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 2irm_1_A DATA FIRST_RESID 13 DATA SEQUENCE SWTDDLKVCN QTGVGEAINQ IYKDDGRRCE GYESRDKKCL CISDNNTSLY DATA SEQUENCE AILSGHNGVT VAENALQEMA AELLLGQLNV CNTDEAVKEL IRQSFMSVEK DATA SEQUENCE GYFDSINPHV ATKTAIQLHL SXXXXXXXXX XXXXXXVLQK LDSLNNALSV DATA SEQUENCE GSSAVLALIH RSHLYLGNIG NCRALLCKTD EHDTLTVTQL SVDHNLLNAE DATA SEQUENCE EAARLFRLGL MAQNFEGVPL YSTRCIGNYL GKAGYKDCNF LSSATAEPVI DATA SEQUENCE FEPEIVGGIQ ITPACRFLVL MSSGLCRALH EIFPGDASTG NRELVRMISE DATA SEQUENCE EFQNQSTLGG VAQSVVHRIV QAHHDTYMQL VEEHRSVTFN SRDDVTLLIR DATA SEQUENCE NFNY 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.700 174.600 0.166 0.000 1.055 13 S CA 0.000 58.255 58.200 0.091 0.000 1.107 13 S CB 0.000 63.236 63.200 0.060 0.000 0.593 14 W N 3.855 125.145 121.300 -0.016 0.000 2.601 14 W HA -0.009 4.633 4.660 -0.030 0.000 0.333 14 W C 1.797 178.305 176.519 -0.019 0.000 1.080 14 W CA 1.623 58.957 57.345 -0.017 0.000 1.212 14 W CB -0.029 29.423 29.460 -0.014 0.000 1.127 14 W HN 0.664 nan 8.180 nan 0.000 0.558 15 T N 0.330 115.009 114.554 0.209 0.000 2.720 15 T HA -0.299 4.033 4.350 -0.029 0.000 0.268 15 T C 1.472 176.135 174.700 -0.061 0.000 1.037 15 T CA 1.667 63.790 62.100 0.037 0.000 1.144 15 T CB -0.240 68.635 68.868 0.013 0.000 0.864 15 T HN 0.415 nan 8.240 nan 0.000 0.444 16 D N 1.623 121.885 120.400 -0.230 0.000 2.276 16 D HA -0.141 4.481 4.640 -0.029 0.000 0.200 16 D C 1.744 177.960 176.300 -0.140 0.000 1.004 16 D CA 1.375 55.195 54.000 -0.300 0.000 0.898 16 D CB -0.321 40.117 40.800 -0.604 0.000 0.906 16 D HN 0.523 nan 8.370 nan 0.000 0.457 17 D N -0.643 119.726 120.400 -0.052 0.000 2.259 17 D HA 0.057 4.679 4.640 -0.029 0.000 0.216 17 D C 0.855 177.150 176.300 -0.007 0.000 0.961 17 D CA -0.112 53.881 54.000 -0.010 0.000 0.878 17 D CB 0.192 41.017 40.800 0.042 0.000 1.009 17 D HN 0.198 nan 8.370 nan 0.000 0.490 18 L N 1.882 123.105 121.223 -0.000 0.000 2.640 18 L HA -0.119 4.203 4.340 -0.029 0.000 0.300 18 L C 1.061 177.923 176.870 -0.013 0.000 1.259 18 L CA 0.369 55.207 54.840 -0.005 0.000 0.879 18 L CB 0.000 42.053 42.059 -0.010 0.000 1.125 18 L HN -0.076 nan 8.230 nan 0.000 0.507 19 K N 1.783 122.179 120.400 -0.007 0.000 2.559 19 K HA 0.114 4.416 4.320 -0.029 0.000 0.279 19 K C -0.536 176.061 176.600 -0.005 0.000 0.967 19 K CA -0.285 55.999 56.287 -0.004 0.000 1.000 19 K CB 0.623 33.124 32.500 0.002 0.000 0.890 19 K HN 0.442 nan 8.250 nan 0.000 0.501 20 V N 1.607 121.523 119.914 0.004 0.000 2.532 20 V HA 0.254 4.356 4.120 -0.029 0.000 0.295 20 V C -0.038 176.081 176.094 0.042 0.000 1.041 20 V CA -1.255 61.054 62.300 0.016 0.000 0.926 20 V CB 1.286 33.114 31.823 0.008 0.000 0.992 20 V HN 0.876 nan 8.190 nan 0.000 0.457 21 C N 6.132 125.481 119.300 0.081 0.000 2.416 21 C HA 0.351 4.793 4.460 -0.029 0.000 0.355 21 C C 1.687 176.733 174.990 0.093 0.000 1.211 21 C CA -0.240 58.856 59.018 0.129 0.000 1.699 21 C CB -1.326 26.589 27.740 0.291 0.000 2.310 21 C HN 1.066 nan 8.230 nan 0.000 0.539 22 N N 3.531 122.270 118.700 0.066 0.000 2.571 22 N HA -0.077 4.646 4.740 -0.029 0.000 0.189 22 N C 0.763 176.294 175.510 0.035 0.000 1.154 22 N CA 0.633 53.708 53.050 0.040 0.000 0.907 22 N CB -0.304 38.201 38.487 0.030 0.000 0.977 22 N HN 0.846 nan 8.380 nan 0.000 0.449 23 Q N -0.628 119.205 119.800 0.054 0.000 2.189 23 Q HA 0.249 4.571 4.340 -0.029 0.000 0.221 23 Q C -0.719 175.266 176.000 -0.024 0.000 0.848 23 Q CA 0.014 55.833 55.803 0.026 0.000 1.007 23 Q CB 0.696 29.471 28.738 0.062 0.000 1.116 23 Q HN 0.145 nan 8.270 nan 0.000 0.481 24 T N -0.297 114.252 114.554 -0.008 0.000 2.928 24 T HA 0.568 4.900 4.350 -0.029 0.000 0.296 24 T C -0.392 174.291 174.700 -0.029 0.000 1.000 24 T CA -0.671 61.402 62.100 -0.045 0.000 0.989 24 T CB 1.688 70.567 68.868 0.019 0.000 1.005 24 T HN 0.213 nan 8.240 nan 0.000 0.442 25 G N 1.384 110.150 108.800 -0.055 0.000 2.415 25 G HA2 0.632 4.574 3.960 -0.029 0.000 0.327 25 G HA3 0.632 4.574 3.960 -0.029 0.000 0.327 25 G C -0.950 173.927 174.900 -0.037 0.000 1.182 25 G CA -0.541 44.533 45.100 -0.044 0.000 0.924 25 G HN 0.682 nan 8.290 nan 0.000 0.470 26 V N 0.915 120.813 119.914 -0.026 0.000 2.513 26 V HA 0.847 4.949 4.120 -0.029 0.000 0.299 26 V C 0.652 176.731 176.094 -0.024 0.000 1.035 26 V CA -0.495 61.792 62.300 -0.021 0.000 0.889 26 V CB 1.669 33.483 31.823 -0.015 0.000 0.988 26 V HN 0.981 nan 8.190 nan 0.000 0.440 27 G N 2.825 111.613 108.800 -0.020 0.000 2.513 27 G HA2 0.773 4.716 3.960 -0.029 0.000 0.317 27 G HA3 0.773 4.716 3.960 -0.029 0.000 0.317 27 G C -1.178 173.715 174.900 -0.012 0.000 1.277 27 G CA -0.389 44.702 45.100 -0.015 0.000 0.955 27 G HN 0.659 nan 8.290 nan 0.000 0.484 28 E N -0.228 119.965 120.200 -0.012 0.000 2.308 28 E HA 0.603 4.936 4.350 -0.029 0.000 0.275 28 E C -0.841 175.757 176.600 -0.003 0.000 0.890 28 E CA -0.853 55.539 56.400 -0.012 0.000 0.754 28 E CB 2.570 32.255 29.700 -0.025 0.000 1.207 28 E HN 0.709 nan 8.360 nan 0.000 0.426 29 A N 2.660 125.483 122.820 0.005 0.000 2.374 29 A HA 0.583 4.886 4.320 -0.029 0.000 0.305 29 A C -0.949 176.638 177.584 0.005 0.000 1.053 29 A CA -0.661 51.387 52.037 0.018 0.000 0.726 29 A CB 0.833 19.864 19.000 0.051 0.000 1.229 29 A HN 0.620 nan 8.150 nan 0.000 0.431 30 I N 1.856 122.430 120.570 0.007 0.000 2.638 30 I HA 0.257 4.409 4.170 -0.029 0.000 0.286 30 I C 0.595 176.714 176.117 0.003 0.000 1.088 30 I CA -0.134 61.166 61.300 -0.000 0.000 1.397 30 I CB 0.681 38.684 38.000 0.005 0.000 1.414 30 I HN 0.824 nan 8.210 nan 0.000 0.566 31 N N 5.763 124.458 118.700 -0.008 0.000 2.345 31 N HA 0.070 4.793 4.740 -0.029 0.000 0.243 31 N C -1.152 174.347 175.510 -0.020 0.000 1.246 31 N CA 0.083 53.120 53.050 -0.022 0.000 0.863 31 N CB 0.337 38.812 38.487 -0.020 0.000 1.096 31 N HN 0.699 nan 8.380 nan 0.000 0.446 32 Q N 0.516 120.276 119.800 -0.067 0.000 2.389 32 Q HA 0.488 4.811 4.340 -0.029 0.000 0.277 32 Q C -0.977 174.912 176.000 -0.185 0.000 1.082 32 Q CA -0.687 55.074 55.803 -0.071 0.000 0.810 32 Q CB 2.302 31.047 28.738 0.013 0.000 1.374 32 Q HN 0.598 nan 8.270 nan 0.000 0.422 33 I N 2.700 123.213 120.570 -0.096 0.000 2.330 33 I HA 0.244 4.396 4.170 -0.029 0.000 0.289 33 I C -1.042 175.075 176.117 0.000 0.000 1.001 33 I CA -0.768 60.465 61.300 -0.111 0.000 1.193 33 I CB 0.550 38.531 38.000 -0.030 0.000 1.345 33 I HN 0.474 nan 8.210 nan 0.000 0.461 34 Y N 6.277 126.541 120.300 -0.060 0.000 2.436 34 Y HA 0.219 4.751 4.550 -0.030 0.000 0.336 34 Y C 0.568 176.444 175.900 -0.040 0.000 1.049 34 Y CA -0.864 57.172 58.100 -0.107 0.000 1.294 34 Y CB 0.063 38.220 38.460 -0.505 0.000 1.179 34 Y HN 0.294 nan 8.280 nan 0.000 0.520 35 K N 3.310 123.844 120.400 0.223 0.000 2.205 35 K HA 0.000 4.303 4.320 -0.029 0.000 0.279 35 K C 1.171 177.928 176.600 0.263 0.000 1.027 35 K CA -0.131 56.269 56.287 0.189 0.000 0.932 35 K CB 0.908 33.490 32.500 0.137 0.000 1.032 35 K HN 0.810 nan 8.250 nan 0.000 0.466 36 D N 2.164 122.704 120.400 0.233 0.000 2.133 36 D HA -0.271 4.351 4.640 -0.029 0.000 0.195 36 D C 0.956 177.336 176.300 0.133 0.000 0.997 36 D CA 1.799 55.922 54.000 0.204 0.000 0.840 36 D CB 0.283 41.154 40.800 0.118 0.000 0.947 36 D HN 0.681 nan 8.370 nan 0.000 0.452 37 D N -0.562 119.903 120.400 0.108 0.000 2.204 37 D HA -0.189 4.434 4.640 -0.029 0.000 0.189 37 D C 1.616 177.973 176.300 0.095 0.000 1.006 37 D CA 3.987 58.036 54.000 0.082 0.000 0.855 37 D CB -0.613 40.231 40.800 0.074 0.000 0.946 37 D HN 0.498 nan 8.370 nan 0.000 0.448 38 G N -1.074 107.813 108.800 0.144 0.000 3.514 38 G HA2 -0.179 3.763 3.960 -0.029 0.000 0.197 38 G HA3 -0.179 3.763 3.960 -0.029 0.000 0.197 38 G C 0.466 175.463 174.900 0.162 0.000 1.098 38 G CA 0.146 45.345 45.100 0.164 0.000 0.884 38 G HN 0.529 nan 8.290 nan 0.000 0.433 39 R N 1.079 121.647 120.500 0.113 0.000 2.905 39 R HA 0.566 4.888 4.340 -0.029 0.000 0.273 39 R C 0.492 176.858 176.300 0.109 0.000 1.033 39 R CA 0.641 56.792 56.100 0.086 0.000 1.182 39 R CB 0.241 30.582 30.300 0.069 0.000 1.097 39 R HN 0.404 nan 8.270 nan 0.000 0.504 40 R N 0.135 120.683 120.500 0.081 0.000 2.888 40 R HA 0.493 4.815 4.340 -0.029 0.000 0.264 40 R C -1.295 175.053 176.300 0.079 0.000 1.045 40 R CA -0.906 55.259 56.100 0.109 0.000 0.962 40 R CB 1.935 32.294 30.300 0.098 0.000 1.210 40 R HN 0.478 nan 8.270 nan 0.000 0.479 41 C N 1.636 120.982 119.300 0.077 0.000 2.814 41 C HA 0.261 4.703 4.460 -0.029 0.000 0.269 41 C C -0.187 174.829 174.990 0.045 0.000 1.090 41 C CA -0.674 58.376 59.018 0.053 0.000 1.492 41 C CB 0.006 27.772 27.740 0.044 0.000 1.825 41 C HN 0.708 nan 8.230 nan 0.000 0.442 42 E N 1.184 121.413 120.200 0.049 0.000 2.413 42 E HA 0.333 4.665 4.350 -0.029 0.000 0.263 42 E C 0.925 177.559 176.600 0.057 0.000 1.015 42 E CA 0.135 56.564 56.400 0.048 0.000 0.916 42 E CB 1.066 30.797 29.700 0.051 0.000 0.947 42 E HN 0.797 nan 8.360 nan 0.000 0.440 43 G N 1.084 109.918 108.800 0.056 0.000 2.553 43 G HA2 -0.024 3.919 3.960 -0.029 0.000 0.278 43 G HA3 -0.024 3.919 3.960 -0.029 0.000 0.278 43 G C -0.205 174.782 174.900 0.145 0.000 1.349 43 G CA 0.107 45.258 45.100 0.085 0.000 1.037 43 G HN 0.653 nan 8.290 nan 0.000 0.508 44 Y N -0.400 119.906 120.300 0.010 0.000 2.697 44 Y HA 0.238 4.771 4.550 -0.029 0.000 0.268 44 Y C 0.916 176.821 175.900 0.009 0.000 1.092 44 Y CA 0.483 58.589 58.100 0.010 0.000 1.304 44 Y CB -0.267 38.200 38.460 0.013 0.000 1.446 44 Y HN 0.503 nan 8.280 nan 0.000 0.491 45 E N 1.548 121.683 120.200 -0.109 0.000 2.351 45 E HA 0.249 4.581 4.350 -0.029 0.000 0.266 45 E C -0.102 176.440 176.600 -0.097 0.000 1.031 45 E CA 0.109 56.404 56.400 -0.174 0.000 0.911 45 E CB 0.998 30.684 29.700 -0.023 0.000 0.986 45 E HN 0.135 nan 8.360 nan 0.000 0.446 46 S N 2.601 118.228 115.700 -0.121 0.000 2.565 46 S HA 0.140 4.592 4.470 -0.029 0.000 0.276 46 S C 0.631 175.200 174.600 -0.052 0.000 1.326 46 S CA -0.678 57.479 58.200 -0.072 0.000 1.045 46 S CB 0.435 63.587 63.200 -0.078 0.000 0.918 46 S HN 0.524 nan 8.310 nan 0.000 0.505 47 R N 1.849 122.327 120.500 -0.037 0.000 2.290 47 R HA 0.161 4.483 4.340 -0.029 0.000 0.197 47 R C -0.661 175.608 176.300 -0.051 0.000 0.913 47 R CA 0.033 56.112 56.100 -0.035 0.000 1.040 47 R CB -0.087 30.196 30.300 -0.028 0.000 0.992 47 R HN 0.560 nan 8.270 nan 0.000 0.500 48 D N 1.907 122.278 120.400 -0.049 0.000 2.277 48 D HA 0.156 4.778 4.640 -0.029 0.000 0.249 48 D C -0.131 176.145 176.300 -0.039 0.000 1.134 48 D CA 0.377 54.348 54.000 -0.047 0.000 0.863 48 D CB 1.114 41.890 40.800 -0.040 0.000 1.143 48 D HN -0.382 nan 8.370 nan 0.000 0.458 49 K N 2.337 122.719 120.400 -0.029 0.000 2.292 49 K HA 0.395 4.697 4.320 -0.029 0.000 0.257 49 K C -0.175 176.416 176.600 -0.015 0.000 0.940 49 K CA -0.739 55.535 56.287 -0.021 0.000 0.811 49 K CB 2.047 34.551 32.500 0.006 0.000 1.120 49 K HN 0.361 nan 8.250 nan 0.000 0.428 50 K N -0.255 120.129 120.400 -0.027 0.000 2.267 50 K HA 0.696 4.998 4.320 -0.029 0.000 0.246 50 K C -0.572 176.018 176.600 -0.017 0.000 0.954 50 K CA -0.923 55.357 56.287 -0.011 0.000 0.824 50 K CB 1.762 34.255 32.500 -0.011 0.000 1.167 50 K HN 0.577 nan 8.250 nan 0.000 0.431 51 C N 2.098 121.403 119.300 0.008 0.000 2.783 51 C HA 0.742 5.184 4.460 -0.029 0.000 0.312 51 C C -1.841 173.167 174.990 0.030 0.000 1.182 51 C CA -0.757 58.258 59.018 -0.006 0.000 1.432 51 C CB 0.385 28.113 27.740 -0.021 0.000 1.933 51 C HN 0.833 nan 8.230 nan 0.000 0.473 52 L N 3.963 125.193 121.223 0.011 0.000 2.511 52 L HA 0.483 4.805 4.340 -0.029 0.000 0.252 52 L C -0.300 176.523 176.870 -0.079 0.000 1.542 52 L CA -0.737 54.134 54.840 0.052 0.000 0.822 52 L CB -0.713 41.475 42.059 0.215 0.000 1.050 52 L HN 0.656 nan 8.230 nan 0.000 0.516 53 C N 1.509 120.685 119.300 -0.208 0.000 2.341 53 C HA 0.765 5.207 4.460 -0.029 0.000 0.338 53 C C 0.580 175.471 174.990 -0.165 0.000 1.257 53 C CA -0.549 58.386 59.018 -0.139 0.000 1.883 53 C CB 0.863 28.539 27.740 -0.108 0.000 2.334 53 C HN 0.563 nan 8.230 nan 0.000 0.524 