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 1umf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNTLGRFLRL TTFGESHGDV IGGVLDGMPS GIKIDYALLE NEMKRRQGGR DATA SEQUENCE NVFITPRKED DKVEITSGVF EDFSTGTPIG FLIHNQRARS KDYDNIKNLF DATA SEQUENCE RPSHADFTYF HKYGIRDFRG GGRSSARESA IRVAAGAFAK MLLREIGIVC DATA SEQUENCE ESGIIEIGGI KAKNYDFNHA LKSEIFALDE EQEEAQKTAI QNAIKNHDSI DATA SEQUENCE GGVALIRARS IKTNQKLPIG LGQGLYAKLD AKIAEAMMGL NGVKAVEIGK DATA SEQUENCE GVESSLLKGS EYNDLMDQKG FLSNRSGGVL GGMSNGEEII VRVHFKPTPS DATA SEQUENCE IFQPQRTIDI NGNECECLLK GRHDPCIAIR GSVVCESLLA LVLADMVLLN DATA SEQUENCE LTSKIEYLKT IYNEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 N N 1.407 120.141 118.700 0.057 0.000 2.251 2 N HA 0.217 4.958 4.740 0.002 0.000 0.217 2 N C -1.048 174.494 175.510 0.053 0.000 1.124 2 N CA -0.147 52.940 53.050 0.063 0.000 0.843 2 N CB 0.489 39.012 38.487 0.061 0.000 1.024 2 N HN 0.567 nan 8.380 nan 0.000 0.501 3 T N 1.203 115.783 114.554 0.043 0.000 2.824 3 T HA 0.461 4.812 4.350 0.002 0.000 0.282 3 T C -0.970 173.754 174.700 0.039 0.000 0.993 3 T CA -0.634 61.487 62.100 0.035 0.000 0.967 3 T CB 1.892 70.771 68.868 0.018 0.000 0.960 3 T HN 0.191 nan 8.240 nan 0.000 0.441 4 L N 2.970 124.219 121.223 0.043 0.000 2.313 4 L HA 0.842 5.184 4.340 0.002 0.000 0.283 4 L C 0.107 177.004 176.870 0.045 0.000 1.013 4 L CA 0.723 55.592 54.840 0.048 0.000 0.816 4 L CB 0.714 42.809 42.059 0.059 0.000 1.236 4 L HN 0.966 nan 8.230 nan 0.000 0.419 5 G N 3.456 112.284 108.800 0.047 0.000 2.587 5 G HA2 -0.092 3.869 3.960 0.002 0.000 0.686 5 G HA3 -0.092 3.869 3.960 0.002 0.000 0.686 5 G C -0.406 174.525 174.900 0.052 0.000 1.236 5 G CA -0.041 45.092 45.100 0.054 0.000 0.820 5 G HN 0.951 nan 8.290 nan 0.000 0.645 6 R N 0.150 120.698 120.500 0.079 0.000 2.072 6 R HA 0.493 4.835 4.340 0.002 0.000 0.214 6 R C 2.041 178.408 176.300 0.113 0.000 1.168 6 R CA 2.060 58.216 56.100 0.094 0.000 1.020 6 R CB -0.437 29.934 30.300 0.119 0.000 0.914 6 R HN 0.654 nan 8.270 nan 0.000 0.449 7 F N -0.596 119.373 119.950 0.031 0.000 2.480 7 F HA 0.336 4.864 4.527 0.002 0.000 0.280 7 F C 0.082 175.899 175.800 0.027 0.000 1.002 7 F CA -0.294 57.723 58.000 0.029 0.000 1.325 7 F CB 0.119 39.136 39.000 0.029 0.000 1.134 7 F HN -0.010 nan 8.300 nan 0.000 0.646 8 L N 3.717 125.057 121.223 0.194 0.000 2.454 8 L HA 0.274 4.615 4.340 0.002 0.000 0.284 8 L C -0.582 176.307 176.870 0.032 0.000 1.139 8 L CA 0.338 55.239 54.840 0.102 0.000 0.911 8 L CB -0.416 41.730 42.059 0.144 0.000 1.262 8 L HN 0.047 nan 8.230 nan 0.000 0.453 9 R N 4.978 125.452 120.500 -0.043 0.000 2.295 9 R HA 0.503 4.845 4.340 0.002 0.000 0.324 9 R C -1.119 175.179 176.300 -0.004 0.000 0.968 9 R CA -1.025 55.059 56.100 -0.027 0.000 0.837 9 R CB 1.615 31.872 30.300 -0.072 0.000 1.133 9 R HN 0.460 nan 8.270 nan 0.000 0.450 10 L N 2.245 123.487 121.223 0.031 0.000 2.272 10 L HA 0.408 4.749 4.340 0.002 0.000 0.289 10 L C -0.825 176.067 176.870 0.036 0.000 1.032 10 L CA 0.322 55.194 54.840 0.053 0.000 0.810 10 L CB 1.886 44.005 42.059 0.099 0.000 1.205 10 L HN 0.528 nan 8.230 nan 0.000 0.422 11 T N 3.324 117.884 114.554 0.011 0.000 2.829 11 T HA 0.520 4.871 4.350 0.002 0.000 0.280 11 T C -0.353 174.355 174.700 0.014 0.000 0.999 11 T CA -0.407 61.703 62.100 0.018 0.000 0.983 11 T CB 1.517 70.391 68.868 0.011 0.000 0.968 11 T HN 0.722 nan 8.240 nan 0.000 0.446 12 T N 0.937 115.528 114.554 0.062 0.000 2.932 12 T HA 0.512 4.863 4.350 0.002 0.000 0.289 12 T C 0.271 175.113 174.700 0.237 0.000 1.039 12 T CA -0.757 61.394 62.100 0.086 0.000 1.024 12 T CB 0.473 69.390 68.868 0.082 0.000 1.090 12 T HN 0.350 nan 8.240 nan 0.000 0.496 13 F N 2.249 122.162 119.950 -0.063 0.000 2.604 13 F HA 0.320 4.848 4.527 0.002 0.000 0.298 13 F C 1.987 177.770 175.800 -0.028 0.000 1.131 13 F CA 0.530 58.497 58.000 -0.055 0.000 1.457 13 F CB -1.073 37.887 39.000 -0.067 0.000 1.095 13 F HN 0.996 nan 8.300 nan 0.000 0.574 14 G N 0.621 109.528 108.800 0.180 0.000 2.760 14 G HA2 -0.199 3.762 