54 I N 2.952 123.475 120.570 -0.078 0.000 2.328 54 I HA 0.192 4.344 4.170 -0.029 0.000 0.287 54 I C 1.390 177.491 176.117 -0.027 0.000 1.012 54 I CA 0.547 61.819 61.300 -0.048 0.000 1.195 54 I CB 1.488 39.485 38.000 -0.006 0.000 1.350 54 I HN 0.840 nan 8.210 nan 0.000 0.464 55 S N 3.716 119.402 115.700 -0.023 0.000 2.446 55 S HA 0.070 4.522 4.470 -0.029 0.000 0.225 55 S C 0.324 174.929 174.600 0.009 0.000 1.016 55 S CA 0.782 58.979 58.200 -0.006 0.000 0.943 55 S CB -0.046 63.152 63.200 -0.003 0.000 0.786 55 S HN 0.772 nan 8.310 nan 0.000 0.508 56 D N -1.719 118.690 120.400 0.015 0.000 2.742 56 D HA 0.279 4.901 4.640 -0.029 0.000 0.262 56 D C 0.145 176.457 176.300 0.020 0.000 1.240 56 D CA -0.589 53.423 54.000 0.020 0.000 0.752 56 D CB -0.154 40.664 40.800 0.030 0.000 1.290 56 D HN -0.172 nan 8.370 nan 0.000 0.420 57 N N 0.664 119.373 118.700 0.015 0.000 2.122 57 N HA -0.221 4.502 4.740 -0.029 0.000 0.199 57 N C 0.907 176.420 175.510 0.006 0.000 1.007 57 N CA 1.761 54.818 53.050 0.011 0.000 0.892 57 N CB -0.479 38.010 38.487 0.004 0.000 1.050 57 N HN 0.431 nan 8.380 nan 0.000 0.468 58 N N -0.427 118.266 118.700 -0.011 0.000 2.258 58 N HA -0.007 4.715 4.740 -0.029 0.000 0.183 58 N C 0.198 175.708 175.510 0.000 0.000 1.029 58 N CA 0.649 53.667 53.050 -0.053 0.000 0.857 58 N CB -0.536 37.852 38.487 -0.166 0.000 1.008 58 N HN 0.149 nan 8.380 nan 0.000 0.433 59 T N 1.394 115.985 114.554 0.061 0.000 2.817 59 T HA 0.505 4.838 4.350 -0.029 0.000 0.293 59 T C 0.231 174.961 174.700 0.050 0.000 0.964 59 T CA -0.562 61.618 62.100 0.134 0.000 1.085 59 T CB 1.079 70.060 68.868 0.188 0.000 0.921 59 T HN 0.207 nan 8.240 nan 0.000 0.502 60 S N 2.806 118.521 115.700 0.025 0.000 2.556 60 S HA 0.729 5.181 4.470 -0.029 0.000 0.271 60 S C -1.302 173.157 174.600 -0.235 0.000 1.135 60 S CA -1.064 57.062 58.200 -0.123 0.000 0.858 60 S CB 1.398 64.522 63.200 -0.126 0.000 1.114 60 S HN 0.633 nan 8.310 nan 0.000 0.468 61 L N 2.147 123.117 121.223 -0.422 0.000 2.385 61 L HA 0.636 4.959 4.340 -0.029 0.000 0.273 61 L C -2.024 174.490 176.870 -0.594 0.000 0.990 61 L CA -0.852 53.782 54.840 -0.343 0.000 0.821 61 L CB 1.593 43.559 42.059 -0.155 0.000 1.279 61 L HN 0.909 nan 8.230 nan 0.000 0.412 62 Y N 3.168 123.508 120.300 0.067 0.000 2.338 62 Y HA 0.746 5.278 4.550 -0.030 0.000 0.333 62 Y C 0.062 175.992 175.900 0.050 0.000 0.968 62 Y CA -0.691 57.442 58.100 0.054 0.000 1.123 62 Y CB 2.049 40.548 38.460 0.064 0.000 1.165 62 Y HN 0.553 nan 8.280 nan 0.000 0.452 63 A N 3.857 126.767 122.820 0.149 0.000 2.520 63 A HA 0.881 5.184 4.320 -0.029 0.000 0.298 63 A C -1.527 176.100 177.584 0.071 0.000 1.051 63 A CA -0.647 51.447 52.037 0.095 0.000 0.690 63 A CB 1.143 20.172 19.000 0.049 0.000 1.281 63 A HN 0.701 nan 8.150 nan 0.000 0.402 64 I N 1.601 122.208 120.570 0.062 0.000 2.498 64 I HA 0.452 4.605 4.170 -0.029 0.000 0.290 64 I C -1.328 174.808 176.117 0.031 0.000 1.032 64 I CA -0.620 60.702 61.300 0.036 0.000 1.073 64 I CB 1.965 39.982 38.000 0.028 0.000 1.251 64 I HN 0.448 nan 8.210 nan 0.000 0.426 65 L N 5.134 126.363 121.223 0.011 0.000 2.343 65 L HA 0.387 4.709 4.340 -0.029 0.000 0.278 65 L C -0.173 176.669 176.870 -0.047 0.000 0.996 65 L CA 0.061 54.901 54.840 0.001 0.000 0.831 65 L CB 1.827 43.893 42.059 0.011 0.000 1.232 65 L HN 0.484 nan 8.230 nan 0.000 0.413 66 S N 1.883 117.527 115.700 -0.095 0.000 2.410 66 S HA 0.537 4.990 4.470 -0.029 0.000 0.304 66 S C 0.483 174.845 174.600 -0.396 0.000 1.095 66 S CA -0.678 57.404 58.200 -0.197 0.000 1.089 66 S CB 0.968 64.064 63.200 -0.173 0.000 0.968 66 S HN 0.732 nan 8.310 nan 0.000 0.480 67 G N 2.057 110.696 108.800 -0.270 0.000 2.406 67 G HA2 0.361 4.303 3.960 -0.029 0.000 0.251 67 G HA3 0.361 4.303 3.960 -0.029 0.000 0.251 67 G C -0.806 173.902 174.900 -0.320 0.000 1.271 67 G CA -0.381 44.574 45.100 -0.242 0.000 0.859 67 G HN 0.776 nan 8.290 nan 0.000 0.540 68 H N 1.651 120.735 119.070 0.023 0.000 2.511 68 H HA 0.235 4.773 4.556 -0.030 0.000 0.328 68 H C 0.616 175.974 175.328 0.050 0.000 1.044 68 H CA -0.757 55.309 56.048 0.029 0.000 1.212 68 H CB 1.111 30.878 29.762 0.007 0.000 1.428 68 H HN 0.648 nan 8.280 nan 0.000 0.483 69 N N 1.381 120.189 118.700 0.179 0.000 2.809 69 N HA -0.179 4.543 4.740 -0.029 0.000 0.244 69 N C 0.270 175.840 175.510 0.099 0.000 1.018 69 N CA 1.492 54.622 53.050 0.133 0.000 0.917 69 N CB -0.806 37.771 38.487 0.149 0.000 1.130 69 N HN 0.862 nan 8.380 nan 0.000 0.591 70 G N -1.994 106.854 108.800 0.080 0.000 2.519 70 G HA2 0.418 4.361 3.960 -0.029 0.000 0.292 70 G HA3 0.418 4.361 3.960 -0.029 0.000 0.292 70 G C -0.064 174.857 174.900 0.035 0.000 1.507 70 G CA -0.010 45.126 45.100 0.060 0.000 0.806 70 G HN 0.154 nan 8.290 nan 0.000 0.523 71 V N 0.260 120.194 119.914 0.033 0.000 3.431 71 V HA 0.105 4.208 4.120 -0.029 0.000 0.253 71 V C 2.510 178.625 176.094 0.036 0.000 1.184 71 V CA 2.644 64.958 62.300 0.023 0.000 1.104 71 V CB -0.313 31.524 31.823 0.024 0.000 0.799 71 V HN 0.867 nan 8.190 nan 0.000 0.462 72 T N 0.772 115.351 114.554 0.041 0.000 2.592 72 T HA -0.247 4.085 4.350 -0.029 0.000 0.267 72 T C 1.818 176.547 174.700 0.048 0.000 1.060 72 T CA 2.365 64.488 62.100 0.039 0.000 1.167 72 T CB -0.373 68.511 68.868 0.026 0.000 0.863 72 T HN 0.374 nan 8.240 nan 0.000 0.431 73 V N 1.413 121.365 119.914 0.063 0.000 2.358 73 V HA -0.142 3.960 4.120 -0.029 0.000 0.246 73 V C 2.816 178.941 176.094 0.051 0.000 1.047 73 V CA 1.660 64.007 62.300 0.078 0.000 1.035 73 V CB -1.218 30.655 31.823 0.083 0.000 0.658 73 V HN 0.558 nan 8.190 nan 0.000 0.452 74 A N -0.446 122.391 122.820 0.029 0.000 1.877 74 A HA -0.241 4.061 4.320 -0.029 0.000 0.216 74 A C 2.154 179.765 177.584 0.045 0.000 1.186 74 A CA 1.890 53.939 52.037 0.020 0.000 0.620 74 A CB -0.503 18.488 19.000 -0.015 0.000 0.822 74 A HN 0.592 nan 8.150 nan 0.000 0.443 75 E N -0.018 120.220 120.200 0.063 0.000 2.026 75 E HA -0.240 4.092 4.350 -0.029 0.000 0.206 75 E C 1.922 178.575 176.600 0.088 0.000 1.028 75 E CA 1.529 57.995 56.400 0.110 0.000 0.845 75 E CB -0.231 29.541 29.700 0.120 0.000 0.772 75 E HN 0.554 nan 8.360 nan 0.000 0.462 76 N N 0.267 118.997 118.700 0.050 0.000 2.137 76 N HA -0.190 4.532 4.740 -0.029 0.000 0.190 76 N C 1.578 177.105 175.510 0.029 0.000 1.017 76 N CA 1.359 54.424 53.050 0.025 0.000 0.859 76 N CB -0.412 38.088 38.487 0.022 0.000 1.002 76 N HN 0.186 nan 8.380 nan 0.000 0.428 77 A N 1.303 124.146 122.820 0.039 0.000 1.898 77 A HA -0.018 4.284 4.320 -0.029 0.000 0.216 77 A C 2.291 179.875 177.584 0.000 0.000 1.181 77 A CA 0.664 52.715 52.037 0.024 0.000 0.620 77 A CB -0.620 18.404 19.000 0.040 0.000 0.819 77 A HN 0.249 nan 8.150 nan 0.000 0.442 78 L N -0.514 120.724 121.223 0.025 0.000 2.027 78 L HA -0.199 4.124 4.340 -0.029 0.000 0.206 78 L C 2.731 179.624 176.870 0.038 0.000 1.074 78 L CA 1.653 56.508 54.840 0.024 0.000 0.745 78 L CB -0.565 41.526 42.059 0.053 0.000 0.898 78 L HN 0.469 nan 8.230 nan 0.000 0.433 79 Q N -0.329 119.516 119.800 0.074 0.000 2.096 79 Q HA -0.312 4.011 4.340 -0.029 0.000 0.204 79 Q C 1.915 177.924 176.000 0.016 0.000 0.982 79 Q CA 1.986 57.832 55.803 0.071 0.000 0.850 79 Q CB -0.222 28.536 28.738 0.033 0.000 0.901 79 Q HN 0.615 nan 8.270 nan 0.000 0.422 80 E N 0.070 120.268 120.200 -0.004 0.000 2.072 80 E HA -0.051 4.281 4.350 -0.029 0.000 0.190 80 E C 2.064 178.641 176.600 -0.037 0.000 0.982 80 E CA 0.572 56.961 56.400 -0.019 0.000 0.803 80 E CB 0.137 29.828 29.700 -0.015 0.000 0.755 80 E HN 0.275 nan 8.360 nan 0.000 0.453 81 M N -0.169 119.394 119.600 -0.060 0.000 2.200 81 M HA -0.018 4.444 4.480 -0.029 0.000 0.265 81 M C 2.447 178.704 176.300 -0.071 0.000 1.066 81 M CA 1.096 56.335 55.300 -0.102 0.000 1.127 81 M CB -0.114 32.378 32.600 -0.180 0.000 1.379 81 M HN 0.151 nan 8.290 nan 0.000 0.420 82 A N 0.886 123.681 122.820 -0.042 0.000 1.902 82 A HA -0.038 4.264 4.320 -0.029 0.000 0.217 82 A C 2.404 179.973 177.584 -0.024 0.000 1.181 82 A CA 1.990 54.011 52.037 -0.027 0.000 0.623 82 A CB -0.822 18.179 19.000 0.001 0.000 0.818 82 A HN 0.490 nan 8.150 nan 0.000 0.443 83 A N -0.703 122.106 122.820 -0.018 0.000 1.968 83 A HA -0.062 4.240 4.320 -0.029 0.000 0.217 83 A C 1.853 179.422 177.584 -0.026 0.000 1.169 83 A CA 1.637 53.663 52.037 -0.017 0.000 0.638 83 A CB -0.323 18.668 19.000 -0.015 0.000 0.812 83 A HN 0.575 nan 8.150 nan 0.000 0.446 84 E N -1.302 118.876 120.200 -0.036 0.000 2.385 84 E HA 0.111 4.443 4.350 -0.029 0.000 0.194 84 E C -0.342 176.229 176.600 -0.049 0.000 1.013 84 E CA 0.527 56.904 56.400 -0.038 0.000 0.866 84 E CB 0.185 29.862 29.700 -0.038 0.000 0.832 84 E HN 0.648 nan 8.360 nan 0.000 0.500 85 L N -2.546 118.643 121.223 -0.057 0.000 2.527 85 L HA 0.405 4.728 4.340 -0.029 0.000 0.261 85 L C -0.137 176.696 176.870 -0.062 0.000 1.534 85 L CA 0.075 54.872 54.840 -0.071 0.000 0.757 85 L CB 0.430 42.434 42.059 -0.091 0.000 0.999 85 L HN -0.098 nan 8.230 nan 0.000 0.517 86 L N 0.409 121.607 121.223 -0.043 0.000 3.481 86 L HA 0.299 4.622 4.340 -0.029 0.000 0.338 86 L C -0.132 176.728 176.870 -0.016 0.000 1.039 86 L CA -0.045 54.777 54.840 -0.029 0.000 1.313 86 L CB 1.187 43.230 42.059 -0.028 0.000 2.046 86 L HN 0.446 nan 8.230 nan 0.000 0.609 87 L N -1.226 119.987 121.223 -0.016 0.000 2.462 87 L HA 0.772 5.095 4.340 -0.029 0.000 0.255 87 L C -0.738 176.126 176.870 -0.010 0.000 1.076 87 L CA -0.389 54.446 54.840 -0.008 0.000 0.920 87 L CB 0.879 42.936 42.059 -0.004 0.000 1.214 87 L HN 0.027 nan 8.230 nan 0.000 0.472 88 G N 2.041 110.836 108.800 -0.008 0.000 2.866 88 G HA2 0.449 4.391 3.960 -0.029 0.000 0.318 88 G HA3 0.449 4.391 3.960 -0.029 0.000 0.318 88 G C -0.002 174.886 174.900 -0.021 0.000 1.336 88 G CA -0.232 44.862 45.100 -0.010 0.000 1.067 88 G HN 0.646 nan 8.290 nan 0.000 0.515 89 Q N 1.731 121.506 119.800 -0.042 0.000 2.322 89 Q HA 0.251 4.574 4.340 -0.029 0.000 0.203 89 Q C 1.868 177.816 176.000 -0.085 0.000 0.923 89 Q CA 0.187 55.958 55.803 -0.052 0.000 0.949 89 Q CB 0.401 29.108 28.738 -0.052 0.000 1.039 89 Q HN 0.611 nan 8.270 nan 0.000 0.496 90 L N -0.204 120.956 121.223 -0.105 0.000 2.408 90 L HA 0.011 4.333 4.340 -0.029 0.000 0.215 90 L C 1.016 177.821 176.870 -0.108 0.000 1.081 90 L CA 0.375 55.085 54.840 -0.217 0.000 0.840 90 L CB 0.043 41.864 42.059 -0.396 0.000 1.002 90 L HN 0.297 nan 8.230 nan 0.000 0.468 91 N N -1.139 117.566 118.700 0.008 0.000 2.515 91 N HA -0.104 4.618 4.740 -0.029 0.000 0.185 91 N C 1.316 176.840 175.510 0.025 0.000 1.109 91 N CA 0.356 53.442 53.050 0.060 0.000 0.903 91 N CB -0.257 38.270 38.487 0.067 0.000 0.969 91 N HN 0.097 nan 8.380 nan 0.000 0.450 92 V N 0.237 120.147 119.914 -0.007 0.000 3.406 92 V HA 0.109 4.211 4.120 -0.029 0.000 0.263 92 V C 0.021 176.105 176.094 -0.016 0.000 1.172 92 V CA 0.212 62.506 62.300 -0.010 0.000 1.140 92 V CB -0.701 31.113 31.823 -0.016 0.000 0.784 92 V HN 0.634 nan 8.190 nan 0.000 0.467 93 C N -0.818 118.463 119.300 -0.032 0.000 2.340 93 C HA 0.656 5.098 4.460 -0.029 0.000 0.323 93 C C 0.906 175.887 174.990 -0.014 0.000 1.260 93 C CA -1.052 57.944 59.018 -0.037 0.000 1.464 93 C CB 0.504 28.199 27.740 -0.075 0.000 2.156 93 C HN 0.358 nan 8.230 nan 0.000 0.476 94 N N 1.066 119.770 118.700 0.007 0.000 2.255 94 N HA 0.053 4.775 4.740 -0.029 0.000 0.192 94 N C 1.012 176.539 175.510 0.029 0.000 1.049 94 N CA 1.131 54.201 53.050 0.033 0.000 0.886 94 N CB -0.760 37.745 38.487 0.030 0.000 1.064 94 N HN 0.881 nan 8.380 nan 0.000 0.457 95 T N 0.961 115.524 114.554 0.016 0.000 2.946 95 T HA -0.062 4.270 4.350 -0.029 0.000 0.312 95 T C 0.344 175.059 174.700 0.026 0.000 1.066 95 T CA -0.139 61.971 62.100 0.016 0.000 1.138 95 T CB 0.136 69.011 68.868 0.012 0.000 1.014 95 T HN 0.092 nan 8.240 nan 0.000 0.544 96 D N 3.320 123.751 120.400 0.053 0.000 2.158 96 D HA -0.086 4.537 4.640 -0.029 0.000 0.197 96 D C 1.957 178.343 176.300 0.143 0.000 0.995 96 D CA 1.453 55.556 54.000 0.171 0.000 0.846 96 D CB -0.112 40.743 40.800 0.091 0.000 0.941 96 D HN 0.688 nan 8.370 nan 0.000 0.456 97 E N 0.399 120.639 120.200 0.066 0.000 2.085 97 E HA -0.105 4.227 4.350 -0.029 0.000 0.194 97 E C 2.051 178.664 176.600 0.021 0.000 0.994 97 E CA 1.322 57.749 56.400 0.044 0.000 0.801 97 E CB -0.376 29.339 29.700 0.024 0.000 0.743 97 E HN 0.307 nan 8.360 nan 0.000 0.453 98 A N 0.183 123.002 122.820 -0.001 0.000 1.898 98 A HA -0.125 4.178 4.320 -0.029 0.000 0.216 98 A C 2.446 179.986 177.584 -0.072 0.000 1.181 98 A CA 1.304 53.324 52.037 -0.028 0.000 0.620 98 A CB -0.583 18.399 19.000 -0.031 0.000 0.819 98 A HN 0.153 nan 8.150 nan 0.000 0.442 99 V N 0.126 119.962 119.914 -0.130 0.000 2.407 99 V HA -0.271 3.831 4.120 -0.029 0.000 0.248 99 V C 2.422 178.395 176.094 -0.202 0.000 1.055 99 V CA 2.351 64.475 62.300 -0.293 0.000 1.049 99 V CB -0.715 30.714 31.823 -0.658 0.000 0.662 99 V HN 0.539 nan 8.190 nan 0.000 0.455 100 K N 0.047 120.422 120.400 -0.041 0.000 2.002 100 K HA -0.242 4.060 4.320 -0.029 0.000 0.209 100 K C 2.247 178.871 176.600 0.040 0.000 1.048 100 K CA 1.783 58.109 56.287 0.065 0.000 0.930 100 K CB -0.258 32.314 32.500 0.120 0.000 0.714 100 K HN 0.320 nan 8.250 nan 0.000 0.438 101 E N 1.360 121.572 120.200 0.019 0.000 2.160 101 E HA -0.165 4.168 4.350 -0.029 0.000 0.195 101 E C 1.723 178.334 176.600 0.018 0.000 0.991 101 E CA 0.992 57.406 56.400 0.022 0.000 0.810 101 E CB -0.239 29.467 29.700 0.010 0.000 0.742 101 E HN 0.232 nan 8.360 nan 0.000 0.466 102 L N 0.385 121.596 121.223 -0.021 0.000 1.994 102 L HA -0.172 4.150 4.340 -0.029 0.000 0.208 102 L C 2.336 179.206 176.870 -0.000 0.000 1.071 102 L CA 1.730 56.549 54.840 -0.036 0.000 0.745 102 L CB -0.377 41.620 42.059 -0.104 0.000 0.892 102 L HN 0.303 nan 8.230 nan 0.000 0.431 103 I N -2.673 117.908 120.570 0.018 0.000 2.315 103 I HA -0.245 3.907 4.170 -0.029 0.000 0.248 103 I C 2.676 178.946 176.117 0.255 0.000 1.117 103 I CA 0.915 62.272 61.300 0.096 0.000 1.404 103 I CB -0.903 37.175 38.000 0.130 0.000 1.071 103 I HN 0.294 nan 8.210 nan 0.000 0.419 104 R N 1.137 121.764 120.500 0.213 0.000 2.083 104 R HA -0.165 4.157 4.340 -0.029 0.000 0.237 104 R C 2.349 178.792 176.300 0.238 0.000 1.137 104 R CA 1.652 57.889 56.100 0.227 0.000 0.951 104 R CB -0.278 30.086 30.300 0.108 0.000 0.851 104 R HN 0.450 nan 8.270 nan 0.000 0.434 105 Q N -0.190 119.699 119.800 0.148 0.000 2.170 105 Q HA -0.090 4.232 4.340 -0.029 0.000 0.203 105 Q C 2.026 178.103 176.000 0.128 0.000 0.976 105 Q CA 1.362 57.237 55.803 0.120 0.000 0.858 105 Q CB -0.348 28.427 28.738 0.062 0.000 0.907 105 Q HN 0.198 nan 8.270 nan 0.000 0.433 106 S N -0.536 115.224 115.700 0.101 0.000 2.383 106 S HA -0.065 4.387 4.470 -0.029 0.000 0.227 106 S C 1.717 176.333 174.600 0.027 0.000 1.026 106 S CA 0.646 58.854 58.200 0.014 0.000 0.981 106 S CB -0.151 62.998 63.200 -0.085 0.000 0.818 106 S HN 0.316 nan 8.310 nan 0.000 0.472 107 F N 1.146 121.183 119.950 0.145 0.000 2.146 107 F HA 0.044 4.556 4.527 -0.024 0.000 0.298 107 F C 2.478 178.487 175.800 0.348 0.000 1.096 107 F CA 1.240 59.407 58.000 0.279 0.000 1.275 107 F CB -0.322 38.837 39.000 0.265 0.000 1.008 107 F HN 0.186 nan 8.300 nan 0.000 0.480 108 M N -0.309 119.573 119.600 0.470 0.000 2.108 108 M HA -0.218 4.244 4.480 -0.029 0.000 0.261 108 M C 2.177 178.555 176.300 0.131 0.000 1.066 108 M CA 2.163 57.647 55.300 0.308 0.000 1.107 108 M CB -0.379 32.349 32.600 0.214 0.000 1.356 108 M HN 0.208 nan 8.290 nan 0.000 0.406 109 S N -1.607 114.162 115.700 0.116 0.000 2.548 109 S HA 0.061 4.514 4.470 -0.029 0.000 0.215 109 S C 1.474 176.107 174.600 0.054 0.000 0.976 109 S CA -0.070 58.167 58.200 0.062 0.000 0.908 109 S CB -0.199 63.029 63.200 0.046 0.000 0.781 109 S HN 0.251 nan 8.310 nan 0.000 0.519 110 V N 1.647 121.605 119.914 0.073 0.000 2.591 110 V HA -0.003 4.099 4.120 -0.029 0.000 0.249 110 V C 2.742 178.874 176.094 0.064 0.000 1.053 110 V CA 1.987 64.327 62.300 0.067 0.000 1.068 110 V CB -0.251 31.616 31.823 0.073 0.000 0.689 110 V HN 0.538 nan 8.190 nan 0.000 0.462 111 E N 0.863 121.044 120.200 -0.031 0.000 2.076 111 E HA -0.219 4.113 4.350 -0.029 0.000 0.190 111 E C 2.085 178.746 176.600 0.103 0.000 0.979 111 E CA 1.396 57.703 56.400 -0.154 0.000 0.807 111 E CB -0.211 28.933 29.700 -0.927 0.000 0.761 111 E HN 0.475 nan 8.360 nan 0.000 0.454 112 K N -0.129 120.296 120.400 0.042 0.000 2.113 112 K HA -0.093 4.209 4.320 -0.029 0.000 0.208 112 K C 1.969 178.643 176.600 0.124 0.000 1.047 112 K CA 1.922 58.259 56.287 0.083 0.000 0.928 112 K CB -0.846 31.677 32.500 0.039 0.000 0.716 112 K HN 0.206 nan 8.250 nan 0.000 0.446 113 G N -0.736 108.122 108.800 0.097 0.000 2.403 113 G HA2 -0.262 3.681 3.960 -0.029 0.000 0.216 113 G HA3 -0.262 3.681 3.960 -0.029 0.000 0.216 113 G C 1.470 176.412 174.900 0.069 0.000 1.154 113 G CA 0.778 45.918 45.100 0.066 0.000 0.784 113 G HN 0.461 nan 8.290 nan 0.000 0.538 114 Y N 0.627 120.923 120.300 -0.006 0.000 2.097 114 Y HA -0.095 4.438 4.550 -0.027 0.000 0.282 114 Y C 2.270 178.095 175.900 -0.125 0.000 1.152 114 Y CA 1.726 59.772 58.100 -0.090 0.000 1.136 114 Y CB -0.273 38.104 38.460 -0.138 0.000 0.975 114 Y HN 0.156 nan 8.280 nan 0.000 0.498 115 F N 0.441 120.418 119.950 0.046 0.000 2.407 115 F HA -0.121 4.387 4.527 -0.031 0.000 0.299 115 F C 1.824 177.570 175.800 -0.090 0.000 1.097 115 F CA 1.249 59.239 58.000 -0.017 0.000 1.422 115 F CB -0.214 38.844 39.000 0.097 0.000 1.067 115 F HN 0.119 nan 8.300 nan 0.000 0.539 116 D N -1.057 119.382 120.400 0.066 0.000 2.194 116 D HA -0.124 4.498 4.640 -0.029 0.000 0.204 116 D C 2.368 178.623 176.300 -0.075 0.000 0.964 116 D CA 1.174 55.176 54.000 0.005 0.000 0.846 116 D CB -0.390 40.418 40.800 0.013 0.000 0.962 116 D HN 0.152 nan 8.370 nan 0.000 0.490 117 S N 0.685 116.286 115.700 -0.165 0.000 2.335 117 S HA -0.113 4.339 4.470 -0.029 0.000 0.217 117 S C 2.081 176.508 174.600 -0.289 0.000 1.032 117 S CA 1.065 59.132 58.200 -0.222 0.000 0.985 117 S CB -0.318 62.718 63.200 -0.274 0.000 0.896 117 S HN 0.335 nan 8.310 nan 0.000 0.445 118 I N 0.928 121.186 120.570 -0.521 0.000 3.001 118 I HA 0.098 4.251 4.170 -0.029 0.000 0.268 118 I C 1.934 177.911 176.117 -0.234 0.000 1.267 118 I CA 1.227 62.215 61.300 -0.520 0.000 1.472 118 I CB -0.884 36.639 38.000 -0.795 0.000 1.089 118 I HN 0.242 nan 8.210 nan 0.000 0.468 119 N N 2.735 121.339 118.700 -0.159 0.000 2.064 119 N HA -0.208 4.515 4.740 -0.029 0.000 0.200 119 N C -0.395 175.083 175.510 -0.053 0.000 1.028 119 N CA 2.996 56.004 53.050 -0.071 0.000 0.880 119 N CB -1.166 37.309 38.487 -0.021 0.000 1.062 119 N HN 0.321 nan 8.380 nan 0.000 0.454 120 P HA -0.141 nan 4.420 nan 0.000 0.217 120 P C 0.881 178.140 177.300 -0.067 0.000 1.150 120 P CA 1.486 64.561 63.100 -0.042 0.000 0.832 120 P CB -0.297 31.371 31.700 -0.053 0.000 0.787 121 H N 0.229 119.207 119.070 -0.153 0.000 2.319 121 H HA -0.106 4.433 4.556 -0.029 0.000 0.297 121 H C 2.090 177.316 175.328 -0.170 0.000 1.097 121 H CA 1.971 57.928 56.048 -0.152 0.000 1.285 121 H CB -0.652 29.004 29.762 -0.176 0.000 1.368 121 H HN 0.061 nan 8.280 nan 0.000 0.495 122 V N -0.388 119.446 119.914 -0.133 0.000 2.343 122 V HA -0.108 3.995 4.120 -0.029 0.000 0.247 122 V C 2.566 178.603 176.094 -0.096 0.000 1.051 122 V CA 1.696 63.863 62.300 -0.222 0.000 1.036 122 V CB -1.120 30.404 31.823 -0.498 0.000 0.654 122 V HN 0.371 nan 8.190 nan 0.000 0.451 123 A N 0.101 122.875 122.820 -0.076 0.000 2.067 123 A HA -0.064 4.239 4.320 -0.029 0.000 0.219 123 A C 2.249 179.807 177.584 -0.044 0.000 1.158 123 A CA 2.135 54.146 52.037 -0.043 0.000 0.661 123 A CB -0.982 17.994 19.000 -0.039 0.000 0.801 123 A HN 0.608 nan 8.150 nan 0.000 0.452 124 T N -0.752 113.763 114.554 -0.066 0.000 2.894 124 T HA -0.035 4.298 4.350 -0.029 0.000 0.258 124 T C 1.988 176.666 174.700 -0.037 0.000 1.043 124 T CA 1.208 63.267 62.100 -0.069 0.000 1.141 124 T CB -0.076 68.720 68.868 -0.120 0.000 0.873 124 T HN 0.538 nan 8.240 nan 0.000 0.449 125 K N 0.756 121.141 120.400 -0.025 0.000 1.991 125 K HA -0.175 4.127 4.320 -0.029 0.000 0.212 125 K C 2.564 179.176 176.600 0.019 0.000 1.049 125 K CA 1.908 58.199 56.287 0.006 0.000 0.932 125 K CB -0.641 31.875 32.500 0.026 0.000 0.717 125 K HN 0.245 nan 8.250 nan 0.000 0.441 126 T N 0.042 114.608 114.554 0.020 0.000 2.803 126 T HA -0.132 4.201 4.350 -0.029 0.000 0.269 126 T C 1.738 176.458 174.700 0.035 0.000 1.052 126 T CA 1.539 63.659 62.100 0.033 0.000 1.136 126 T CB -0.265 68.625 68.868 0.036 0.000 0.864 126 T HN 0.422 nan 8.240 nan 0.000 0.467 127 A N 1.300 124.132 122.820 0.020 0.000 1.877 127 A HA 0.006 4.309 4.320 -0.029 0.000 0.216 127 A C 2.256 179.868 177.584 0.047 0.000 1.186 127 A CA 1.859 53.911 52.037 0.026 0.000 0.620 127 A CB -0.739 18.254 19.000 -0.012 0.000 0.822 127 A HN 0.791 nan 8.150 nan 0.000 0.443 128 I N -2.027 118.559 120.570 0.026 0.000 2.617 128 I HA -0.071 4.081 4.170 -0.029 0.000 0.256 128 I C 2.090 178.248 176.117 0.067 0.000 1.167 128 I CA 2.002 63.324 61.300 0.037 0.000 1.469 128 I CB -0.279 37.727 38.000 0.010 0.000 1.098 128 I HN 0.385 nan 8.210 nan 0.000 0.436 129 Q N 0.372 120.205 119.800 0.054 0.000 2.230 129 Q HA -0.060 4.262 4.340 -0.029 0.000 0.202 129 Q C 2.200 178.230 176.000 0.050 0.000 0.963 129 Q CA 1.198 57.029 55.803 0.048 0.000 0.866 129 Q CB -0.028 28.733 28.738 0.039 0.000 0.931 129 Q HN 0.682 nan 8.270 nan 0.000 0.452 130 L N -0.380 120.885 121.223 0.069 0.000 2.093 130 L HA -0.131 4.191 4.340 -0.029 0.000 0.208 130 L C 0.719 177.609 176.870 0.034 0.000 1.085 130 L CA 1.085 55.958 54.840 0.056 0.000 0.755 130 L CB 0.073 42.183 42.059 0.086 0.000 0.904 130 L HN 0.213 nan 8.230 nan 0.000 0.435 131 H N -1.049 118.021 119.070 -0.001 0.000 3.001 131 H HA 0.182 4.720 4.556 -0.030 0.000 0.248 131 H C 0.336 175.663 175.328 -0.000 0.000 1.663 131 H CA 0.271 56.319 56.048 -0.002 0.000 1.258 131 H CB 0.354 30.114 29.762 -0.003 0.000 1.547 131 H HN 0.122 nan 8.280 nan 0.000 0.557 132 L N -1.482 119.755 121.223 0.023 0.000 3.481 132 L HA 0.320 4.642 4.340 -0.029 0.000 0.338 132 L C 1.091 177.954 176.870 -0.012 0.000 1.039 132 L CA 0.718 55.567 54.840 0.015 0.000 1.313 132 L CB 0.058 42.133 42.059 0.027 0.000 2.046 132 L HN 0.353 nan 8.230 nan 0.000 0.609 150 L N -0.763 120.462 121.223 0.003 0.000 2.049 150 L HA 0.049 4.372 4.340 -0.029 0.000 0.203 150 L C 2.045 178.920 176.870 0.008 0.000 1.074 150 L CA 2.342 57.184 54.840 0.004 0.000 0.749 150 L CB -0.165 41.894 42.059 0.001 0.000 0.907 150 L HN 0.665 nan 8.230 nan 0.000 0.439 151 Q N -1.227 118.579 119.800 0.009 0.000 2.451 151 Q HA -0.414 3.908 4.340 -0.029 0.000 0.176 151 Q C 1.715 177.725 176.000 0.017 0.000 2.730 151 Q CA 2.198 58.010 55.803 0.014 0.000 0.574 151 Q CB -1.327 27.421 28.738 0.016 0.000 0.548 151 Q HN 0.437 nan 8.270 nan 0.000 0.607 152 K N 1.304 121.714 120.400 0.016 0.000 2.103 152 K HA -0.130 4.172 4.320 -0.029 0.000 0.207 152 K C 1.644 178.257 176.600 0.023 0.000 1.048 152 K CA 1.808 58.107 56.287 0.020 0.000 0.930 152 K CB -0.159 32.352 32.500 0.018 0.000 0.716 152 K HN 0.389 nan 8.250 nan 0.000 0.444 153 L N 1.337 122.571 121.223 0.018 0.000 2.450 153 L HA -0.161 4.162 4.340 -0.029 0.000 0.224 153 L C 1.834 178.718 176.870 0.023 0.000 1.149 153 L CA 1.104 55.955 54.840 0.018 0.000 0.816 153 L CB -0.392 41.671 42.059 0.007 0.000 0.932 153 L HN 0.287 nan 8.230 nan 0.000 0.449 154 D N -0.893 119.522 120.400 0.025 0.000 2.144 154 D HA -0.144 4.479 4.640 -0.029 0.000 0.200 154 D C 2.225 178.552 176.300 0.044 0.000 0.978 154 D CA 1.212 55.231 54.000 0.032 0.000 0.833 154 D CB 0.252 41.070 40.800 0.031 0.000 0.961 154 D HN 0.158 nan 8.370 nan 0.000 0.470 155 S N -0.087 115.639 115.700 0.044 0.000 2.345 155 S HA -0.094 4.359 4.470 -0.029 0.000 0.220 155 S C 1.866 176.501 174.600 0.059 0.000 1.031 155 S CA 0.404 58.636 58.200 0.053 0.000 0.996 155 S CB -0.232 62.997 63.200 0.047 0.000 0.882 155 S HN 0.254 nan 8.310 nan 0.000 0.445 156 L N 2.720 123.974 