3.960 0.002 0.000 0.246 14 G HA3 -0.199 3.762 3.960 0.002 0.000 0.246 14 G C -0.354 174.606 174.900 0.099 0.000 1.359 14 G CA -0.521 44.647 45.100 0.113 0.000 0.861 14 G HN 0.246 nan 8.290 nan 0.000 0.541 15 E N -0.031 120.211 120.200 0.070 0.000 2.465 15 E HA 0.433 4.784 4.350 0.002 0.000 0.260 15 E C 0.482 177.116 176.600 0.056 0.000 0.980 15 E CA 0.569 56.999 56.400 0.050 0.000 0.927 15 E CB 0.923 30.616 29.700 -0.013 0.000 0.934 15 E HN 1.716 nan 8.360 nan 0.000 0.459 16 S N 1.477 117.229 115.700 0.087 0.000 2.625 16 S HA 0.389 4.861 4.470 0.002 0.000 0.271 16 S C -0.015 174.683 174.600 0.164 0.000 1.161 16 S CA -0.858 57.417 58.200 0.125 0.000 0.820 16 S CB 1.142 64.380 63.200 0.064 0.000 1.137 16 S HN 0.764 nan 8.310 nan 0.000 0.470 17 H N -0.542 118.528 119.070 0.001 0.000 2.674 17 H HA 0.384 4.942 4.556 0.002 0.000 0.274 17 H C 0.598 175.931 175.328 0.008 0.000 1.121 17 H CA -0.003 56.045 56.048 -0.000 0.000 1.132 17 H CB -0.561 29.192 29.762 -0.015 0.000 1.606 17 H HN 0.763 nan 8.280 nan 0.000 0.558 18 G N 1.062 109.730 108.800 -0.219 0.000 2.543 18 G HA2 0.075 4.037 3.960 0.002 0.000 0.290 18 G HA3 0.075 4.037 3.960 0.002 0.000 0.290 18 G C 0.593 175.469 174.900 -0.041 0.000 1.310 18 G CA 0.069 45.069 45.100 -0.166 0.000 1.025 18 G HN 0.340 nan 8.290 nan 0.000 0.502 19 D N -1.850 118.544 120.400 -0.009 0.000 2.339 19 D HA -0.029 4.612 4.640 0.002 0.000 0.217 19 D C 0.469 176.808 176.300 0.064 0.000 1.050 19 D CA 0.036 54.058 54.000 0.037 0.000 0.856 19 D CB 0.559 41.390 40.800 0.052 0.000 0.922 19 D HN 0.170 nan 8.370 nan 0.000 0.518 20 V N 0.969 120.905 119.914 0.036 0.000 2.531 20 V HA 0.522 4.644 4.120 0.002 0.000 0.301 20 V C -1.486 174.584 176.094 -0.040 0.000 1.034 20 V CA -0.996 61.296 62.300 -0.014 0.000 0.865 20 V CB 1.918 33.768 31.823 0.045 0.000 0.995 20 V HN 0.056 nan 8.190 nan 0.000 0.424 21 I N 5.856 126.356 120.570 -0.116 0.000 2.646 21 I HA 1.015 5.186 4.170 0.002 0.000 0.299 21 I C 0.142 176.072 176.117 -0.310 0.000 1.036 21 I CA 0.163 61.394 61.300 -0.115 0.000 1.074 21 I CB 2.023 39.996 38.000 -0.046 0.000 1.258 21 I HN 0.792 nan 8.210 nan 0.000 0.430 22 G N 3.265 111.704 108.800 -0.602 0.000 2.725 22 G HA2 0.841 4.802 3.960 0.002 0.000 0.288 22 G HA3 0.841 4.802 3.960 0.002 0.000 0.288 22 G C -1.181 173.086 174.900 -1.055 0.000 1.399 22 G CA -0.447 44.022 45.100 -1.052 0.000 0.859 22 G HN 1.089 nan 8.290 nan 0.000 0.479 23 G N -2.332 105.734 108.800 -1.223 0.000 2.559 23 G HA2 0.665 4.626 3.960 0.002 0.000 0.291 23 G HA3 0.665 4.626 3.960 0.002 0.000 0.291 23 G C -2.006 172.198 174.900 -1.160 0.000 1.424 23 G CA 0.033 44.546 45.100 -0.979 0.000 0.786 23 G HN 1.686 nan 8.290 nan 0.000 0.485 24 V N 0.217 119.785 119.914 -0.577 0.000 2.711 24 V HA 0.707 4.828 4.120 0.002 0.000 0.304 24 V C -1.614 174.416 176.094 -0.106 0.000 1.097 24 V CA -0.829 61.267 62.300 -0.340 0.000 0.906 24 V CB 1.572 33.285 31.823 -0.184 0.000 1.015 24 V HN 0.973 nan 8.190 nan 0.000 0.427 25 L N 5.818 127.041 121.223 -0.000 0.000 2.262 25 L HA 0.691 5.032 4.340 0.002 0.000 0.288 25 L C -0.490 176.350 176.870 -0.050 0.000 1.035 25 L CA 0.377 55.234 54.840 0.028 0.000 0.820 25 L CB 1.160 43.266 42.059 0.079 0.000 1.204 25 L HN 0.850 nan 8.230 nan 0.000 0.424 26 D N 3.179 123.543 120.400 -0.060 0.000 2.185 26 D HA 0.661 5.302 4.640 0.002 0.000 0.247 26 D C 0.795 177.015 176.300 -0.134 0.000 1.027 26 D CA 0.703 54.640 54.000 -0.105 0.000 0.861 26 D CB 1.580 42.301 40.800 -0.132 0.000 1.202 26 D HN 0.773 nan 8.370 nan 0.000 0.453 27 G N 2.903 111.625 108.800 -0.130 0.000 2.179 27 G HA2 -0.191 3.770 3.960 0.002 0.000 0.220 27 G HA3 -0.191 3.770 3.960 0.002 0.000 0.220 27 G C 0.215 175.208 174.900 0.155 0.000 0.990 27 G CA -0.251 44.810 45.100 -0.065 0.000 0.646 27 G HN 0.431 nan 8.290 nan 0.000 0.517 28 M N 1.366 121.008 119.600 0.070 0.000 2.246 28 M HA 0.255 4.736 4.480 0.002 0.000 0.350 28 M C -1.947 174.414 176.300 0.101 0.000 1.406 28 M CA -1.485 53.862 55.300 0.080 0.000 