121.223 0.050 0.000 2.043 156 L HA -0.117 4.205 4.340 -0.029 0.000 0.212 156 L C 2.257 179.165 176.870 0.064 0.000 1.075 156 L CA 1.501 56.373 54.840 0.054 0.000 0.752 156 L CB -1.759 40.325 42.059 0.041 0.000 0.891 156 L HN 0.382 nan 8.230 nan 0.000 0.432 157 N N 0.861 119.596 118.700 0.058 0.000 2.272 157 N HA -0.178 4.544 4.740 -0.029 0.000 0.185 157 N C 0.711 176.274 175.510 0.089 0.000 1.014 157 N CA 0.717 53.807 53.050 0.067 0.000 0.870 157 N CB -0.141 38.371 38.487 0.042 0.000 0.975 157 N HN 0.488 nan 8.380 nan 0.000 0.433 158 N N 0.382 119.137 118.700 0.091 0.000 2.683 158 N HA 0.099 4.822 4.740 -0.029 0.000 0.256 158 N C 0.812 176.392 175.510 0.117 0.000 1.270 158 N CA -0.229 52.890 53.050 0.114 0.000 0.954 158 N CB 0.331 38.887 38.487 0.114 0.000 1.289 158 N HN 0.182 nan 8.380 nan 0.000 0.508 159 A N 0.217 123.100 122.820 0.106 0.000 2.167 159 A HA -0.023 4.279 4.320 -0.029 0.000 0.214 159 A C 1.433 179.075 177.584 0.096 0.000 1.151 159 A CA 0.412 52.506 52.037 0.096 0.000 0.735 159 A CB -0.273 18.778 19.000 0.084 0.000 0.802 159 A HN 0.384 nan 8.150 nan 0.000 0.467 160 L N -0.199 121.086 121.223 0.104 0.000 2.762 160 L HA 0.134 4.456 4.340 -0.029 0.000 0.250 160 L C 1.429 178.435 176.870 0.226 0.000 1.160 160 L CA 1.255 56.173 54.840 0.130 0.000 0.951 160 L CB -1.495 40.612 42.059 0.080 0.000 1.148 160 L HN 0.272 nan 8.230 nan 0.000 0.424 161 S N -2.494 113.318 115.700 0.187 0.000 2.556 161 S HA 0.219 4.671 4.470 -0.029 0.000 0.216 161 S C 0.674 175.375 174.600 0.169 0.000 0.970 161 S CA -0.387 57.928 58.200 0.192 0.000 0.912 161 S CB -0.315 62.998 63.200 0.189 0.000 0.790 161 S HN 0.161 nan 8.310 nan 0.000 0.504 162 V N 2.114 122.122 119.914 0.158 0.000 2.555 162 V HA 0.660 4.762 4.120 -0.029 0.000 0.286 162 V C 0.983 177.140 176.094 0.106 0.000 1.044 162 V CA 0.542 62.925 62.300 0.137 0.000 1.026 162 V CB 0.513 32.407 31.823 0.119 0.000 0.981 162 V HN 0.618 nan 8.190 nan 0.000 0.480 163 G N 3.080 111.927 108.800 0.079 0.000 2.706 163 G HA2 0.655 4.597 3.960 -0.029 0.000 0.307 163 G HA3 0.655 4.597 3.960 -0.029 0.000 0.307 163 G C -1.192 173.738 174.900 0.051 0.000 1.307 163 G CA -0.191 44.909 45.100 0.000 0.000 0.790 163 G HN 0.753 nan 8.290 nan 0.000 0.503 164 S N -1.143 114.592 115.700 0.057 0.000 2.566 164 S HA 0.650 5.102 4.470 -0.029 0.000 0.273 164 S C -0.343 174.307 174.600 0.083 0.000 1.157 164 S CA -0.372 57.824 58.200 -0.007 0.000 0.938 164 S CB 1.453 64.638 63.200 -0.025 0.000 1.087 164 S HN 0.775 nan 8.310 nan 0.000 0.474 165 S N 2.180 117.905 115.700 0.042 0.000 2.614 165 S HA 0.823 5.275 4.470 -0.029 0.000 0.265 165 S C -0.088 174.565 174.600 0.088 0.000 1.303 165 S CA -0.075 58.207 58.200 0.137 0.000 1.000 165 S CB 1.105 64.424 63.200 0.197 0.000 0.935 165 S HN 1.153 nan 8.310 nan 0.000 0.551 166 A N 1.013 123.916 122.820 0.139 0.000 2.547 166 A HA 0.684 4.986 4.320 -0.029 0.000 0.297 166 A C -1.422 176.260 177.584 0.164 0.000 1.056 166 A CA -0.547 51.585 52.037 0.157 0.000 0.688 166 A CB 1.553 20.704 19.000 0.252 0.000 1.282 166 A HN 0.749 nan 8.150 nan 0.000 0.400 167 V N 3.599 123.591 119.914 0.130 0.000 2.524 167 V HA 0.710 4.812 4.120 -0.029 0.000 0.297 167 V C -1.895 174.280 176.094 0.136 0.000 1.035 167 V CA -0.580 61.799 62.300 0.132 0.000 0.867 167 V CB 1.247 33.120 31.823 0.082 0.000 1.004 167 V HN 1.342 nan 8.190 nan 0.000 0.426 168 L N 5.446 126.772 121.223 0.171 0.000 2.406 168 L HA 1.017 5.339 4.340 -0.029 0.000 0.270 168 L C -0.068 176.907 176.870 0.174 0.000 0.982 168 L CA -0.815 54.113 54.840 0.147 0.000 0.843 168 L CB 1.342 43.452 42.059 0.085 0.000 1.225 168 L HN 0.652 nan 8.230 nan 0.000 0.412 169 A N 4.585 127.524 122.820 0.197 0.000 2.328 169 A HA 0.709 5.011 4.320 -0.029 0.000 0.284 169 A C -0.481 177.257 177.584 0.258 0.000 1.160 169 A CA -0.434 51.748 52.037 0.242 0.000 0.818 169 A CB 0.813 19.974 19.000 0.269 0.000 1.087 169 A HN 0.881 nan 8.150 nan 0.000 0.504 170 L N 5.311 126.689 121.223 0.258 0.000 2.353 170 L HA 0.447 4.769 4.340 -0.029 0.000 0.270 170 L C -1.094 175.966 176.870 0.317 0.000 1.003 170 L CA -0.387 54.584 54.840 0.218 0.000 0.862 170 L CB 0.647 42.788 42.059 0.137 0.000 1.221 170 L HN 0.686 nan 8.230 nan 0.000 0.430 171 I N 4.851 125.603 120.570 0.303 0.000 2.294 171 I HA 0.150 4.302 4.170 -0.029 0.000 0.295 171 I C 0.221 176.514 176.117 0.294 0.000 1.098 171 I CA -0.071 61.420 61.300 0.318 0.000 1.277 171 I CB 0.183 38.379 38.000 0.327 0.000 1.434 171 I HN 0.467 nan 8.210 nan 0.000 0.498 172 H N 9.020 128.239 119.070 0.248 0.000 2.661 172 H HA 0.235 4.773 4.556 -0.030 0.000 0.290 172 H C -0.187 175.267 175.328 0.211 0.000 1.082 172 H CA -0.773 55.381 56.048 0.176 0.000 1.234 172 H CB 0.500 30.319 29.762 0.094 0.000 1.387 172 H HN 0.685 nan 8.280 nan 0.000 0.476 173 R N 3.520 123.937 120.500 -0.139 0.000 2.865 173 R HA -0.203 4.119 4.340 -0.029 0.000 0.269 173 R C -0.264 176.006 176.300 -0.050 0.000 0.915 173 R CA 0.753 56.772 56.100 -0.135 0.000 0.715 173 R CB -2.773 27.372 30.300 -0.258 0.000 1.735 173 R HN 0.753 nan 8.270 nan 0.000 0.506 174 S N -0.986 114.666 115.700 -0.080 0.000 3.380 174 S HA -0.190 4.262 4.470 -0.029 0.000 0.300 174 S C -0.122 174.284 174.600 -0.324 0.000 1.255 174 S CA 1.623 59.703 58.200 -0.201 0.000 0.963 174 S CB -0.973 62.077 63.200 -0.251 0.000 1.106 174 S HN 0.853 nan 8.310 nan 0.000 0.629 175 H N -0.634 118.456 119.070 0.034 0.000 2.667 175 H HA 0.587 5.125 4.556 -0.030 0.000 0.353 175 H C -0.427 174.949 175.328 0.080 0.000 1.072 175 H CA -0.679 55.386 56.048 0.029 0.000 1.214 175 H CB 1.563 31.417 29.762 0.154 0.000 1.600 175 H HN 0.241 nan 8.280 nan 0.000 0.527 176 L N 4.241 125.495 121.223 0.051 0.000 2.282 176 L HA 0.393 4.715 4.340 -0.029 0.000 0.288 176 L C -1.590 175.220 176.870 -0.100 0.000 1.033 176 L CA -0.341 54.548 54.840 0.082 0.000 0.807 176 L CB 0.367 42.459 42.059 0.056 0.000 1.209 176 L HN 0.371 nan 8.230 nan 0.000 0.423 177 Y N 5.319 125.696 120.300 0.130 0.000 2.485 177 Y HA 0.692 5.225 4.550 -0.029 0.000 0.345 177 Y C -0.604 175.360 175.900 0.108 0.000 0.998 177 Y CA -0.890 57.270 58.100 0.100 0.000 1.059 177 Y CB 2.031 40.543 38.460 0.087 0.000 1.234 177 Y HN 0.450 nan 8.280 nan 0.000 0.461 178 L N 2.527 123.885 121.223 0.225 0.000 2.476 178 L HA 0.725 5.048 4.340 -0.029 0.000 0.269 178 L C -0.912 176.059 176.870 0.168 0.000 0.965 178 L CA -0.163 54.782 54.840 0.174 0.000 0.845 178 L CB 1.465 43.588 42.059 0.107 0.000 1.259 178 L HN 0.799 nan 8.230 nan 0.000 0.403 179 G N 3.397 112.329 108.800 0.220 0.000 2.557 179 G HA2 0.542 4.484 3.960 -0.029 0.000 0.310 179 G HA3 0.542 4.484 3.960 -0.029 0.000 0.310 179 G C -1.021 174.041 174.900 0.270 0.000 1.328 179 G CA -0.521 44.735 45.100 0.261 0.000 0.945 179 G HN 0.768 nan 8.290 nan 0.000 0.494 180 N N 0.820 119.561 118.700 0.069 0.000 2.284 180 N HA 0.725 5.447 4.740 -0.029 0.000 0.289 180 N C -1.535 173.949 175.510 -0.044 0.000 1.179 180 N CA -0.911 52.181 53.050 0.071 0.000 0.774 180 N CB 2.555 41.058 38.487 0.027 0.000 1.548 180 N HN 0.486 nan 8.380 nan 0.000 0.473 181 I N 0.779 121.383 120.570 0.056 0.000 2.692 181 I HA 0.655 4.807 4.170 -0.029 0.000 0.293 181 I C 0.514 176.743 176.117 0.187 0.000 1.200 181 I CA 0.182 61.549 61.300 0.112 0.000 1.036 181 I CB 1.240 39.162 38.000 -0.129 0.000 1.258 181 I HN 1.069 nan 8.210 nan 0.000 0.421 182 G N 5.653 114.636 108.800 0.306 0.000 2.498 182 G HA2 -0.298 3.645 3.960 -0.029 0.000 0.245 182 G HA3 -0.298 3.645 3.960 -0.029 0.000 0.245 182 G C 0.235 175.177 174.900 0.070 0.000 1.204 182 G CA 0.435 45.628 45.100 0.155 0.000 0.933 182 G HN 0.640 nan 8.290 nan 0.000 0.574 183 N N 0.136 118.885 118.700 0.080 0.000 2.290 183 N HA 0.039 4.761 4.740 -0.029 0.000 0.179 183 N C 1.444 176.966 175.510 0.020 0.000 1.016 183 N CA 1.158 54.233 53.050 0.041 0.000 0.871 183 N CB -0.813 37.726 38.487 0.087 0.000 0.987 183 N HN 0.756 nan 8.380 nan 0.000 0.431 184 C N 1.603 120.927 119.300 0.039 0.000 2.746 184 C HA 0.152 4.594 4.460 -0.029 0.000 0.403 184 C C 1.092 176.079 174.990 -0.004 0.000 1.270 184 C CA -0.375 58.657 59.018 0.023 0.000 1.978 184 C CB -0.461 27.303 27.740 0.040 0.000 2.724 184 C HN 0.355 nan 8.230 nan 0.000 0.678 185 R N 0.485 120.982 120.500 -0.005 0.000 2.740 185 R HA 0.639 4.962 4.340 -0.029 0.000 0.273 185 R C -1.386 174.909 176.300 -0.008 0.000 0.998 185 R CA -0.361 55.726 56.100 -0.022 0.000 0.900 185 R CB 1.593 31.872 30.300 -0.035 0.000 1.223 185 R HN 0.861 nan 8.270 nan 0.000 0.466 186 A N 4.650 127.461 122.820 -0.014 0.000 2.343 186 A HA 0.611 4.914 4.320 -0.029 0.000 0.308 186 A C -1.293 176.278 177.584 -0.023 0.000 1.092 186 A CA -0.678 51.358 52.037 -0.003 0.000 0.751 186 A CB 0.955 19.967 19.000 0.021 0.000 1.203 186 A HN 0.544 nan 8.150 nan 0.000 0.452 187 L N 3.245 124.449 121.223 -0.032 0.000 2.365 187 L HA 0.516 4.838 4.340 -0.029 0.000 0.273 187 L C -0.775 176.047 176.870 -0.081 0.000 1.000 187 L CA -0.798 54.006 54.840 -0.060 0.000 0.819 187 L CB 1.790 43.806 42.059 -0.072 0.000 1.284 187 L HN 0.541 nan 8.230 nan 0.000 0.418 188 L N 2.668 123.839 121.223 -0.087 0.000 2.307 188 L HA 0.464 4.786 4.340 -0.029 0.000 0.284 188 L C -0.935 175.817 176.870 -0.196 0.000 1.023 188 L CA -0.162 54.615 54.840 -0.105 0.000 0.810 188 L CB 1.648 43.690 42.059 -0.029 0.000 1.231 188 L HN 0.740 nan 8.230 nan 0.000 0.423 189 C N 5.262 124.344 119.300 -0.364 0.000 2.251 189 C HA 0.463 4.905 4.460 -0.029 0.000 0.323 189 C C 0.433 175.277 174.990 -0.243 0.000 1.241 189 C CA -0.903 57.851 59.018 -0.441 0.000 1.601 189 C CB 0.456 27.579 27.740 -1.029 0.000 2.251 189 C HN 0.698 nan 8.230 nan 0.000 0.488 190 K N 1.054 121.382 120.400 -0.119 0.000 2.156 190 K HA 0.588 4.890 4.320 -0.029 0.000 0.254 190 K C -0.052 176.541 176.600 -0.011 0.000 0.950 190 K CA -0.138 56.124 56.287 -0.042 0.000 0.849 190 K CB 1.576 34.059 32.500 -0.028 0.000 1.100 190 K HN 0.615 nan 8.250 nan 0.000 0.434 191 T N 1.508 116.075 114.554 0.022 0.000 2.794 191 T HA 0.249 4.581 4.350 -0.029 0.000 0.280 191 T C -0.753 173.964 174.700 0.029 0.000 0.987 191 T CA -0.628 61.496 62.100 0.040 0.000 0.993 191 T CB 0.609 69.516 68.868 0.063 0.000 0.939 191 T HN 0.728 nan 8.240 nan 0.000 0.449 192 D N 2.563 122.986 120.400 0.038 0.000 2.535 192 D HA 0.356 4.978 4.640 -0.029 0.000 0.240 192 D C 1.089 177.390 176.300 0.002 0.000 1.200 192 D CA -0.390 53.621 54.000 0.019 0.000 1.088 192 D CB 0.364 41.183 40.800 0.032 0.000 1.197 192 D HN 0.480 nan 8.370 nan 0.000 0.620 193 E N -1.661 118.492 120.200 -0.078 0.000 2.158 193 E HA -0.072 4.261 4.350 -0.029 0.000 0.191 193 E C 0.256 176.717 176.600 -0.232 0.000 0.982 193 E CA 0.868 57.134 56.400 -0.223 0.000 0.823 193 E CB -0.069 29.395 29.700 -0.394 0.000 0.766 193 E HN 0.519 nan 8.360 nan 0.000 0.468 194 H N -0.422 118.650 119.070 0.003 0.000 2.492 194 H HA 0.388 4.926 4.556 -0.031 0.000 0.264 194 H C -0.487 174.847 175.328 0.010 0.000 1.150 194 H CA -0.664 55.388 56.048 0.005 0.000 0.962 194 H CB -0.493 29.271 29.762 0.004 0.000 1.766 194 H HN -0.074 nan 8.280 nan 0.000 0.589 195 D N -0.431 120.072 120.400 0.172 0.000 3.395 195 D HA -0.287 4.335 4.640 -0.029 0.000 0.238 195 D C 1.568 177.935 176.300 0.112 0.000 1.741 195 D CA 3.093 57.161 54.000 0.114 0.000 1.135 195 D CB -0.540 40.312 40.800 0.087 0.000 0.767 195 D HN 0.486 nan 8.370 nan 0.000 0.934 196 T N -1.667 112.926 114.554 0.065 0.000 2.684 196 T HA 0.151 4.483 4.350 -0.029 0.000 0.253 196 T C 0.991 175.734 174.700 0.072 0.000 1.057 196 T CA 0.544 62.685 62.100 0.069 0.000 1.162 196 T CB 0.035 68.939 68.868 0.060 0.000 0.868 196 T HN 0.349 nan 8.240 nan 0.000 0.409 197 L N 2.322 123.575 121.223 0.051 0.000 2.504 197 L HA 0.412 4.735 4.340 -0.029 0.000 0.265 197 L C -0.785 176.084 176.870 -0.002 0.000 0.975 197 L CA -0.824 54.038 54.840 0.037 0.000 0.864 197 L CB 2.158 44.253 42.059 0.061 0.000 1.212 197 L HN 0.471 nan 8.230 nan 0.000 0.416 198 T N 0.475 115.019 114.554 -0.017 0.000 2.762 198 T HA 0.476 4.808 4.350 -0.029 0.000 0.303 198 T C -0.017 174.644 174.700 -0.065 0.000 0.977 198 T CA -0.627 61.455 62.100 -0.030 0.000 0.961 198 T CB 1.010 69.870 68.868 -0.015 0.000 0.944 198 T HN 0.114 nan 8.240 nan 0.000 0.481 199 V N 4.105 123.977 119.914 -0.070 0.000 2.555 199 V HA 0.502 4.605 4.120 -0.029 0.000 0.286 199 V C 0.942 176.993 176.094 -0.071 0.000 1.044 199 V CA -0.237 62.010 62.300 -0.089 0.000 1.026 199 V CB 0.983 32.758 31.823 -0.081 0.000 0.981 199 V HN 1.091 nan 8.190 nan 0.000 0.480 200 T N 4.830 119.339 114.554 -0.076 0.000 3.066 200 T HA 0.251 4.583 4.350 -0.029 0.000 0.318 200 T C -0.567 174.099 174.700 -0.056 0.000 0.979 200 T CA -0.608 61.457 62.100 -0.058 0.000 1.025 200 T CB 0.977 69.817 68.868 -0.048 0.000 1.002 200 T HN 0.804 nan 8.240 nan 0.000 0.453 201 Q N 5.119 124.887 119.800 -0.054 0.000 2.262 201 Q HA 0.157 4.479 4.340 -0.029 0.000 0.272 201 Q C 0.416 176.388 176.000 -0.047 0.000 1.076 201 Q CA -0.583 55.188 55.803 -0.052 0.000 0.905 201 Q CB 0.478 29.181 28.738 -0.058 0.000 1.182 201 Q HN 0.615 nan 8.270 nan 0.000 0.390 202 L N 2.631 123.832 121.223 -0.038 0.000 2.307 202 L HA 0.068 4.390 4.340 -0.029 0.000 0.211 202 L C 1.323 178.169 176.870 -0.039 0.000 1.099 202 L CA 0.732 55.554 54.840 -0.030 0.000 0.816 202 L CB -1.551 40.503 42.059 -0.009 0.000 0.952 202 L HN 0.612 nan 8.230 nan 0.000 0.455 203 S N 0.019 115.690 115.700 -0.048 0.000 2.589 203 S HA 0.304 4.756 4.470 -0.029 0.000 0.265 203 S C -0.110 174.413 174.600 -0.128 0.000 1.342 203 S CA -0.328 57.826 58.200 -0.078 0.000 1.005 203 S CB 1.414 64.573 63.200 -0.070 0.000 0.909 203 S HN -0.049 nan 8.310 nan 0.000 0.555 204 V N 3.518 123.301 119.914 -0.219 0.000 2.443 204 V HA 0.308 4.410 4.120 -0.029 0.000 0.293 204 V C -0.779 175.009 176.094 -0.510 0.000 1.021 204 V CA -0.914 61.202 62.300 -0.307 0.000 0.848 204 V CB 1.650 33.306 31.823 -0.278 0.000 0.998 204 V HN 0.943 nan 8.190 nan 0.000 0.424 205 D N 3.578 123.786 120.400 -0.321 0.000 2.382 205 D HA 0.096 4.718 4.640 -0.029 0.000 0.259 205 D C 0.117 176.252 176.300 -0.276 0.000 1.224 205 D CA 0.368 54.208 54.000 -0.267 0.000 0.894 205 D CB 0.519 41.226 40.800 -0.156 0.000 1.127 205 D HN 0.620 nan 8.370 nan 0.000 0.487 206 H N 2.593 121.617 119.070 -0.077 0.000 2.508 206 H HA 0.205 4.742 4.556 -0.032 0.000 0.224 206 H C 0.424 175.697 175.328 -0.092 0.000 1.723 206 H CA -0.537 55.459 56.048 -0.086 0.000 1.251 206 H CB 0.020 29.725 29.762 -0.094 0.000 1.627 206 H HN 0.422 nan 8.280 nan 0.000 0.543 207 N N -0.194 118.500 118.700 -0.010 0.000 3.364 207 N HA 0.018 4.741 4.740 -0.029 0.000 0.294 207 N C -0.252 175.198 175.510 -0.100 0.000 1.562 207 N CA -0.786 52.225 53.050 -0.065 0.000 0.862 207 N CB 0.923 39.363 38.487 -0.078 0.000 1.691 207 N HN -0.003 nan 8.380 nan 0.000 0.572 208 L N 0.580 121.717 121.223 -0.143 0.000 2.551 208 L HA 0.214 4.536 4.340 -0.029 0.000 0.228 208 L C 2.109 178.903 176.870 -0.127 0.000 1.153 208 L CA 0.764 55.515 54.840 -0.149 0.000 0.851 208 L CB -1.167 40.777 42.059 -0.192 0.000 0.959 208 L HN 0.525 nan 8.230 nan 0.000 0.451 209 L N -0.992 120.136 121.223 -0.158 0.000 2.362 209 L HA -0.121 4.201 4.340 -0.029 0.000 0.219 209 L C 1.046 177.848 176.870 -0.113 0.000 1.134 209 L CA 0.616 55.350 54.840 -0.176 0.000 0.807 209 L CB -0.364 41.558 42.059 -0.229 0.000 0.927 209 L HN 0.388 nan 8.230 nan 0.000 0.447 210 N N 0.137 118.780 118.700 -0.094 0.000 2.501 210 N HA 0.254 4.977 4.740 -0.029 0.000 0.245 210 N C 1.012 176.488 175.510 -0.055 0.000 0.974 210 N CA 0.202 53.209 53.050 -0.071 0.000 0.941 210 N CB 1.507 39.954 38.487 -0.067 0.000 1.122 210 N HN 0.031 nan 8.380 nan 0.000 0.507 211 A N 4.053 126.841 122.820 -0.053 0.000 1.927 211 A HA -0.236 4.066 4.320 -0.029 0.000 0.220 211 A C 1.847 179.405 177.584 -0.044 0.000 1.185 211 A CA 1.466 53.471 52.037 -0.052 0.000 0.639 211 A CB -0.369 18.598 19.000 -0.055 0.000 0.820 211 A HN 0.863 nan 8.150 nan 0.000 0.451 212 E N -0.245 119.934 120.200 -0.034 0.000 2.085 212 E HA -0.222 4.111 4.350 -0.029 0.000 0.194 212 E C 1.804 178.400 176.600 -0.007 0.000 0.994 212 E CA 1.272 57.661 56.400 -0.019 0.000 0.801 212 E CB -0.396 29.297 29.700 -0.012 0.000 0.743 212 E HN 0.637 nan 8.360 nan 0.000 0.453 213 E N 0.878 121.073 120.200 -0.007 0.000 2.072 213 E HA -0.107 4.225 4.350 -0.029 0.000 0.191 213 E C 2.128 178.723 176.600 -0.008 0.000 0.985 213 E CA 0.992 57.390 56.400 -0.004 0.000 0.801 213 E CB -0.306 29.391 29.700 -0.004 0.000 0.750 213 E HN 0.257 nan 8.360 nan 0.000 0.452 214 A N 1.644 124.449 122.820 -0.024 0.000 1.883 214 A HA -0.172 4.130 4.320 -0.029 0.000 0.217 214 A C 2.437 180.050 177.584 0.048 0.000 1.186 214 A CA 2.427 54.459 52.037 -0.007 0.000 0.624 214 A CB -0.704 18.277 19.000 -0.031 0.000 0.822 214 A HN 0.279 nan 8.150 nan 0.000 0.444 215 A N -0.999 121.828 122.820 0.011 0.000 2.019 215 A HA -0.137 4.165 4.320 -0.029 0.000 0.219 215 A C 2.239 179.902 177.584 0.133 0.000 1.164 215 A CA 1.510 53.571 52.037 0.041 0.000 0.644 215 A CB -0.476 18.508 19.000 -0.027 0.000 0.805 215 A HN 0.524 nan 8.150 nan 0.000 0.449 216 R N -0.572 119.974 120.500 0.077 0.000 2.081 216 R HA -0.043 4.279 4.340 -0.029 0.000 0.235 216 R C 1.925 178.277 176.300 0.087 0.000 1.131 216 R CA 1.395 57.534 56.100 0.065 0.000 0.960 216 R CB -0.307 30.008 30.300 0.024 0.000 0.856 216 R HN 0.569 nan 8.270 nan 0.000 0.436 217 L N -0.757 120.533 121.223 0.112 0.000 2.049 217 L HA -0.135 4.187 4.340 -0.029 0.000 0.203 217 L C 2.236 179.207 176.870 0.169 0.000 1.074 217 L CA 0.844 55.763 54.840 0.132 0.000 0.749 217 L CB -0.643 41.514 42.059 0.164 0.000 0.907 217 L HN 0.123 nan 8.230 nan 0.000 0.439 218 F N 1.269 121.248 119.950 0.048 0.000 2.079 218 F HA -0.369 4.148 4.527 -0.017 0.000 0.296 218 F C 2.640 178.454 175.800 0.024 0.000 1.084 218 F CA 1.888 59.911 58.000 0.039 0.000 1.236 218 F CB -0.200 38.817 39.000 0.027 0.000 0.984 218 F HN -0.071 nan 8.300 nan 0.000 0.488 219 R N -0.320 120.257 120.500 0.129 0.000 2.276 219 R HA 0.050 4.373 4.340 -0.029 0.000 0.203 219 R C 1.897 178.173 176.300 -0.040 0.000 1.017 219 R CA 0.643 56.753 56.100 0.016 0.000 1.010 219 R CB -0.136 30.218 30.300 0.089 0.000 0.900 219 R HN 0.389 nan 8.270 nan 0.000 0.469 220 L N -1.052 120.154 121.223 -0.028 0.000 2.567 220 L HA 0.184 4.507 4.340 -0.029 0.000 0.225 220 L C 1.048 177.881 176.870 -0.062 0.000 1.119 220 L CA 0.560 55.370 54.840 -0.050 0.000 0.871 220 L CB 0.405 42.428 42.059 -0.060 0.000 1.036 220 L HN 0.415 nan 8.230 nan 0.000 0.459 221 G N 0.348 109.096 108.800 -0.087 0.000 2.168 221 G HA2 -0.201 3.741 3.960 -0.029 0.000 0.197 221 G HA3 -0.201 3.741 3.960 -0.029 0.000 0.197 221 G C 0.022 174.889 174.900 -0.056 0.000 0.997 221 G CA -0.476 44.563 45.100 -0.100 0.000 0.658 221 G HN 0.145 nan 8.290 nan 0.000 0.513 222 L N 1.019 122.240 121.223 -0.003 0.000 2.379 222 L HA 0.850 5.172 4.340 -0.029 0.000 0.269 222 L C 1.003 177.954 176.870 0.134 0.000 1.084 222 L CA -0.782 54.101 54.840 0.072 0.000 0.802 222 L CB 1.357 43.513 42.059 0.162 0.000 1.175 222 L HN 0.459 nan 8.230 nan 0.000 0.448 223 M N 0.555 120.249 119.600 0.156 0.000 2.690 223 M HA 0.617 5.079 4.480 -0.029 0.000 0.302 223 M C 0.370 176.833 176.300 0.271 0.000 1.234 223 M CA -0.694 54.726 55.300 0.201 0.000 0.853 223 M CB 1.875 34.552 32.600 0.128 0.000 1.748 223 M HN 0.480 nan 8.290 nan 0.000 0.469 224 A N 0.283 123.257 122.820 0.256 0.000 1.940 224 A HA -0.152 4.150 4.320 -0.029 0.000 0.219 224 A C 1.842 179.585 177.584 0.265 0.000 1.176 224 A CA 1.992 54.203 52.037 0.290 0.000 0.631 224 A CB -0.863 18.248 19.000 0.184 0.000 0.814 224 A HN 0.957 nan 8.150 nan 0.000 0.446 225 Q N 0.291 120.186 119.800 0.159 0.000 2.291 225 Q HA -0.103 4.220 4.340 -0.029 0.000 0.206 225 Q C 1.523 177.552 176.000 0.048 0.000 0.976 225 Q CA 1.322 57.182 55.803 0.095 0.000 0.875 225 Q CB -0.223 28.554 28.738 0.064 0.000 0.927 225 Q HN 0.657 nan 8.270 nan 0.000 0.450 226 N N -0.722 117.986 118.700 0.014 0.000 2.453 226 N HA -0.091 4.631 4.740 -0.029 0.000 0.183 226 N C 0.075 175.390 175.510 -0.325 0.000 1.041 226 N CA 0.878 53.829 53.050 -0.164 0.000 0.900 226 N CB 0.099 38.401 38.487 -0.309 0.000 0.961 226 N HN 0.304 nan 8.380 nan 0.000 0.443 227 F N 0.919 120.911 119.950 0.071 0.000 2.668 227 F HA 0.264 4.778 4.527 -0.022 0.000 0.301 227 F C 0.629 176.409 175.800 -0.033 0.000 1.106 227 F CA -0.541 57.467 58.000 0.013 0.000 1.289 227 F CB 0.218 39.263 39.000 0.076 0.000 1.006 227 F HN -0.249 nan 8.300 nan 0.000 0.535 228 E N 0.306 120.548 120.200 0.070 0.000 2.413 228 E HA 0.254 4.586 4.350 -0.029 0.000 0.263 228 E C 1.337 177.920 176.600 -0.029 0.000 1.015 228 E CA 0.791 57.214 56.400 0.038 0.000 0.916 228 E CB 0.593 30.305 29.700 0.020 0.000 0.947 228 E HN 0.445 nan 8.360 nan 0.000 0.440 229 G N 1.923 110.727 108.800 0.006 0.000 2.328 229 G HA2 -0.327 3.616 3.960 -0.029 0.000 0.256 229 G HA3 -0.327 3.616 3.960 -0.029 0.000 0.256 229 G C 0.382 175.265 174.900 -0.029 0.000 1.014 229 G CA 0.425 45.514 45.100 -0.018 0.000 0.620 229 G HN 0.605 nan 8.290 nan 0.000 0.530 230 V N 2.190 122.074 119.914 -0.050 0.000 2.353 230 V HA 0.612 4.714 4.120 -0.029 0.000 0.264 230 V C 0.236 176.403 176.094 0.123 0.000 1.049 230 V CA -0.800 61.497 62.300 -0.005 0.000 0.896 230 V CB 0.939 32.679 31.823 -0.138 0.000 1.025 230 V HN 0.115 nan 8.190 nan 0.000 0.475 231 P HA -0.171 nan 4.420 nan 0.000 0.205 231 P C 0.531 177.925 177.300 0.157 0.000 1.046 231 P CA 1.421 64.606 63.100 0.141 0.000 0.968 231 P CB 0.162 31.934 31.700 0.121 0.000 0.753 232 L N -2.843 118.465 121.223 0.141 0.000 2.669 232 L HA 0.273 4.595 4.340 -0.029 0.000 0.273 232 L C -0.874 176.039 176.870 0.072 0.000 1.441 232 L CA -0.843 54.057 54.840 0.101 0.000 0.745 232 L CB -0.140 41.964 42.059 0.074 0.000 1.044 232 L HN -0.033 nan 8.230 nan 0.000 0.523 233 Y N 2.265 122.566 120.300 0.001 0.000 2.745 233 Y HA -0.052 4.479 4.550 -0.032 0.000 0.335 233 Y C 1.048 176.903 175.900 -0.074 0.000 1.212 233 Y CA 0.373 58.474 58.100 0.001 0.000 1.535 233 Y CB 0.625 39.197 38.460 0.187 0.000 1.220 233 Y HN 0.563 nan 8.280 nan 0.000 0.531 234 S N 2.410 117.836 115.700 -0.456 0.000 2.548 234 S HA 0.123 4.575 4.470 -0.029 0.000 0.277 234 S C 0.914 175.331 174.600 -0.304 0.000 1.315 234 S CA -0.113 57.908 58.200 -0.298 0.000 1.050 234 S CB 1.091 64.135 63.200 -0.260 0.000 0.918 234 S HN 0.797 nan 8.310 nan 0.000 0.497 235 T N 0.227 114.729 114.554 -0.088 0.000 3.086 235 T HA 0.342 4.675 4.350 -0.029 0.000 0.250 235 T C 0.445 175.117 174.700 -0.047 0.000 1.074 235 T CA -0.403 61.694 62.100 -0.006 0.000 0.988 235 T CB -0.272 68.601 68.868 0.009 0.000 0.988 235 T HN 0.686 nan 8.240 nan 0.000 0.530 236 R N 0.006 120.460 120.500 -0.077 0.000 2.707 236 R HA 0.721 5.043 4.340 -0.029 0.000 0.272 236 R C -1.247 175.026 176.300 -0.045 0.000 1.011 236 R CA -0.718 55.308 56.100 -0.123 0.000 0.893 236 R CB 2.178 32.249 30.300 -0.381 0.000 1.233 236 R HN 0.516 nan 8.270 nan 0.000 0.464 237 C N -1.009 118.303 119.300 0.021 0.000 3.037 237 C HA 0.468 4.910 4.460 -0.029 0.000 0.335 237 C C -1.081 174.066 174.990 0.262 0.000 1.333 237 C CA -1.122 57.964 59.018 0.114 0.000 1.211 237 C CB -0.109 27.683 27.740 0.087 0.000 1.377 237 C HN 0.840 nan 8.230 nan 0.000 0.451 238 I N 2.856 123.573 120.570 0.246 0.000 2.395 238 I HA 0.583 4.736 4.170 -0.029 0.000 0.289 238 I C 1.322 177.345 176.117 -0.156 0.000 1.023 238 I CA 2.404 63.831 61.300 0.212 0.000 1.350 238 I CB 0.823 38.956 38.000 0.222 0.000 1.409 238 I HN 1.656 nan 8.210 nan 0.000 0.507 239 G N 5.551 114.061 108.800 -0.484 0.000 2.527 239 G HA2 -0.385 3.557 3.960 -0.029 0.000 0.268 239 G HA3 -0.385 3.557 3.960 -0.029 0.000 0.268 239 G C 0.222 174.703 174.900 -0.699 0.000 1.175 239 G CA 0.291 44.504 45.100 -1.479 0.000 0.962 239 G HN 1.159 nan 8.290 nan 0.000 0.560 240 N N -1.584 116.799 118.700 -0.529 0.000 2.648 