1.089 28 M CB 0.065 32.674 32.600 0.016 0.000 1.782 28 M HN -0.023 nan 8.290 nan 0.000 0.457 29 P HA 0.106 nan 4.420 nan 0.000 0.272 29 P C -0.432 176.917 177.300 0.081 0.000 1.240 29 P CA -0.344 62.810 63.100 0.090 0.000 0.791 29 P CB 0.472 32.208 31.700 0.061 0.000 0.978 30 S N -0.068 115.675 115.700 0.072 0.000 2.632 30 S HA 0.487 4.958 4.470 0.002 0.000 0.267 30 S C 1.077 175.733 174.600 0.093 0.000 1.276 30 S CA 0.198 58.447 58.200 0.082 0.000 0.998 30 S CB 0.081 63.316 63.200 0.059 0.000 0.953 30 S HN 0.961 nan 8.310 nan 0.000 0.547 31 G N 0.303 109.186 108.800 0.139 0.000 2.143 31 G HA2 -0.203 3.758 3.960 0.002 0.000 0.249 31 G HA3 -0.203 3.758 3.960 0.002 0.000 0.249 31 G C -0.120 174.989 174.900 0.348 0.000 0.981 31 G CA 0.110 45.299 45.100 0.148 0.000 0.665 31 G HN 0.807 nan 8.290 nan 0.000 0.528 32 I N 0.886 121.653 120.570 0.329 0.000 2.315 32 I HA 0.260 4.431 4.170 0.002 0.000 0.291 32 I C 0.822 177.026 176.117 0.145 0.000 1.006 32 I CA -0.696 60.745 61.300 0.236 0.000 1.265 32 I CB 1.438 39.512 38.000 0.123 0.000 1.387 32 I HN 0.072 nan 8.210 nan 0.000 0.475 33 K N 7.204 127.566 120.400 -0.062 0.000 2.412 33 K HA 0.179 4.500 4.320 0.002 0.000 0.284 33 K C -0.302 176.083 176.600 -0.358 0.000 1.046 33 K CA -0.524 55.383 56.287 -0.633 0.000 0.999 33 K CB 0.492 32.681 32.500 -0.517 0.000 0.941 33 K HN 0.426 nan 8.250 nan 0.000 0.474 34 I N 4.236 124.566 120.570 -0.400 0.000 2.517 34 I HA -0.050 4.122 4.170 0.002 0.000 0.285 34 I C 0.406 176.241 176.117 -0.470 0.000 1.106 34 I CA 0.165 61.228 61.300 -0.395 0.000 1.402 34 I CB 0.474 38.160 38.000 -0.523 0.000 1.399 34 I HN 0.678 nan 8.210 nan 0.000 0.535 35 D N 6.781 126.952 120.400 -0.381 0.000 2.524 35 D HA 0.061 4.702 4.640 0.002 0.000 0.222 35 D C 0.949 177.076 176.300 -0.289 0.000 1.142 35 D CA -0.393 53.448 54.000 -0.264 0.000 0.973 35 D CB 0.232 40.916 40.800 -0.193 0.000 1.025 35 D HN 0.319 nan 8.370 nan 0.000 0.519 36 Y N 1.728 121.953 120.300 -0.125 0.000 2.193 36 Y HA -0.234 4.316 4.550 0.002 0.000 0.285 36 Y C 2.478 178.307 175.900 -0.120 0.000 1.166 36 Y CA 1.417 59.447 58.100 -0.118 0.000 1.181 36 Y CB -0.363 38.050 38.460 -0.080 0.000 0.976 36 Y HN 0.490 nan 8.280 nan 0.000 0.520 37 A N -0.085 122.757 122.820 0.037 0.000 1.933 37 A HA -0.150 4.172 4.320 0.002 0.000 0.218 37 A C 2.296 179.837 177.584 -0.071 0.000 1.175 37 A CA 1.402 53.431 52.037 -0.013 0.000 0.628 37 A CB -0.905 18.086 19.000 -0.015 0.000 0.814 37 A HN 0.513 nan 8.150 nan 0.000 0.444 38 L N -0.949 120.204 121.223 -0.116 0.000 2.005 38 L HA -0.134 4.207 4.340 0.002 0.000 0.207 38 L C 2.511 179.265 176.870 -0.194 0.000 1.072 38 L CA 1.965 56.713 54.840 -0.154 0.000 0.744 38 L CB -0.422 41.527 42.059 -0.182 0.000 0.895 38 L HN 0.454 nan 8.230 nan 0.000 0.433 39 L N 0.572 121.638 121.223 -0.261 0.000 2.013 39 L HA -0.305 4.036 4.340 0.002 0.000 0.212 39 L C 2.419 179.174 176.870 -0.192 0.000 1.073 39 L CA 2.228 56.879 54.840 -0.314 0.000 0.753 39 L CB -0.668 41.155 42.059 -0.392 0.000 0.890 39 L HN 0.349 nan 8.230 nan 0.000 0.432 40 E N -0.965 119.166 120.200 -0.115 0.000 2.072 40 E HA -0.275 4.076 4.350 0.002 0.000 0.191 40 E C 2.002 178.550 176.600 -0.085 0.000 0.985 40 E CA 1.230 57.587 56.400 -0.072 0.000 0.801 40 E CB -0.160 29.523 29.700 -0.027 0.000 0.750 40 E HN 0.599 nan 8.360 nan 0.000 0.452 41 N N 0.315 118.957 118.700 -0.096 0.000 2.244 41 N HA -0.153 4.588 4.740 0.002 0.000 0.183 41 N C 1.543 176.983 175.510 -0.116 0.000 1.016 41 N CA 1.016 54.003 53.050 -0.104 0.000 0.866 41 N CB 0.113 38.540 38.487 -0.099 0.000 0.980 41 N HN 0.146 nan 8.380 nan 0.000 0.430 42 E N -0.197 119.924 120.200 -0.132 0.000 2.072 42 E HA -0.106 4.246 4.350 0.002 0.000 0.191 42 E C 1.719 178.252 176.600 -0.111 0.000 0.985 42 E CA 0.773 57.091 56.400 -0.136 0.000 0.801 42 E CB -0.169 29.429 29.700 -0.170 0.000 0.750 42 E HN 0.460 nan 8.360 nan 0.000 0.452 43 M N 0.677 120.214 119.600 -0.106 0.000 2.296 43 M HA -0.098 4.383 4.480 0.002 0.000 0.265 43 M C 2.104 178.373 176.300 -0.053 0.000 1.064 43 M CA 1.109 56.364 55.300 -0.074 0.000 1.109 43 M CB -0.785 31.774 32.600 -0.068 0.000 1.396 43 M HN 0.013 nan 8.290 nan 0.000 0.430 44 K N 0.441 120.799 120.400 -0.070 0.000 1.991 44 K HA -0.099 4.223 4.320 0.002 0.000 0.207 44 K C 2.134 178.705 176.600 -0.049 0.000 1.045 44 K CA 1.048 57.289 56.287 -0.076 0.000 0.937 44 K CB 0.007 32.429 32.500 -0.131 0.000 0.720 44 K HN 0.168 nan 8.250 nan 0.000 0.438 45 R N 0.698 121.164 120.500 -0.056 0.000 2.139 45 R HA -0.171 4.170 4.340 0.002 0.000 0.243 45 R C 2.369 178.712 176.300 0.072 0.000 1.145 45 R CA 1.886 57.983 56.100 -0.005 0.000 0.976 45 R CB -0.365 29.856 30.300 -0.132 0.000 0.866 45 R HN 0.410 nan 8.270 nan 0.000 0.449 46 R N 0.710 121.220 120.500 0.016 0.000 2.241 46 R HA -0.135 4.206 4.340 0.002 0.000 0.224 46 R C 1.158 177.507 176.300 0.081 0.000 1.101 46 R CA 1.365 57.490 56.100 0.043 0.000 0.995 46 R CB -0.114 30.191 30.300 0.009 0.000 0.870 46 R HN 0.297 nan 8.270 nan 0.000 0.463 47 Q N 0.480 120.322 119.800 0.071 0.000 2.360 47 Q HA 0.238 4.579 4.340 0.002 0.000 0.202 47 Q C 0.165 176.196 176.000 0.052 0.000 0.915 47 Q CA 0.234 56.069 55.803 0.054 0.000 0.943 47 Q CB 1.307 30.063 28.738 0.030 0.000 1.064 47 Q HN 0.586 nan 8.270 nan 0.000 0.511 48 G N -0.642 108.233 108.800 0.126 0.000 2.373 48 G HA2 0.038 3.999 3.960 0.002 0.000 0.634 48 G HA3 0.038 3.999 3.960 0.002 0.000 0.634 48 G C -0.250 174.644 174.900 -0.009 0.000 1.267 48 G CA -0.653 44.431 45.100 -0.028 0.000 1.008 48 G HN 0.141 nan 8.290 nan 0.000 0.497 49 G N -0.177 108.432 108.800 -0.318 0.000 4.543 49 G HA2 0.562 4.523 3.960 0.002 0.000 0.286 49 G HA3 0.562 4.523 3.960 0.002 0.000 0.286 49 G C 0.498 175.341 174.900 -0.096 0.000 1.112 49 G CA 0.449 45.474 45.100 -0.125 0.000 0.870 49 G HN 0.967 nan 8.290 nan 0.000 0.540 50 R N -0.039 120.424 120.500 -0.061 0.000 2.640 50 R HA 0.106 4.447 4.340 0.002 0.000 0.270 50 R C 0.369 176.725 176.300 0.094 0.000 1.024 50 R CA -0.208 55.894 56.100 0.003 0.000 1.085 50 R CB 0.666 30.984 30.300 0.031 0.000 0.963 50 R HN -0.048 nan 8.270 nan 0.000 0.426 51 N N 1.267 120.012 118.700 0.076 0.000 2.381 51 N HA -0.052 4.689 4.740 0.002 0.000 0.182 51 N C -0.038 175.566 175.510 0.156 0.000 1.025 51 N CA 0.801 53.920 53.050 0.115 0.000 0.888 51 N CB 0.117 38.635 38.487 0.050 0.000 0.965 51 N HN 0.337 nan 8.380 nan 0.000 0.438 52 V N 3.070 123.051 119.914 0.112 0.000 2.311 52 V HA 0.359 4.480 4.120 0.002 0.000 0.275 52 V C -0.459 175.703 176.094 0.114 0.000 1.022 52 V CA -0.690 61.632 62.300 0.037 0.000 0.830 52 V CB -0.053 31.768 31.823 -0.002 0.000 1.012 52 V HN 0.094 nan 8.190 nan 0.000 0.452 53 F N 3.801 123.747 119.950 -0.006 0.000 2.675 53 F HA 0.834 5.362 4.527 0.002 0.000 0.324 53 F C -0.878 174.921 175.800 -0.001 0.000 1.106 53 F CA -1.572 56.426 58.000 -0.003 0.000 0.970 53 F CB 1.546 40.546 39.000 0.001 0.000 1.385 53 F HN 0.173 nan 8.300 nan 0.000 0.489 54 I N 1.865 122.548 120.570 0.190 0.000 2.377 54 I HA 0.287 4.458 4.170 0.002 0.000 0.293 54 I C 0.031 176.286 176.117 0.231 0.000 0.987 54 I CA -1.016 60.330 61.300 0.076 0.000 1.185 54 I CB 2.095 40.132 38.000 0.062 0.000 1.341 54 I HN 0.862 nan 8.210 nan 0.000 0.455 55 T N 4.117 118.750 114.554 0.131 0.000 2.923 55 T HA 0.025 4.376 4.350 0.002 0.000 0.309 55 T C -2.184 172.606 174.700 0.149 0.000 1.059 55 T CA -0.856 61.356 62.100 0.188 0.000 1.133 55 T CB -0.153 68.765 68.868 0.084 0.000 1.053 55 T HN 0.296 nan 8.240 nan 0.000 0.530 56 P HA 0.113 nan 4.420 nan 0.000 0.293 56 P C 0.877 178.208 177.300 0.051 0.000 1.285 56 P CA -0.383 62.761 63.100 0.072 0.000 0.775 56 P CB 0.229 31.956 31.700 0.045 0.000 1.351 57 R N -3.376 117.145 120.500 0.035 0.000 4.010 57 R HA -0.198 4.143 4.340 0.002 0.000 0.409 57 R C 0.381 176.698 176.300 0.029 0.000 1.120 57 R CA 1.768 57.884 56.100 0.027 0.000 1.244 57 R CB -2.667 27.644 30.300 0.020 0.000 1.799 57 R HN 0.742 nan 8.270 nan 0.000 0.559 58 K N -0.763 119.658 120.400 0.036 