240 N HA -0.197 4.526 4.740 -0.029 0.000 0.265 240 N C 0.418 175.971 175.510 0.071 0.000 1.100 240 N CA 1.796 54.813 53.050 -0.055 0.000 0.715 240 N CB -1.428 37.059 38.487 -0.001 0.000 0.881 240 N HN 1.671 nan 8.380 nan 0.000 0.548 241 Y N 1.816 122.162 120.300 0.077 0.000 2.241 241 Y HA -0.141 4.392 4.550 -0.028 0.000 0.286 241 Y C 1.970 177.975 175.900 0.175 0.000 1.166 241 Y CA 1.771 59.958 58.100 0.145 0.000 1.203 241 Y CB -0.072 38.453 38.460 0.107 0.000 0.977 241 Y HN 0.575 nan 8.280 nan 0.000 0.529 242 L N -0.252 121.079 121.223 0.181 0.000 2.191 242 L HA -0.122 4.201 4.340 -0.029 0.000 0.212 242 L C 2.065 178.964 176.870 0.048 0.000 1.103 242 L CA 2.038 56.942 54.840 0.106 0.000 0.769 242 L CB -1.257 40.917 42.059 0.192 0.000 0.908 242 L HN 0.536 nan 8.230 nan 0.000 0.438 243 G N -1.708 107.148 108.800 0.094 0.000 3.126 243 G HA2 -0.042 3.901 3.960 -0.029 0.000 0.224 243 G HA3 -0.042 3.901 3.960 -0.029 0.000 0.224 243 G C 1.541 176.490 174.900 0.082 0.000 1.142 243 G CA -0.146 45.031 45.100 0.127 0.000 0.759 243 G HN 0.260 nan 8.290 nan 0.000 0.550 244 K N 0.121 120.545 120.400 0.040 0.000 2.183 244 K HA 0.516 4.819 4.320 -0.029 0.000 0.218 244 K C 0.738 177.364 176.600 0.042 0.000 1.025 244 K CA 0.673 56.995 56.287 0.058 0.000 0.944 244 K CB 0.359 32.975 32.500 0.194 0.000 0.936 244 K HN 0.071 nan 8.250 nan 0.000 0.460 245 A N 0.509 123.225 122.820 -0.174 0.000 2.431 245 A HA 0.567 4.869 4.320 -0.029 0.000 0.318 245 A C -0.064 177.213 177.584 -0.512 0.000 1.330 245 A CA -0.068 51.879 52.037 -0.149 0.000 0.804 245 A CB 0.313 19.364 19.000 0.085 0.000 1.135 245 A HN 0.553 nan 8.150 nan 0.000 0.483 246 G N 1.631 110.287 108.800 -0.241 0.000 2.288 246 G HA2 -0.260 3.682 3.960 -0.029 0.000 0.205 246 G HA3 -0.260 3.682 3.960 -0.029 0.000 0.205 246 G C 0.332 175.104 174.900 -0.214 0.000 1.071 246 G CA 0.502 45.454 45.100 -0.247 0.000 0.788 246 G HN 1.830 nan 8.290 nan 0.000 0.491 247 Y N -0.754 119.443 120.300 -0.172 0.000 2.509 247 Y HA 0.236 4.770 4.550 -0.026 0.000 0.293 247 Y C 2.231 178.056 175.900 -0.125 0.000 1.133 247 Y CA 1.056 59.070 58.100 -0.143 0.000 1.283 247 Y CB -0.103 38.279 38.460 -0.130 0.000 1.001 247 Y HN 0.180 nan 8.280 nan 0.000 0.555 248 K N 0.846 120.878 120.400 -0.613 0.000 2.147 248 K HA -0.140 4.162 4.320 -0.029 0.000 0.205 248 K C 0.798 177.290 176.600 -0.179 0.000 1.049 248 K CA 1.354 57.386 56.287 -0.426 0.000 0.936 248 K CB -0.394 31.846 32.500 -0.432 0.000 0.722 248 K HN 0.552 nan 8.250 nan 0.000 0.446 249 D N 0.199 120.533 120.400 -0.110 0.000 2.349 249 D HA -0.040 4.582 4.640 -0.029 0.000 0.224 249 D C 0.071 176.371 176.300 0.000 0.000 1.029 249 D CA 0.099 54.084 54.000 -0.026 0.000 0.879 249 D CB -0.155 40.662 40.800 0.028 0.000 0.906 249 D HN 0.011 nan 8.370 nan 0.000 0.528 250 C N 3.548 122.825 119.300 -0.039 0.000 2.651 250 C HA 0.002 4.444 4.460 -0.029 0.000 0.410 250 C C 1.005 175.967 174.990 -0.046 0.000 1.372 250 C CA -1.189 57.792 59.018 -0.062 0.000 1.707 250 C CB -0.967 26.624 27.740 -0.248 0.000 2.501 250 C HN 0.382 nan 8.230 nan 0.000 0.598 251 N N 4.543 123.260 118.700 0.028 0.000 2.294 251 N HA -0.106 4.616 4.740 -0.029 0.000 0.263 251 N C 0.319 175.915 175.510 0.143 0.000 1.281 251 N CA 0.889 53.982 53.050 0.072 0.000 0.846 251 N CB -0.046 38.505 38.487 0.108 0.000 1.061 251 N HN 1.198 nan 8.380 nan 0.000 0.478 252 F N 0.083 119.973 119.950 -0.100 0.000 2.411 252 F HA -0.212 4.296 4.527 -0.032 0.000 0.393 252 F C -0.677 174.965 175.800 -0.264 0.000 0.576 252 F CA 0.375 58.263 58.000 -0.186 0.000 1.609 252 F CB -1.382 37.496 39.000 -0.203 0.000 2.186 252 F HN 0.436 nan 8.300 nan 0.000 0.274 253 L N 1.030 121.731 121.223 -0.869 0.000 2.858 253 L HA 0.205 4.528 4.340 -0.029 0.000 0.251 253 L C 1.958 178.742 176.870 -0.144 0.000 1.149 253 L CA 0.908 55.362 54.840 -0.643 0.000 0.955 253 L CB 0.273 41.981 42.059 -0.585 0.000 1.289 253 L HN 0.478 nan 8.230 nan 0.000 0.542 254 S N -1.479 114.147 115.700 -0.124 0.000 2.470 254 S HA -0.100 4.352 4.470 -0.029 0.000 0.225 254 S C 1.979 176.588 174.600 0.015 0.000 1.006 254 S CA 0.718 58.897 58.200 -0.036 0.000 0.934 254 S CB -0.079 63.078 63.200 -0.072 0.000 0.778 254 S HN 0.452 nan 8.310 nan 0.000 0.517 255 S N 2.133 117.831 115.700 -0.004 0.000 2.453 255 S HA 0.343 4.795 4.470 -0.029 0.000 0.231 255 S C 1.020 175.646 174.600 0.043 0.000 1.005 255 S CA 0.165 58.370 58.200 0.007 0.000 0.949 255 S CB -0.788 62.401 63.200 -0.018 0.000 0.774 255 S HN 0.770 nan 8.310 nan 0.000 0.510 256 A N 2.161 125.028 122.820 0.078 0.000 2.520 256 A HA 0.413 4.715 4.320 -0.029 0.000 0.235 256 A C 1.284 178.948 177.584 0.133 0.000 1.065 256 A CA 0.414 52.477 52.037 0.043 0.000 0.764 256 A CB -0.021 18.908 19.000 -0.119 0.000 1.002 256 A HN 0.614 nan 8.150 nan 0.000 0.502 257 T N -1.671 112.901 114.554 0.029 0.000 3.145 257 T HA 0.582 4.914 4.350 -0.029 0.000 0.255 257 T C 0.216 174.944 174.700 0.047 0.000 1.039 257 T CA 0.567 62.703 62.100 0.060 0.000 0.928 257 T CB -0.553 68.322 68.868 0.011 0.000 1.029 257 T HN 1.986 nan 8.240 nan 0.000 0.554 258 A N 0.623 123.399 122.820 -0.073 0.000 2.544 258 A HA 0.545 4.848 4.320 -0.029 0.000 0.291 258 A C -1.434 175.780 177.584 -0.617 0.000 1.055 258 A CA -1.113 50.834 52.037 -0.150 0.000 0.651 258 A CB 0.464 19.408 19.000 -0.092 0.000 1.296 258 A HN 0.315 nan 8.150 nan 0.000 0.431 259 E N 1.036 120.964 120.200 -0.453 0.000 2.415 259 E HA 0.181 4.513 4.350 -0.029 0.000 0.260 259 E C -1.656 174.711 176.600 -0.390 0.000 1.016 259 E CA -1.343 54.718 56.400 -0.564 0.000 0.924 259 E CB 0.686 30.296 29.700 -0.150 0.000 0.961 259 E HN 0.313 nan 8.360 nan 0.000 0.459 260 P HA -0.110 nan 4.420 nan 0.000 0.214 260 P C 0.142 177.422 177.300 -0.033 0.000 1.162 260 P CA 0.688 63.693 63.100 -0.158 0.000 0.874 260 P CB 0.263 31.903 31.700 -0.100 0.000 0.784 261 V N 2.856 122.774 119.914 0.007 0.000 2.372 261 V HA 0.126 4.229 4.120 -0.029 0.000 0.261 261 V C 0.704 176.811 176.094 0.020 0.000 1.055 261 V CA -0.509 61.816 62.300 0.041 0.000 0.930 261 V CB -0.506 31.367 31.823 0.085 0.000 1.031 261 V HN 0.012 nan 8.190 nan 0.000 0.479 262 I N 1.393 121.956 120.570 -0.011 0.000 2.664 262 I HA 0.620 4.772 4.170 -0.029 0.000 0.308 262 I C -0.658 175.479 176.117 0.034 0.000 0.984 262 I CA -0.663 60.637 61.300 0.000 0.000 1.213 262 I CB 1.528 39.498 38.000 -0.050 0.000 1.379 262 I HN 0.428 nan 8.210 nan 0.000 0.501 263 F N 3.237 123.143 119.950 -0.074 0.000 2.293 263 F HA 0.476 4.989 4.527 -0.024 0.000 0.370 263 F C -0.240 175.491 175.800 -0.115 0.000 1.090 263 F CA -0.185 57.770 58.000 -0.075 0.000 1.133 263 F CB 0.428 39.426 39.000 -0.004 0.000 1.360 263 F HN 0.662 nan 8.300 nan 0.000 0.489 264 E N 7.822 127.704 120.200 -0.530 0.000 2.874 264 E HA 0.292 4.624 4.350 -0.029 0.000 0.320 264 E C -2.720 173.525 176.600 -0.593 0.000 1.141 264 E CA -1.995 54.120 56.400 -0.476 0.000 0.774 264 E CB 0.965 30.503 29.700 -0.269 0.000 1.542 264 E HN 0.254 nan 8.360 nan 0.000 0.380 265 P HA 0.127 nan 4.420 nan 0.000 0.272 265 P C -0.501 176.576 177.300 -0.371 0.000 1.240 265 P CA -0.304 62.390 63.100 -0.677 0.000 0.791 265 P CB 0.981 31.914 31.700 -1.279 0.000 0.978 266 E N 0.301 120.381 120.200 -0.199 0.000 2.171 266 E HA 0.552 4.885 4.350 -0.029 0.000 0.271 266 E C -1.050 175.498 176.600 -0.087 0.000 0.916 266 E CA -0.525 55.820 56.400 -0.092 0.000 0.774 266 E CB 0.601 30.295 29.700 -0.010 0.000 1.128 266 E HN 0.288 nan 8.360 nan 0.000 0.403 267 I N 4.584 125.128 120.570 -0.043 0.000 2.439 267 I HA 0.312 4.464 4.170 -0.029 0.000 0.285 267 I C -1.110 175.030 176.117 0.038 0.000 1.021 267 I CA -0.965 60.348 61.300 0.022 0.000 1.091 267 I CB 1.712 39.741 38.000 0.048 0.000 1.242 267 I HN 0.255 nan 8.210 nan 0.000 0.439 268 V N 4.585 124.529 119.914 0.051 0.000 2.435 268 V HA 0.775 4.877 4.120 -0.029 0.000 0.290 268 V C 0.426 176.533 176.094 0.023 0.000 1.030 268 V CA -0.571 61.742 62.300 0.022 0.000 0.881 268 V CB 1.567 33.389 31.823 -0.003 0.000 0.983 268 V HN 0.859 nan 8.190 nan 0.000 0.445 269 G N 1.677 110.457 108.800 -0.033 0.000 2.644 269 G HA2 0.588 4.531 3.960 -0.029 0.000 0.300 269 G HA3 0.588 4.531 3.960 -0.029 0.000 0.300 269 G C 0.447 175.125 174.900 -0.369 0.000 1.395 269 G CA -0.086 44.950 45.100 -0.106 0.000 0.964 269 G HN 1.630 nan 8.290 nan 0.000 0.511 270 G N 1.554 109.767 108.800 -0.978 0.000 2.248 270 G HA2 -0.229 3.713 3.960 -0.029 0.000 0.252 270 G HA3 -0.229 3.713 3.960 -0.029 0.000 0.252 270 G C 0.238 174.996 174.900 -0.238 0.000 1.085 270 G CA -0.140 44.515 45.100 -0.742 0.000 0.845 270 G HN 0.891 nan 8.290 nan 0.000 0.494 271 I N 0.720 121.156 120.570 -0.224 0.000 2.483 271 I HA 0.098 4.251 4.170 -0.029 0.000 0.291 271 I C 1.162 177.259 176.117 -0.033 0.000 1.112 271 I CA 0.246 61.493 61.300 -0.089 0.000 1.350 271 I CB 0.922 38.871 38.000 -0.084 0.000 1.419 271 I HN 0.315 nan 8.210 nan 0.000 0.523 272 Q N 7.647 127.443 119.800 -0.007 0.000 2.325 272 Q HA 0.205 4.528 4.340 -0.029 0.000 0.256 272 Q C -0.049 175.843 176.000 -0.180 0.000 1.142 272 Q CA -0.565 55.165 55.803 -0.121 0.000 0.902 272 Q CB 0.321 28.994 28.738 -0.109 0.000 1.350 272 Q HN 0.628 nan 8.270 nan 0.000 0.449 273 I N 2.089 122.513 120.570 -0.243 0.000 2.769 273 I HA 0.057 4.209 4.170 -0.029 0.000 0.285 273 I C 0.172 176.113 176.117 -0.294 0.000 1.173 273 I CA -0.186 60.907 61.300 -0.344 0.000 1.389 273 I CB -0.319 37.348 38.000 -0.556 0.000 1.404 273 I HN 0.358 nan 8.210 nan 0.000 0.544 274 T N 2.750 117.171 114.554 -0.222 0.000 2.948 274 T HA 0.484 4.817 4.350 -0.029 0.000 0.285 274 T C -1.732 172.900 174.700 -0.113 0.000 1.019 274 T CA -1.905 60.107 62.100 -0.146 0.000 1.013 274 T CB 1.528 70.337 68.868 -0.098 0.000 1.117 274 T HN 0.292 nan 8.240 nan 0.000 0.533 275 P HA -0.060 nan 4.420 nan 0.000 0.217 275 P C 1.540 178.842 177.300 0.002 0.000 1.148 275 P CA 1.297 64.381 63.100 -0.027 0.000 0.828 275 P CB -0.301 31.385 31.700 -0.023 0.000 0.783 276 A N -1.348 121.466 122.820 -0.011 0.000 1.969 276 A HA -0.118 4.184 4.320 -0.029 0.000 0.218 276 A C 1.159 178.763 177.584 0.034 0.000 1.169 276 A CA 0.669 52.711 52.037 0.008 0.000 0.635 276 A CB -1.376 17.618 19.000 -0.010 0.000 0.810 276 A HN 0.224 nan 8.150 nan 0.000 0.445 277 C N 1.075 120.390 119.300 0.024 0.000 2.651 277 C HA 0.301 4.743 4.460 -0.029 0.000 0.410 277 C C 1.750 176.936 174.990 0.327 0.000 1.372 277 C CA -0.582 58.498 59.018 0.103 0.000 1.707 277 C CB -0.465 27.259 27.740 -0.027 0.000 2.501 277 C HN 0.481 nan 8.230 nan 0.000 0.598 278 R N 1.810 122.479 120.500 0.282 0.000 2.074 278 R HA 0.306 4.628 4.340 -0.029 0.000 0.218 278 R C 0.124 176.630 176.300 0.342 0.000 1.137 278 R CA 0.884 57.180 56.100 0.326 0.000 0.998 278 R CB -0.216 30.249 30.300 0.275 0.000 0.895 278 R HN 0.827 nan 8.270 nan 0.000 0.442 279 F N -2.220 117.678 119.950 -0.087 0.000 2.725 279 F HA 0.512 5.023 4.527 -0.026 0.000 0.309 279 F C -1.401 174.166 175.800 -0.389 0.000 1.132 279 F CA -1.636 56.013 58.000 -0.586 0.000 0.957 279 F CB 0.906 39.718 39.000 -0.314 0.000 1.286 279 F HN -0.177 nan 8.300 nan 0.000 0.440 280 L N 2.721 123.714 121.223 -0.383 0.000 2.329 280 L HA 0.910 5.233 4.340 -0.029 0.000 0.279 280 L C -1.575 175.259 176.870 -0.060 0.000 1.014 280 L CA -0.847 53.897 54.840 -0.161 0.000 0.814 280 L CB 1.869 43.897 42.059 -0.051 0.000 1.257 280 L HN 0.681 nan 8.230 nan 0.000 0.424 281 V N 6.202 126.098 119.914 -0.029 0.000 2.409 281 V HA 0.413 4.515 4.120 -0.029 0.000 0.291 281 V C -0.154 175.936 176.094 -0.006 0.000 1.020 281 V CA -0.447 61.856 62.300 0.005 0.000 0.848 281 V CB 1.547 33.389 31.823 0.032 0.000 0.990 281 V HN 0.614 nan 8.190 nan 0.000 0.430 282 L N 5.937 127.159 121.223 -0.002 0.000 2.295 282 L HA 0.639 4.962 4.340 -0.029 0.000 0.285 282 L C -0.370 176.505 176.870 0.008 0.000 1.035 282 L CA -0.322 54.527 54.840 0.014 0.000 0.806 282 L CB 1.680 43.762 42.059 0.038 0.000 1.214 282 L HN 0.526 nan 8.230 nan 