0.000 2.263 58 K HA 0.558 4.880 4.320 0.002 0.000 0.249 58 K C 0.397 177.020 176.600 0.039 0.000 1.076 58 K CA -0.552 55.756 56.287 0.034 0.000 0.884 58 K CB 1.812 34.330 32.500 0.031 0.000 1.394 58 K HN -0.219 nan 8.250 nan 0.000 0.476 59 E N -0.325 119.896 120.200 0.035 0.000 4.072 59 E HA -0.261 4.090 4.350 0.002 0.000 0.199 59 E C -0.318 176.305 176.600 0.038 0.000 1.247 59 E CA 2.425 58.847 56.400 0.036 0.000 2.229 59 E CB -1.434 28.291 29.700 0.042 0.000 1.859 59 E HN 0.894 nan 8.360 nan 0.000 0.321 60 D N 0.720 121.144 120.400 0.040 0.000 2.898 60 D HA 0.354 4.995 4.640 0.002 0.000 0.266 60 D C 0.292 176.617 176.300 0.040 0.000 1.173 60 D CA 0.118 54.142 54.000 0.041 0.000 1.078 60 D CB 0.561 41.382 40.800 0.035 0.000 1.326 60 D HN 0.024 nan 8.370 nan 0.000 0.622 61 D N 0.169 120.590 120.400 0.034 0.000 3.396 61 D HA -0.210 4.431 4.640 0.002 0.000 0.196 61 D C -0.682 175.644 176.300 0.043 0.000 1.347 61 D CA 1.120 55.134 54.000 0.025 0.000 1.106 61 D CB -0.520 40.286 40.800 0.011 0.000 0.619 61 D HN 0.622 nan 8.370 nan 0.000 0.728 62 K N -1.650 118.772 120.400 0.037 0.000 5.898 62 K HA -0.029 4.292 4.320 0.002 0.000 0.595 62 K C -1.068 175.580 176.600 0.079 0.000 1.356 62 K CA 0.110 56.434 56.287 0.061 0.000 1.535 62 K CB -1.089 31.461 32.500 0.083 0.000 1.834 62 K HN 0.256 nan 8.250 nan 0.000 0.372 63 V N 2.511 122.458 119.914 0.054 0.000 2.432 63 V HA 0.081 4.203 4.120 0.002 0.000 0.271 63 V C 0.799 176.968 176.094 0.126 0.000 1.046 63 V CA -0.104 62.233 62.300 0.062 0.000 0.945 63 V CB 1.312 33.120 31.823 -0.025 0.000 0.992 63 V HN 0.462 nan 8.190 nan 0.000 0.471 64 E N 5.527 125.821 120.200 0.156 0.000 2.014 64 E HA 0.345 4.696 4.350 0.002 0.000 0.275 64 E C -0.613 176.108 176.600 0.202 0.000 0.997 64 E CA -0.512 55.996 56.400 0.181 0.000 0.804 64 E CB 0.668 30.501 29.700 0.222 0.000 1.090 64 E HN 0.639 nan 8.360 nan 0.000 0.401 65 I N 4.304 125.004 120.570 0.216 0.000 2.452 65 I HA -0.000 4.171 4.170 0.002 0.000 0.287 65 I C 1.505 177.717 176.117 0.158 0.000 1.079 65 I CA 0.163 61.596 61.300 0.222 0.000 1.387 65 I CB 1.129 39.277 38.000 0.247 0.000 1.404 65 I HN 0.592 nan 8.210 nan 0.000 0.522 66 T N 0.233 114.861 114.554 0.123 0.000 3.023 66 T HA 0.229 4.580 4.350 0.002 0.000 0.253 66 T C 0.394 175.137 174.700 0.072 0.000 1.038 66 T CA 0.072 62.225 62.100 0.089 0.000 0.962 66 T CB 0.128 69.034 68.868 0.064 0.000 1.018 66 T HN 0.671 nan 8.240 nan 0.000 0.521 67 S N -1.433 114.306 115.700 0.066 0.000 2.636 67 S HA 0.572 5.043 4.470 0.002 0.000 0.266 67 S C 0.701 175.319 174.600 0.031 0.000 1.147 67 S CA -0.180 58.049 58.200 0.049 0.000 0.815 67 S CB 0.806 64.020 63.200 0.023 0.000 1.119 67 S HN 1.299 nan 8.310 nan 0.000 0.470 68 G N -0.835 107.983 108.800 0.031 0.000 2.162 68 G HA2 -0.139 3.822 3.960 0.002 0.000 0.260 68 G HA3 -0.139 3.822 3.960 0.002 0.000 0.260 68 G C -0.090 174.841 174.900 0.051 0.000 0.976 68 G CA 0.262 45.370 45.100 0.014 0.000 0.655 68 G HN 1.546 nan 8.290 nan 0.000 0.533 69 V N -0.202 119.779 119.914 0.112 0.000 2.760 69 V HA 0.782 4.903 4.120 0.002 0.000 0.309 69 V C -0.969 175.292 176.094 0.279 0.000 1.077 69 V CA -0.859 61.542 62.300 0.169 0.000 0.910 69 V CB 2.135 34.044 31.823 0.143 0.000 1.008 69 V HN 0.563 nan 8.190 nan 0.000 0.424 70 F N 3.007 123.033 119.950 0.127 0.000 2.585 70 F HA 0.517 5.044 4.527 0.001 0.000 0.319 70 F C 0.453 176.359 175.800 0.176 0.000 1.165 70 F CA -0.689 57.387 58.000 0.126 0.000 0.949 70 F CB 1.541 40.601 39.000 0.100 0.000 1.218 70 F HN 0.790 nan 8.300 nan 0.000 0.453 71 E N 4.821 124.735 120.200 -0.477 0.000 2.297 71 E HA -0.275 4.076 4.350 0.002 0.000 0.228 71 E C -0.471 176.130 176.600 0.002 0.000 1.213 71 E CA 0.989 57.189 56.400 -0.335 0.000 0.712 71 E CB -1.019 28.358 29.700 -0.538 0.000 1.202 71 E HN 0.803 nan 8.360 nan 0.000 0.376 72 D N -3.026 117.404 120.400 0.050 0.000 3.079 72 D HA -0.223 4.418 4.640 0.002 0.000 0.214 72 D C -0.273 175.902 176.300 -0.208 0.000 1.145 72 D CA 1.453 55.468 54.000 0.026 0.000 0.958 72 D CB -1.395 39.402 40.800 -0.005 0.000 1.117 72 D HN 0.267 nan 8.370 nan 0.000 0.416 73 F N 0.845 120.835 119.950 0.067 0.000 2.532 73 F HA 0.330 4.859 4.527 0.003 0.000 0.321 73 F C 0.821 176.675 175.800 0.090 0.000 1.089 73 F CA -0.865 57.177 58.000 0.070 0.000 0.926 73 F CB 1.561 40.606 39.000 0.074 0.000 1.168 73 F HN -0.193 nan 8.300 nan 0.000 0.459 74 S N -0.351 115.500 115.700 0.251 0.000 2.560 74 S HA 0.100 4.571 4.470 0.002 0.000 0.284 74 S C 0.917 175.624 174.600 0.178 0.000 1.327 74 S CA 0.088 58.383 58.200 0.157 0.000 1.055 74 S CB 0.946 64.213 63.200 0.110 0.000 0.868 74 S HN 0.831 nan 8.310 nan 0.000 0.506 75 T N -1.303 113.328 114.554 0.129 0.000 3.051 75 T HA 0.434 4.785 4.350 0.002 0.000 0.255 75 T C 1.530 176.269 174.700 0.066 0.000 1.085 75 T CA 0.430 62.594 62.100 0.107 0.000 1.109 75 T CB -0.483 68.436 68.868 0.084 0.000 0.921 75 T HN 1.849 nan 8.240 nan 0.000 0.488 76 G N 1.292 110.126 108.800 0.056 0.000 2.195 76 G HA2 -0.183 3.779 3.960 0.002 0.000 0.224 76 G HA3 -0.183 3.779 3.960 0.002 0.000 0.224 76 G C 0.314 175.234 174.900 0.033 0.000 0.990 76 G CA 0.265 45.396 45.100 0.052 0.000 0.639 76 G HN 1.098 nan 8.290 nan 0.000 0.514 77 T N -1.431 113.132 114.554 0.015 0.000 2.923 77 T HA 0.705 5.056 4.350 0.002 0.000 0.281 77 T C -2.857 171.828 174.700 -0.026 0.000 0.995 77 T CA -1.773 60.324 62.100 -0.004 0.000 0.985 77 T CB 2.156 71.022 68.868 -0.004 0.000 1.114 77 T HN -0.003 nan 8.240 nan 0.000 0.548 78 P HA 0.218 nan 4.420 nan 0.000 0.263 78 P C -0.692 176.568 177.300 -0.066 0.000 1.195 78 P CA 0.120 63.184 63.100 -0.059 0.000 0.762 78 P CB 0.020 31.686 31.700 -0.055 0.000 0.799 79 I N 3.377 123.883 120.570 -0.107 0.000 2.282 79 I HA 0.243 4.414 4.170 0.002 0.000 0.290 79 I C 1.197 177.275 176.117 -0.066 0.000 1.090 79 I CA -0.103 61.113 61.300 -0.140 0.000 1.231 79 I CB 0.553 38.323 38.000 -0.382 0.000 1.434 79 I HN 0.355 nan 8.210 nan 0.000 0.487 80 G N 6.024 114.795 108.800 -0.049 0.000 2.420 80 G HA2 0.614 4.575 3.960 0.002 0.000 0.284 80 G HA3 0.614 4.575 3.960 0.002 0.000 0.284 80 G C -0.859 174.043 174.900 0.003 0.000 1.177 80 G CA -0.189 44.838 45.100 -0.121 0.000 0.841 80 G HN 0.541 nan 8.290 nan 0.000 0.527 81 F N -0.818 119.069 119.950 -0.104 0.000 2.668 81 F HA 0.782 5.310 4.527 0.002 0.000 0.309 81 F C -1.361 174.339 175.800 -0.168 0.000 1.117 81 F CA -1.721 56.234 58.000 -0.075 0.000 0.951 81 F CB 1.406 40.412 39.000 0.009 0.000 1.323 81 F HN 0.396 nan 8.300 nan 0.000 0.451 82 L N 2.651 123.930 121.223 0.094 0.000 2.388 82 L HA 0.711 5.053 4.340 0.002 0.000 0.264 82 L C -1.088 175.700 176.870 -0.135 0.000 0.998 82 L CA -0.882 53.873 54.840 -0.141 0.000 0.817 82 L CB 2.624 44.552 42.059 -0.218 0.000 1.338 82 L HN 0.668 nan 8.230 nan 0.000 0.414 83 I N 1.423 121.833 120.570 -0.267 0.000 2.478 83 I HA 0.366 4.537 4.170 0.002 0.000 0.287 83 I C -0.528 175.405 176.117 -0.306 0.000 1.042 83 I CA -0.585 60.602 61.300 -0.189 0.000 1.067 83 I CB 1.532 39.519 38.000 -0.023 0.000 1.233 83 I HN 0.545 nan 8.210 nan 0.000 0.431 84 H N 5.497 124.586 119.070 0.031 0.000 2.523 84 H HA 0.627 5.184 4.556 0.002 0.000 0.345 84 H C -0.570 174.770 175.328 0.021 0.000 1.261 84 H CA -0.672 55.389 56.048 0.022 0.000 1.343 84 H CB 1.760 31.534 29.762 0.020 0.000 1.650 84 H HN 0.663 nan 8.280 nan 0.000 0.591 85 N N -0.705 118.087 118.700 0.153 0.000 3.373 85 N HA 0.010 4.751 4.740 0.002 0.000 0.275 85 N C -1.559 173.989 175.510 0.064 0.000 1.489 85 N CA -0.713 52.388 53.050 0.085 0.000 0.872 85 N CB 1.829 40.350 38.487 0.057 0.000 1.555 85 N HN 0.683 nan 8.380 nan 0.000 0.500 86 Q N -0.818 119.007 119.800 0.043 0.000 3.230 86 Q HA -0.191 4.150 4.340 0.002 0.000 0.025 86 Q C -0.248 175.767 176.000 0.026 0.000 1.707 86 Q CA 0.949 56.770 55.803 0.030 0.000 0.242 86 Q CB -0.050 28.705 28.738 0.027 0.000 0.584 86 Q HN 0.866 nan 8.270 nan 0.000 0.322 87 R N 0.896 121.407 120.500 0.018 0.000 2.548 87 R HA 0.844 5.185 4.340 0.002 0.000 0.107 87 R C -0.569 175.737 176.300 0.009 0.000 1.296 87 R CA 0.379 56.486 56.100 0.012 0.000 1.097 87 R CB 0.011 30.317 30.300 0.012 0.000 0.937 87 R HN 0.767 nan 8.270 nan 0.000 0.400 88 A N 1.579 124.404 122.820 0.008 0.000 2.381 88 A HA 0.770 5.091 4.320 0.002 0.000 0.299 88 A C -1.006 176.582 177.584 0.007 0.000 1.049 88 A CA -0.610 51.431 52.037 0.007 0.000 0.715 88 A CB 1.074 20.076 19.000 0.005 0.000 1.222 88 A HN 0.522 nan 8.150 nan 0.000 0.428 89 R N -0.001 120.504 120.500 0.008 0.000 1.082 89 R HA -0.130 4.211 4.340 0.002 0.000 0.424 89 R C 0.520 176.825 176.300 0.009 0.000 1.359 89 R CA 1.099 57.204 56.100 0.008 0.000 1.252 89 R CB -1.830 28.475 30.300 0.007 0.000 3.555 89 R HN 1.871 nan 8.270 nan 0.000 0.502 90 S N 1.839 117.545 115.700 0.009 0.000 4.057 90 S HA 0.564 5.035 4.470 0.002 0.000 0.197 90 S C 0.579 175.186 174.600 0.012 0.000 1.154 90 S CA -0.025 58.180 58.200 0.009 0.000 1.556 90 S CB 1.304 64.508 63.200 0.006 0.000 1.405 90 S HN 0.595 nan 8.310 nan 0.000 0.786 91 K N 0.516 120.925 120.400 0.015 0.000 3.857 91 K HA 0.608 4.929 4.320 0.002 0.000 0.259 91 K C -0.458 176.159 176.600 0.029 0.000 1.373 91 K CA -0.034 56.265 56.287 0.021 0.000 1.484 91 K CB -0.524 31.991 32.500 0.024 0.000 2.418 91 K HN 0.485 nan 8.250 nan 0.000 0.500 92 D N -1.513 118.916 120.400 0.047 0.000 4.832 92 D HA 0.103 4.744 4.640 0.002 0.000 0.248 92 D C -1.057 175.333 176.300 0.151 0.000 1.833 92 D CA -0.112 53.927 54.000 0.066 0.000 1.062 92 D CB 0.284 41.110 40.800 0.045 0.000 2.066 92 D HN 0.429 nan 8.370 nan 0.000 0.581 93 Y N 1.441 121.706 120.300 -0.059 0.000 2.809 93 Y HA -0.096 4.455 4.550 0.002 0.000 0.077 93 Y C -1.800 174.073 175.900 -0.046 0.000 1.945 93 Y CA 0.270 58.323 58.100 -0.078 0.000 1.154 93 Y CB -1.011 37.400 38.460 -0.081 0.000 1.808 93 Y HN 0.248 nan 8.280 nan 0.000 0.303 94 D N 4.909 125.485 120.400 0.293 0.000 2.127 94 D HA 0.160 4.801 4.640 0.002 0.000 0.167 94 D C -1.538 174.804 176.300 0.070 0.000 1.210 94 D CA -0.523 53.613 54.000 0.226 0.000 0.976 94 D CB 0.279 41.166 40.800 0.145 0.000 1.975 94 D HN 0.449 nan 8.370 nan 0.000 0.527 95 N N 2.679 121.399 118.700 0.034 0.000 2.648 95 N HA 0.413 5.154 4.740 0.002 0.000 0.261 95 N C -0.496 175.017 175.510 0.005 0.000 1.138 95 N CA -0.256 52.791 53.050 -0.004 0.000 0.804 95 N CB 1.188 39.646 38.487 -0.047 0.000 1.237 95 N HN 0.528 nan 8.380 nan 0.000 0.532 96 I N 1.142 121.717 120.570 0.009 0.000 8.587 96 I HA -0.316 3.855 4.170 0.002 0.000 0.126 96 I C -0.056 176.073 176.117 0.020 0.000 1.857 96 I CA 0.652 61.953 61.300 0.002 0.000 2.041 96 I CB -0.033 37.961 38.000 -0.009 0.000 3.855 96 I HN 0.490 nan 8.210 nan 0.000 0.170 97 K N 4.457 124.865 120.400 0.014 0.000 2.972 97 K HA 0.306 4.627 4.320 0.002 0.000 0.209 97 K C 0.222 176.839 176.600 0.029 0.000 1.128 97 K CA -0.283 56.031 56.287 0.045 0.000 1.024 97 K CB 0.464 32.987 32.500 0.039 0.000 0.754 97 K HN 0.435 nan 8.250 nan 0.000 0.454 98 N N 1.410 120.104 118.700 -0.011 0.000 2.351 98 N HA 0.108 4.849 4.740 0.002 0.000 0.254 98 N C -0.748 174.675 175.510 -0.145 0.000 1.241 98 N CA 0.034 53.044 53.050 -0.066 0.000 0.883 98 N CB 0.780 39.203 38.487 -0.106 0.000 1.202 98 N HN 0.164 nan 8.380 nan 0.000 0.512 99 L N -2.678 118.489 121.223 -0.092 0.000 2.279 99 L HA 0.739 5.080 4.340 0.002 0.000 0.262 99 L C -0.654 176.105 176.870 -0.186 0.000 1.019 99 L CA -1.056 53.625 54.840 -0.265 0.000 0.823 99 L CB 0.106 42.089 42.059 -0.128 0.000 1.358 99 L HN -0.283 nan 8.230 nan 0.000 0.432 100 F N 0.332 120.297 119.950 0.024 0.000 2.391 100 F HA 0.602 5.131 4.527 0.002 0.000 0.359 100 F C 0.680 176.478 175.800 -0.004 0.000 1.122 100 F CA -0.545 57.437 58.000 -0.029 0.000 1.120 100 F CB 0.563 39.614 39.000 0.085 0.000 1.142 100 F HN 0.362 nan 8.300 nan 0.000 0.483 101 R N 4.003 124.591 120.500 0.147 0.000 2.442 101 R HA 0.239 4.580 4.340 0.002 0.000 0.291 101 R C -2.407 174.016 176.300 0.204 0.000 1.069 101 R CA -1.545 54.634 56.100 0.132 0.000 1.022 101 R CB 0.084 30.391 