0.000 0.426 283 M N 2.632 122.236 119.600 0.007 0.000 2.253 283 M HA 0.309 4.771 4.480 -0.029 0.000 0.314 283 M C 0.081 176.385 176.300 0.006 0.000 1.019 283 M CA -0.388 54.913 55.300 0.001 0.000 0.932 283 M CB 2.282 34.878 32.600 -0.006 0.000 1.606 283 M HN 0.647 nan 8.290 nan 0.000 0.430 284 S N 0.879 116.581 115.700 0.004 0.000 2.614 284 S HA 0.232 4.685 4.470 -0.029 0.000 0.265 284 S C 1.200 175.806 174.600 0.009 0.000 1.303 284 S CA -0.124 58.078 58.200 0.004 0.000 1.000 284 S CB 1.479 64.675 63.200 -0.007 0.000 0.935 284 S HN 0.778 nan 8.310 nan 0.000 0.551 285 S N 2.033 117.747 115.700 0.023 0.000 2.359 285 S HA -0.097 4.355 4.470 -0.029 0.000 0.223 285 S C 2.097 176.718 174.600 0.035 0.000 1.039 285 S CA 1.955 60.189 58.200 0.057 0.000 1.042 285 S CB -1.684 61.601 63.200 0.141 0.000 0.915 285 S HN 1.065 nan 8.310 nan 0.000 0.439 286 G N 1.548 110.357 108.800 0.014 0.000 2.469 286 G HA2 -0.211 3.731 3.960 -0.029 0.000 0.219 286 G HA3 -0.211 3.731 3.960 -0.029 0.000 0.219 286 G C 1.425 176.299 174.900 -0.044 0.000 1.150 286 G CA 1.275 46.364 45.100 -0.019 0.000 0.763 286 G HN 0.546 nan 8.290 nan 0.000 0.561 287 L N 0.555 121.762 121.223 -0.026 0.000 2.056 287 L HA 0.030 4.353 4.340 -0.029 0.000 0.207 287 L C 2.793 179.658 176.870 -0.009 0.000 1.078 287 L CA 1.490 56.315 54.840 -0.025 0.000 0.749 287 L CB -0.914 41.137 42.059 -0.012 0.000 0.901 287 L HN 0.268 nan 8.230 nan 0.000 0.433 288 C N -0.387 118.915 119.300 0.004 0.000 2.432 288 C HA -0.123 4.319 4.460 -0.029 0.000 0.277 288 C C 2.819 177.837 174.990 0.046 0.000 1.249 288 C CA 0.900 59.929 59.018 0.019 0.000 1.725 288 C CB -1.009 26.735 27.740 0.007 0.000 2.028 288 C HN 0.547 nan 8.230 nan 0.000 0.477 289 R N 0.919 121.439 120.500 0.033 0.000 2.097 289 R HA -0.208 4.114 4.340 -0.029 0.000 0.236 289 R C 2.340 178.654 176.300 0.023 0.000 1.135 289 R CA 2.075 58.208 56.100 0.055 0.000 0.934 289 R CB -0.585 29.730 30.300 0.026 0.000 0.846 289 R HN 0.538 nan 8.270 nan 0.000 0.431 290 A N 1.007 123.771 122.820 -0.094 0.000 1.873 290 A HA -0.205 4.098 4.320 -0.029 0.000 0.218 290 A C 2.251 179.865 177.584 0.050 0.000 1.193 290 A CA 1.470 53.389 52.037 -0.197 0.000 0.629 290 A CB -0.791 18.002 19.000 -0.346 0.000 0.826 290 A HN 0.363 nan 8.150 nan 0.000 0.447 291 L N -1.289 119.988 121.223 0.090 0.000 2.013 291 L HA -0.285 4.037 4.340 -0.029 0.000 0.212 291 L C 2.757 179.771 176.870 0.241 0.000 1.073 291 L CA 2.063 57.021 54.840 0.196 0.000 0.753 291 L CB -0.561 41.574 42.059 0.126 0.000 0.890 291 L HN 0.717 nan 8.230 nan 0.000 0.432 292 H N -0.209 118.908 119.070 0.079 0.000 2.423 292 H HA -0.143 4.398 4.556 -0.025 0.000 0.297 292 H C 1.866 177.220 175.328 0.044 0.000 1.075 292 H CA 1.437 57.527 56.048 0.070 0.000 1.342 292 H CB 0.372 30.158 29.762 0.040 0.000 1.395 292 H HN 0.458 nan 8.280 nan 0.000 0.530 293 E N 0.533 120.631 120.200 -0.170 0.000 2.274 293 E HA -0.055 4.277 4.350 -0.029 0.000 0.194 293 E C 2.070 178.492 176.600 -0.297 0.000 0.996 293 E CA 1.076 57.265 56.400 -0.351 0.000 0.840 293 E CB 0.192 29.530 29.700 -0.603 0.000 0.772 293 E HN 0.699 nan 8.360 nan 0.000 0.491 294 I N -3.659 116.804 120.570 -0.179 0.000 4.018 294 I HA 0.255 4.407 4.170 -0.029 0.000 0.337 294 I C -0.333 175.474 176.117 -0.517 0.000 1.327 294 I CA 0.045 61.171 61.300 -0.291 0.000 1.100 294 I CB 0.567 38.419 38.000 -0.247 0.000 1.025 294 I HN -0.183 nan 8.210 nan 0.000 0.396 295 F N 2.735 122.671 119.950 -0.025 0.000 3.051 295 F HA 0.398 4.907 4.527 -0.031 0.000 0.363 295 F C -2.152 173.664 175.800 0.027 0.000 1.257 295 F CA -1.137 56.867 58.000 0.006 0.000 1.126 295 F CB 2.002 41.013 39.000 0.019 0.000 1.476 295 F HN -0.253 nan 8.300 nan 0.000 0.576 296 P HA 0.199 nan 4.420 nan 0.000 0.220 296 P C 0.305 177.662 177.300 0.095 0.000 1.154 296 P CA 0.607 63.736 63.100 0.050 0.000 0.830 296 P CB 1.240 32.962 31.700 0.036 0.000 0.803 297 G N -0.829 108.078 108.800 0.179 0.000 2.733 297 G HA2 0.409 4.352 3.960 -0.029 0.000 0.297 297 G HA3 0.409 4.352 3.960 -0.029 0.000 0.297 297 G C -1.174 173.810 174.900 0.140 0.000 1.452 297 G CA 0.215 45.417 45.100 0.170 0.000 0.940 297 G HN -0.006 nan 8.290 nan 0.000 0.547 298 D N 0.181 120.643 120.400 0.102 0.000 2.954 298 D HA -0.025 4.597 4.640 -0.029 0.000 0.200 298 D C 1.532 177.848 176.300 0.026 0.000 1.022 298 D CA 2.343 56.371 54.000 0.046 0.000 1.003 298 D CB -1.220 39.605 40.800 0.041 0.000 1.073 298 D HN 2.162 nan 8.370 nan 0.000 0.438 299 A N -0.834 122.011 122.820 0.042 0.000 2.732 299 A HA -0.267 4.035 4.320 -0.029 0.000 0.291 299 A C 1.671 179.245 177.584 -0.017 0.000 1.440 299 A CA 3.172 55.204 52.037 -0.008 0.000 0.967 299 A CB -2.103 16.848 19.000 -0.081 0.000 0.946 299 A HN 1.526 nan 8.150 nan 0.000 0.580 300 S N -4.201 111.496 115.700 -0.005 0.000 2.560 300 S HA 0.037 4.489 4.470 -0.029 0.000 0.281 300 S C 1.474 176.056 174.600 -0.030 0.000 1.075 300 S CA 1.306 59.491 58.200 -0.025 0.000 1.295 300 S CB -0.811 62.371 63.200 -0.029 0.000 1.156 300 S HN 1.429 nan 8.310 nan 0.000 0.627 301 T N 0.344 114.893 114.554 -0.009 0.000 2.788 301 T HA 0.066 4.398 4.350 -0.029 0.000 0.268 301 T C 2.045 176.690 174.700 -0.092 0.000 1.044 301 T CA 1.638 63.723 62.100 -0.024 0.000 1.139 301 T CB -1.389 67.500 68.868 0.035 0.000 0.867 301 T HN 0.508 nan 8.240 nan 0.000 0.454 302 G N 2.468 111.243 108.800 -0.042 0.000 2.446 302 G HA2 -0.282 3.660 3.960 -0.029 0.000 0.217 302 G HA3 -0.282 3.660 3.960 -0.029 0.000 0.217 302 G C 1.662 176.472 174.900 -0.150 0.000 1.168 302 G CA 0.886 45.931 45.100 -0.092 0.000 0.771 302 G HN 0.500 nan 8.290 nan 0.000 0.551 303 N N 0.802 119.446 118.700 -0.093 0.000 2.007 303 N HA -0.116 4.607 4.740 -0.029 0.000 0.197 303 N C 2.290 177.729 175.510 -0.119 0.000 1.050 303 N CA 0.997 53.992 53.050 -0.091 0.000 0.856 303 N CB -0.479 37.966 38.487 -0.070 0.000 1.050 303 N HN 0.102 nan 8.380 nan 0.000 0.423 304 R N 1.199 121.628 120.500 -0.117 0.000 2.119 304 R HA -0.088 4.234 4.340 -0.029 0.000 0.246 304 R C 1.752 177.954 176.300 -0.164 0.000 1.146 304 R CA 0.987 57.017 56.100 -0.117 0.000 0.962 304 R CB -0.469 29.775 30.300 -0.095 0.000 0.863 304 R HN 0.410 nan 8.270 nan 0.000 0.442 305 E N 0.441 120.477 120.200 -0.272 0.000 2.274 305 E HA -0.103 4.229 4.350 -0.029 0.000 0.194 305 E C 1.947 178.366 176.600 -0.301 0.000 0.996 305 E CA 0.348 56.510 56.400 -0.396 0.000 0.840 305 E CB -0.154 29.000 29.700 -0.911 0.000 0.772 305 E HN 0.152 nan 8.360 nan 0.000 0.491 306 L N 0.101 121.188 121.223 -0.227 0.000 2.072 306 L HA -0.070 4.252 4.340 -0.029 0.000 0.205 306 L C 2.014 178.823 176.870 -0.101 0.000 1.079 306 L CA 1.137 55.896 54.840 -0.136 0.000 0.752 306 L CB -0.067 41.935 42.059 -0.094 0.000 0.906 306 L HN -0.138 nan 8.230 nan 0.000 0.436 307 V N -0.507 119.353 119.914 -0.090 0.000 3.306 307 V HA -0.038 4.065 4.120 -0.029 0.000 0.264 307 V C 2.559 178.610 176.094 -0.072 0.000 1.149 307 V CA 1.068 63.337 62.300 -0.052 0.000 1.143 307 V CB -0.452 31.346 31.823 -0.041 0.000 0.767 307 V HN 0.434 nan 8.190 nan 0.000 0.476 308 R N 0.781 121.225 120.500 -0.093 0.000 2.064 308 R HA -0.115 4.207 4.340 -0.029 0.000 0.228 308 R C 2.280 178.516 176.300 -0.107 0.000 1.144 308 R CA 2.168 58.217 56.100 -0.084 0.000 0.932 308 R CB -0.573 29.673 30.300 -0.090 0.000 0.833 308 R HN 0.361 nan 8.270 nan 0.000 0.429 309 M N 0.643 120.178 119.600 -0.108 0.000 2.108 309 M HA -0.194 4.268 4.480 -0.029 0.000 0.257 309 M C 1.949 178.168 176.300 -0.134 0.000 1.071 309 M CA 2.192 57.434 55.300 -0.096 0.000 1.093 309 M CB -0.264 32.288 32.600 -0.081 0.000 1.345 309 M HN 0.486 nan 8.290 nan 0.000 0.403 310 I N -2.677 117.785 120.570 -0.180 0.000 2.406 310 I HA -0.104 4.048 4.170 -0.029 0.000 0.249 310 I C 2.251 178.035 176.117 -0.556 0.000 1.122 310 I CA 1.516 62.635 61.300 -0.302 0.000 1.431 310 I CB -1.089 36.739 38.000 -0.287 0.000 1.087 310 I HN 0.379 nan 8.210 nan 0.000 0.424 311 S N 0.862 116.248 115.700 -0.523 0.000 2.447 311 S HA -0.138 4.314 4.470 -0.029 0.000 0.233 311 S C 1.711 176.133 174.600 -0.297 0.000 1.006 311 S CA 1.149 58.925 58.200 -0.708 0.000 0.957 311 S CB -0.582 62.477 63.200 -0.236 0.000 0.773 311 S HN 0.641 nan 8.310 nan 0.000 0.507 312 E N 0.413 120.511 120.200 -0.170 0.000 2.216 312 E HA -0.027 4.305 4.350 -0.029 0.000 0.192 312 E C 1.898 178.477 176.600 -0.035 0.000 0.988 312 E CA 0.820 57.190 56.400 -0.050 0.000 0.834 312 E CB -0.025 29.652 29.700 -0.037 0.000 0.772 312 E HN 0.537 nan 8.360 nan 0.000 0.479 313 E N 0.526 120.656 120.200 -0.116 0.000 2.170 313 E HA -0.087 4.246 4.350 -0.029 0.000 0.191 313 E C 1.309 177.926 176.600 0.027 0.000 0.981 313 E CA 0.542 56.903 56.400 -0.065 0.000 0.830 313 E CB -0.088 29.548 29.700 -0.108 0.000 0.775 313 E HN 0.432 nan 8.360 nan 0.000 0.470 314 F N -1.122 118.770 119.950 -0.098 0.000 2.731 314 F HA 0.264 4.774 4.527 -0.029 0.000 0.304 314 F C 1.261 177.019 175.800 -0.070 0.000 1.133 314 F CA -0.413 57.521 58.000 -0.109 0.000 1.380 314 F CB 0.177 39.067 39.000 -0.182 0.000 1.079 314 F HN -0.079 nan 8.300 nan 0.000 0.550 315 Q N 0.586 120.566 119.800 0.300 0.000 2.391 315 Q HA 0.008 4.330 4.340 -0.029 0.000 0.211 315 Q C 1.561 177.605 176.000 0.073 0.000 0.908 315 Q CA 0.342 56.227 55.803 0.137 0.000 0.920 315 Q CB 0.085 28.898 28.738 0.124 0.000 1.056 315 Q HN 0.546 nan 8.270 nan 0.000 0.523 316 N N -0.574 118.169 118.700 0.071 0.000 2.407 316 N HA 0.025 4.748 4.740 -0.029 0.000 0.182 316 N C 0.114 175.641 175.510 0.029 0.000 1.079 316 N CA 0.181 53.255 53.050 0.039 0.000 0.882 316 N CB 0.801 39.305 38.487 0.029 0.000 1.106 316 N HN 0.142 nan 8.380 nan 0.000 0.461 317 Q N -0.704 119.117 119.800 0.035 0.000 2.495 317 Q HA 0.281 4.603 4.340 -0.029 0.000 0.283 317 Q C -0.364 175.647 176.000 0.017 0.000 1.097 317 Q CA -0.450 55.365 55.803 0.020 0.000 0.836 317 Q CB 2.082 30.826 28.738 0.011 0.000 1.426 317 Q HN -0.060 nan 8.270 nan 0.000 0.459 318 S N -0.924 114.777 115.700 0.003 0.000 2.882 318 S HA 0.022 4.474 4.470 -0.029 0.000 0.258 318 S C 0.341 174.933 174.600 -0.014 0.000 1.081 318 S CA 0.191 58.387 58.200 -0.008 0.000 0.886 318 S CB 0.558 63.751 63.200 -0.012 0.000 0.855 318 S HN 0.637 nan 8.310 nan 0.000 0.467 319 T N 2.623 117.169 114.554 -0.013 0.000 2.814 319 T HA 0.284 4.616 4.350 -0.029 0.000 0.297 319 T C 1.155 175.842 174.700 -0.023 0.000 0.956 319 T CA -0.320 61.770 62.100 -0.017 0.000 1.123 319 T CB 0.609 69.468 68.868 -0.015 0.000 0.902 319 T HN 0.166 nan 8.240 nan 0.000 0.528 320 L N 5.494 126.700 121.223 -0.029 0.000 2.046 320 L HA 0.225 4.547 4.340 -0.029 0.000 0.208 320 L C 2.517 179.360 176.870 -0.045 0.000 1.077 320 L CA 2.341 57.155 54.840 -0.043 0.000 0.747 320 L CB -1.143 40.888 42.059 -0.047 0.000 0.896 320 L HN 0.910 nan 8.230 nan 0.000 0.432 321 G N -1.729 107.051 108.800 -0.033 0.000 2.484 321 G HA2 -0.108 3.835 3.960 -0.029 0.000 0.218 321 G HA3 -0.108 3.835 3.960 -0.029 0.000 0.218 321 G C 1.484 176.366 174.900 -0.029 0.000 1.130 321 G CA 0.535 45.617 45.100 -0.031 0.000 0.784 321 G HN 0.562 nan 8.290 nan 0.000 0.543 322 G N 0.569 109.353 108.800 -0.026 0.000 2.394 322 G HA2 -0.103 3.840 3.960 -0.029 0.000 0.214 322 G HA3 -0.103 3.840 3.960 -0.029 0.000 0.214 322 G C 1.740 176.626 174.900 -0.022 0.000 1.176 322 G CA 1.022 46.109 45.100 -0.021 0.000 0.786 322 G HN 0.257 nan 8.290 nan 0.000 0.533 323 V N 1.744 121.639 119.914 -0.032 0.000 2.287 323 V HA -0.204 3.899 4.120 -0.029 0.000 0.248 323 V C 3.351 179.410 176.094 -0.059 0.000 1.053 323 V CA 2.231 64.501 62.300 -0.050 0.000 1.027 323 V CB -0.892 30.887 31.823 -0.073 0.000 0.646 323 V HN 0.470 nan 8.190 nan 0.000 0.447 324 A N -1.361 121.424 122.820 -0.058 0.000 1.902 324 A HA -0.232 4.070 4.320 -0.029 0.000 0.217 324 A C 2.173 179.743 177.584 -0.022 0.000 1.181 324 A CA 1.555 53.563 52.037 -0.048 0.000 0.623 324 A CB -0.445 18.526 19.000 -0.047 0.000 0.818 324 A HN 0.500 nan 8.150 nan 0.000 0.443 325 Q N -0.587 119.203 119.800 -0.016 0.000 2.297 325 Q HA -0.046 4.277 4.340 -0.029 0.000 0.204 325 Q C 2.256 178.278 176.000 0.036 0.000 0.962 325 Q CA 1.288 57.091 55.803 -0.001 0.000 0.879 325 Q CB -0.172 28.553 28.738 -0.021 0.000 0.947 325 Q HN 0.621 nan 8.270 nan 0.000 0.462 326 S N -0.651 115.067 115.700 0.030 0.000 2.377 326 S HA -0.040 4.413 4.470 -0.029 0.000 0.223 326 S C 1.930 176.567 174.600 0.061 0.000 1.030 326 S CA 0.586 58.824 58.200 0.063 0.000 0.970 326 S CB 0.151 63.370 63.200 0.031 0.000 0.830 326 S HN 0.140 nan 8.310 nan 0.000 0.473 327 V N 1.397 121.321 119.914 0.017 0.000 2.307 327 V HA -0.103 3.999 4.120 -0.029 0.000 0.245 327 V C 2.416 178.527 176.094 0.029 0.000 1.045 327 V CA 1.645 63.946 62.300 0.002 0.000 1.024 327 V CB -0.676 31.124 31.823 -0.038 0.000 0.651 327 V HN 0.357 nan 8.190 nan 0.000 0.449 328 V N -0.147 119.790 119.914 0.038 0.000 2.282 328 V HA -0.359 3.743 4.120 -0.029 0.000 0.249 328 V C 2.409 178.567 176.094 0.107 0.000 1.057 328 V CA 2.630 64.963 62.300 0.056 0.000 1.032 328 V CB -0.907 30.942 31.823 0.044 0.000 0.645 328 V HN 0.704 nan 8.190 nan 0.000 0.447 329 H N -0.240 118.837 119.070 0.012 0.000 2.421 329 H HA -0.129 4.409 4.556 -0.030 0.000 0.298 329 H C 2.629 177.980 175.328 0.038 0.000 1.087 329 H CA 1.423 57.485 56.048 0.023 0.000 1.330 329 H CB 0.224 29.994 29.762 0.014 0.000 1.388 329 H HN 0.335 nan 8.280 nan 0.000 0.526 330 R N 0.238 120.722 120.500 -0.026 0.000 2.070 330 R HA -0.133 4.189 4.340 -0.029 0.000 0.232 330 R C 2.607 178.904 176.300 -0.005 0.000 1.138 330 R CA 1.571 57.638 56.100 -0.055 0.000 0.936 330 R CB -0.376 29.926 30.300 0.002 0.000 0.839 330 R HN 0.329 nan 8.270 nan 0.000 0.429 331 I N 1.018 121.617 120.570 0.049 0.000 2.118 331 I HA -0.301 3.851 4.170 -0.029 0.000 0.241 331 I C 2.578 178.766 176.117 0.118 0.000 1.070 331 I CA 1.631 62.991 61.300 0.099 0.000 1.327 331 I CB -0.606 37.446 38.000 0.087 0.000 1.034 331 I HN 0.102 nan 8.210 nan 0.000 0.405 332 V N -1.586 118.385 119.914 0.096 0.000 2.469 332 V HA -0.282 3.820 4.120 -0.029 0.000 0.251 332 V C 2.052 178.261 176.094 0.192 0.000 1.064 332 V CA 1.690 64.076 62.300 0.144 0.000 1.066 332 V CB -0.898 31.003 31.823 0.131 0.000 0.667 332 V HN 0.502 nan 8.190 nan 0.000 0.461 333 Q N 0.059 119.908 119.800 0.081 0.000 2.302 333 Q HA 0.239 4.561 4.340 -0.029 0.000 0.202 333 Q C 2.446 178.499 176.000 0.089 0.000 0.936 333 Q CA 1.028 56.872 55.803 0.068 0.000 0.886 333 Q CB -0.041 28.661 28.738 -0.061 0.000 0.986 333 Q HN 0.754 nan 8.270 nan 0.000 0.487 334 A N 0.711 123.580 122.820 0.081 0.000 1.972 334 A HA -0.226 4.077 4.320 -0.029 0.000 0.219 334 A C 1.846 179.492 177.584 0.104 0.000 1.169 334 A CA 1.376 53.458 52.037 0.076 0.000 0.635 334 A CB -0.668 18.392 19.000 0.099 0.000 0.810 334 A HN 0.402 nan 8.150 nan 0.000 0.446 335 H N -1.821 117.296 119.070 0.078 0.000 2.333 335 H HA -0.126 4.412 4.556 -0.031 0.000 0.302 335 H C 2.011 177.476 175.328 0.229 0.000 1.075 335 H CA 1.698 57.814 56.048 0.113 0.000 1.348 335 H CB -0.265 29.575 29.762 0.129 0.000 1.393 335 H HN 0.705 nan 8.280 nan 0.000 0.509 336 H N 0.293 119.430 119.070 0.113 0.000 2.502 336 H HA -0.067 4.471 4.556 -0.030 0.000 0.283 336 H C 1.025 176.330 175.328 -0.037 0.000 1.015 336 H CA 0.887 56.847 56.048 -0.148 0.000 1.298 336 H CB 0.366 29.933 29.762 -0.326 0.000 1.411 336 H HN 0.437 nan 8.280 nan 0.000 0.556 337 D N -0.271 120.136 120.400 0.012 0.000 2.123 337 D HA -0.091 4.531 4.640 -0.029 0.000 0.200 337 D C 1.964 178.217 176.300 -0.077 0.000 0.976 337 D CA 1.261 55.234 54.000 -0.046 0.000 0.831 337 D CB -0.352 40.443 40.800 -0.009 0.000 0.974 337 D HN 0.328 nan 8.370 nan 0.000 0.469 338 T N 0.194 114.737 114.554 -0.019 0.000 2.746 338 T HA -0.198 4.135 4.350 -0.029 0.000 0.267 338 T C 1.815 176.527 174.700 0.019 0.000 1.039 338 T CA 1.006 63.118 62.100 0.020 0.000 1.142 338 T CB -0.486 68.428 68.868 0.075 0.000 0.866 338 T HN 0.263 nan 8.240 nan 0.000 0.444 339 Y N 1.266 121.508 120.300 -0.097 0.000 2.145 339 Y HA -0.119 4.412 4.550 -0.030 0.000 0.286 339 Y C 2.279 177.958 175.900 -0.368 0.000 1.145 339 Y CA 1.286 59.179 58.100 -0.346 0.000 1.148 339 Y CB -0.231 38.054 38.460 -0.292 0.000 0.981 339 Y HN 0.008 nan 8.280 nan 0.000 0.507 340 M N 0.052 119.353 119.600 -0.498 0.000 2.319 340 M HA -0.160 4.302 4.480 -0.029 0.000 0.265 340 M C 1.790 177.883 176.300 -0.345 0.000 1.068 340 M CA 1.447 56.443 55.300 -0.507 0.000 1.118 340 M CB -0.809 31.573 32.600 -0.363 0.000 1.395 340 M HN 0.417 nan 8.290 nan 0.000 0.435 341 Q N -0.565 119.083 119.800 -0.253 0.000 2.403 341 Q HA 0.038 4.361 4.340 -0.029 0.000 0.203 341 Q C 1.406 177.294 176.000 -0.187 0.000 0.932 341 Q CA 0.186 55.883 55.803 -0.177 0.000 0.945 341 Q CB 0.374 29.042 28.738 -0.117 0.000 1.045 341 Q HN 0.226 nan 8.270 nan 0.000 0.511 342 L N -1.468 119.589 121.223 -0.276 0.000 2.316 342 L HA 0.072 4.395 4.340 -0.029 0.000 0.207 342 L C 1.678 178.364 176.870 -0.306 0.000 1.070 342 L CA 0.791 55.468 54.840 -0.272 0.000 0.820 342 L CB -0.060 41.800 42.059 -0.332 0.000 0.992 342 L HN 0.068 nan 8.230 nan 0.000 0.466 343 V N -0.550 119.100 119.914 -0.440 0.000 3.041 343 V HA -0.141 3.961 4.120 -0.029 0.000 0.260 343 V C 2.364 178.308 176.094 -0.249 0.000 1.105 343 V CA 1.327 63.400 62.300 -0.379 0.000 1.125 343 V CB 0.221 31.730 31.823 -0.524 0.000 0.730 343 V HN 0.563 nan 8.190 nan 0.000 0.479 344 E N 0.487 120.553 120.200 -0.223 0.000 2.072 344 E HA -0.084 4.248 4.350 -0.029 0.000 0.190 344 E C 1.381 177.903 176.600 -0.129 0.000 0.982 344 E CA 1.141 57.448 56.400 -0.155 0.000 0.803 344 E CB 0.037 29.657 29.700 -0.132 0.000 0.755 344 E HN 0.782 nan 8.360 nan 0.000 0.453 345 E N -0.766 119.366 120.200 -0.112 0.000 3.466 345 E HA 0.172 4.504 4.350 -0.029 0.000 0.265 345 E C -0.560 175.993 176.600 -0.079 0.000 1.291 345 E CA -0.804 55.565 56.400 -0.052 0.000 1.226 345 E CB 0.068 29.776 29.700 0.014 0.000 1.404 345 E HN 0.235 nan 8.360 nan 0.000 0.697 346 H N 1.118 120.138 119.070 -0.083 0.000 3.257 346 H HA -0.030 4.509 4.556 -0.029 0.000 0.256 346 H C -0.299 174.972 175.328 -0.095 0.000 0.885 346 H CA 0.466 56.468 56.048 -0.076 0.000 1.406 346 H CB -0.370 29.357 29.762 -0.059 0.000 1.506 346 H HN 0.068 nan 8.280 nan 0.000 0.527 347 R N 3.249 123.723 120.500 -0.043 0.000 3.572 347 R HA -0.012 4.310 4.340 -0.029 0.000 0.186 347 R C 0.815 177.074 176.300 -0.069 0.000 1.727 347 R CA -0.091 55.954 56.100 -0.091 0.000 1.267 347 R CB 0.003 30.237 30.300 -0.111 0.000 1.318 347 R HN 0.639 nan 8.270 nan 0.000 0.718 348 S N 0.409 116.068 115.700 -0.068 0.000 2.336 348 S HA -0.095 4.357 4.470 -0.029 0.000 0.214 348 S C 0.677 175.227 174.600 -0.084 0.000 1.032 348 S CA 0.662 58.827 58.200 -0.059 0.000 1.001 348 S CB 0.034 63.201 63.200 -0.055 0.000 0.953 348 S HN 0.405 nan 8.310 nan 0.000 0.430 349 V N 2.441 122.264 119.914 -0.151 0.000 5.979 349 V HA -0.205 3.898 4.120 -0.029 0.000 0.296 349 V C 1.521 177.539 176.094 -0.127 0.000 0.582 349 V CA 0.638 62.825 62.300 -0.187 0.000 0.932 349 V CB -2.965 28.789 31.823 -0.115 0.000 1.005 349 V HN 0.804 nan 8.190 nan 0.000 0.511 350 T N 1.194 115.655 114.554 -0.156 0.000 2.643 350 T HA 0.052 4.385 4.350 -0.029 0.000 0.256 350 T C 0.690 175.433 174.700 0.072 0.000 1.061 350 T CA 1.606 63.708 62.100 0.003 0.000 1.163 350 T CB -0.010 68.928 68.868 0.117 0.000 0.865 350 T HN 1.193 nan 8.240 nan 0.000 0.407 351 F N 2.392 122.405 119.950 0.104 0.000 2.368 351 F HA 0.612 5.122 4.527 -0.029 0.000 0.315 351 F C 0.888 176.790 175.800 0.170 0.000 1.145 351 F CA -0.731 57.344 58.000 0.125 0.000 1.095 351 F CB 0.456 39.547 39.000 0.151 0.000 1.286 351 F HN 0.500 nan 8.300 nan 0.000 0.530 352 N N -1.628 117.209 118.700 0.227 0.000 2.036 352 N HA 0.213 4.935 4.740 -0.029 0.000 0.224 352 N C -0.990 174.412 175.510 -0.180 0.000 1.381 352 N CA 0.032 53.094 53.050 0.020 0.000 0.746 352 N CB 0.393 38.914 38.487 0.057 0.000 1.213 352 N HN 0.807 nan 8.380 nan 0.000 0.524 353 S N -0.065 115.522 115.700 -0.187 0.000 2.705 353 S HA 0.559 5.011 4.470 -0.029 0.000 0.280 353 S C -1.509 172.846 174.600 -0.408 0.000 1.174 353 S CA -0.896 57.019 58.200 -0.474 0.000 0.823 353 S CB 2.494 65.581 63.200 -0.188 0.000 1.162 353 S HN 0.265 nan 8.310 nan 0.000 0.487 354 R N 0.583 120.848 120.500 -0.393 0.000 2.604 354 R HA 0.436 4.758 4.340 -0.029 0.000 0.281 354 R C -1.719 174.496 176.300 -0.141 0.000 1.020 354 R CA -0.383 55.564 56.100 -0.255 0.000 0.899 354 R CB 1.548 31.717 30.300 -0.218 0.000 1.205 354 R HN 0.827 nan 8.270 nan 0.000 0.450 355 D N 1.119 121.460 120.400 -0.099 0.000 2.432 355 D HA 0.141 4.764 4.640 -0.029 0.000 0.258 355 D C -0.552 175.721 176.300 -0.046 0.000 1.146 355 D CA -0.154 53.819 54.000 -0.045 0.000 1.015 355 D CB 0.821 41.619 40.800 -0.004 0.000 1.107 355 D HN 0.422 nan 8.370 nan 0.000 0.529 356 D N 0.449 120.832 120.400 -0.029 0.000 2.434 356 D HA 0.051 4.673 4.640 -0.029 0.000 0.252 356 D C -0.170 176.112 176.300 -0.030 0.000 1.185 356 D CA 0.264 54.247 54.000 -0.028 0.000 0.886 356 D CB 0.939 41.721 40.800 -0.029 0.000 1.148 356 D HN -0.067 nan 8.370 nan 0.000 0.483 357 V N 3.411 123.308 119.914 -0.027 0.000 2.498 357 V HA 0.239 4.342 4.120 -0.029 0.000 0.279 357 V C 0.619 176.704 176.094 -0.015 0.000 1.048 357 V CA 0.069 62.355 62.300 -0.024 0.000 0.967 357 V CB 1.639 33.450 31.823 -0.020 0.000 0.988 357 V HN 0.524 nan 8.190 nan 0.000 0.473 358 T N 6.009 120.555 114.554 -0.014 0.000 2.971 358 T HA 0.577 4.909 4.350 -0.029 0.000 0.304 358 T C -1.250 173.445 174.700 -0.007 0.000 1.038 358 T CA -0.357 61.736 62.100 -0.011 0.000 1.007 358 T CB 1.567 70.427 68.868 -0.013 0.000 1.055 358 T HN 0.383 nan 8.240 nan 0.000 0.451 359 L N 3.942 125.160 121.223 -0.008 0.000 2.381 359 L HA 0.772 5.095 4.340 -0.029 0.000 0.274 359 L C -1.892 174.970 176.870 -0.013 0.000 0.988 359 L CA -0.801 54.033 54.840 -0.010 0.000 0.824 359 L CB 1.415 43.466 42.059 -0.014 0.000 1.263 359 L HN 0.504 nan 8.230 nan 0.000 0.410 360 L N 6.186 127.402 121.223 -0.012 0.000 2.343 360 L HA 0.571 4.893 4.340 -0.029 0.000 0.278 360 L C -0.917 175.924 176.870 -0.047 0.000 0.996 360 L CA 0.006 54.834 54.840 -0.020 0.000 0.831 360 L CB 1.636 43.699 42.059 0.007 0.000 1.232 360 L HN 0.473 nan 8.230 nan 0.000 0.413 361 I N 3.956 124.481 120.570 -0.074 0.000 2.359 361 I HA 0.400 4.552 4.170 -0.029 0.000 0.284 361 I C -0.049 175.962 176.117 -0.178 0.000 1.018 361 I CA -0.580 60.663 61.300 -0.095 0.000 1.173 361 I CB 1.126 39.061 38.000 -0.108 0.000 1.326 361 I HN 0.372 nan 8.210 nan 0.000 0.462 362 R N 4.888 125.219 120.500 -0.283 0.000 2.234 362 R HA 0.307 4.629 4.340 -0.029 0.000 0.324 362 R C -0.649 175.364 176.300 -0.479 0.000 1.054 362 R CA -0.228 55.605 56.100 -0.443 0.000 0.912 362 R CB 0.223 30.089 30.300 -0.725 0.000 1.030 362 R HN 0.565 nan 8.270 nan 0.000 0.455 363 N N 3.928 122.420 118.700 -0.346 0.000 2.425 363 N HA 0.221 4.943 4.740 -0.029 0.000 0.268 363 N C -0.454 174.930 175.510 -0.210 0.000 0.991 363 N CA -0.402 52.475 53.050 -0.289 0.000 0.931 363 N CB 0.490 38.895 38.487 -0.136 0.000 1.130 363 N HN 0.449 nan 8.380 nan 0.000 0.493 364 F N 0.548 120.562 119.950 0.107 0.000 2.317 364 F HA 0.354 4.862 4.527 -0.032 0.000 0.290 364 F C 0.319 176.152 175.800 0.056 0.000 1.075 364 F CA -0.162 57.877 58.000 0.066 0.000 1.380 364 F CB -0.041 38.992 39.000 0.055 0.000 1.093 364 F HN 0.324 nan 8.300 nan 0.000 0.524 365 N N -0.380 118.450 118.700 0.217 0.000 2.519 365 N HA 0.252 4.974 4.740 -0.029 0.000 0.286 365 N C -0.332 175.187 175.510 0.015 0.000 1.079 365 N CA -0.238 52.882 53.050 0.117 0.000 0.878 365 N CB 0.366 38.936 38.487 0.138 0.000 1.375 365 N HN 0.170 nan 8.380 nan 0.000 0.514 366 Y N 0.000 120.254 120.300 -0.077 0.000 2.660 366 Y HA 0.000 4.532 4.550 -0.029 0.000 0.201 366 Y CA 0.000 57.973 58.100 -0.212 0.000 1.940 366 Y CB 0.000 38.374 38.460 -0.143 0.000 1.050 366 Y HN 0.000 nan 8.280 nan 0.000 0.758