30.300 0.013 0.000 0.976 101 R HN 0.280 nan 8.270 nan 0.000 0.443 102 P HA -0.095 nan 4.420 nan 0.000 0.266 102 P C 0.026 177.382 177.300 0.093 0.000 1.195 102 P CA 0.496 63.653 63.100 0.094 0.000 0.768 102 P CB 0.940 32.674 31.700 0.056 0.000 0.838 103 S N -0.269 115.440 115.700 0.016 0.000 3.261 103 S HA -0.215 4.256 4.470 0.002 0.000 0.287 103 S C 0.166 174.693 174.600 -0.121 0.000 1.281 103 S CA 0.991 59.159 58.200 -0.052 0.000 1.053 103 S CB -2.172 60.984 63.200 -0.074 0.000 1.251 103 S HN 0.666 nan 8.310 nan 0.000 0.659 104 H N -0.959 118.125 119.070 0.024 0.000 2.651 104 H HA 0.710 5.267 4.556 0.002 0.000 0.353 104 H C 0.925 176.277 175.328 0.040 0.000 1.178 104 H CA 0.144 56.218 56.048 0.045 0.000 1.224 104 H CB 1.243 31.035 29.762 0.050 0.000 1.702 104 H HN 0.152 nan 8.280 nan 0.000 0.550 105 A N 0.849 123.802 122.820 0.222 0.000 2.235 105 A HA -0.098 4.223 4.320 0.002 0.000 0.208 105 A C 1.275 178.964 177.584 0.175 0.000 1.172 105 A CA 0.781 52.911 52.037 0.156 0.000 0.786 105 A CB -0.317 18.806 19.000 0.205 0.000 0.804 105 A HN 0.756 nan 8.150 nan 0.000 0.479 106 D N -0.103 120.324 120.400 0.046 0.000 2.133 106 D HA -0.242 4.399 4.640 0.002 0.000 0.192 106 D C 1.499 177.642 176.300 -0.263 0.000 1.001 106 D CA 1.589 55.329 54.000 -0.432 0.000 0.844 106 D CB -0.527 39.765 40.800 -0.847 0.000 0.944 106 D HN 0.550 nan 8.370 nan 0.000 0.447 107 F N 1.837 121.531 119.950 -0.427 0.000 2.069 107 F HA -0.254 4.274 4.527 0.002 0.000 0.298 107 F C 2.633 178.297 175.800 -0.226 0.000 1.113 107 F CA 2.573 60.108 58.000 -0.775 0.000 1.214 107 F CB -0.643 37.975 39.000 -0.636 0.000 0.978 107 F HN 0.022 nan 8.300 nan 0.000 0.474 108 T N -2.181 112.358 114.554 -0.025 0.000 2.821 108 T HA -0.235 4.116 4.350 0.002 0.000 0.267 108 T C 1.838 176.489 174.700 -0.083 0.000 1.046 108 T CA 1.493 63.531 62.100 -0.104 0.000 1.139 108 T CB -1.214 67.590 68.868 -0.107 0.000 0.871 108 T HN 0.337 nan 8.240 nan 0.000 0.454 109 Y N 0.755 121.100 120.300 0.074 0.000 2.145 109 Y HA 0.055 4.606 4.550 0.002 0.000 0.286 109 Y C 2.207 178.248 175.900 0.234 0.000 1.145 109 Y CA 0.607 58.831 58.100 0.207 0.000 1.148 109 Y CB -0.955 37.701 38.460 0.327 0.000 0.981 109 Y HN 0.280 nan 8.280 nan 0.000 0.507 110 F N 0.005 120.125 119.950 0.284 0.000 2.095 110 F HA -0.265 4.263 4.527 0.002 0.000 0.298 110 F C 2.304 178.081 175.800 -0.039 0.000 1.104 110 F CA 2.145 60.274 58.000 0.215 0.000 1.232 110 F CB -0.684 38.492 39.000 0.294 0.000 0.987 110 F HN 0.096 nan 8.300 nan 0.000 0.475 111 H N -0.343 118.575 119.070 -0.253 0.000 2.357 111 H HA -0.093 4.464 4.556 0.002 0.000 0.301 111 H C 2.307 177.438 175.328 -0.327 0.000 1.082 111 H CA 2.008 57.825 56.048 -0.385 0.000 1.342 111 H CB -0.225 29.287 29.762 -0.416 0.000 1.389 111 H HN 0.229 nan 8.280 nan 0.000 0.511 112 K N -0.164 120.124 120.400 -0.187 0.000 2.002 112 K HA -0.160 4.161 4.320 0.002 0.000 0.209 112 K C 0.821 177.163 176.600 -0.430 0.000 1.048 112 K CA 1.603 57.665 56.287 -0.375 0.000 0.930 112 K CB 0.045 32.199 32.500 -0.578 0.000 0.714 112 K HN 0.295 nan 8.250 nan 0.000 0.438 113 Y N -0.985 119.299 120.300 -0.026 0.000 2.442 113 Y HA 0.276 4.827 4.550 0.002 0.000 0.250 113 Y C 1.211 177.030 175.900 -0.135 0.000 1.113 113 Y CA 0.184 58.262 58.100 -0.037 0.000 1.273 113 Y CB 0.851 39.343 38.460 0.053 0.000 1.138 113 Y HN 0.330 nan 8.280 nan 0.000 0.522 114 G N 1.585 110.267 108.800 -0.197 0.000 2.203 114 G HA2 -0.299 3.662 3.960 0.002 0.000 0.263 114 G HA3 -0.299 3.662 3.960 0.002 0.000 0.263 114 G C -0.261 174.534 174.900 -0.175 0.000 1.012 114 G CA 0.630 45.458 45.100 -0.453 0.000 0.749 114 G HN 0.359 nan 8.290 nan 0.000 0.512 115 I N -2.531 118.064 120.570 0.042 0.000 2.439 115 I HA 0.829 5.000 4.170 0.002 0.000 0.285 115 I C -0.085 176.125 176.117 0.155 0.000 1.021 115 I CA -2.609 58.749 61.300 0.096 0.000 1.091 115 I CB 1.423 39.441 38.000 0.030 0.000 1.242 115 I HN -0.049 nan 8.210 nan 0.000 0.439 116 R N 2.998 123.539 120.500 0.069 0.000 2.543 116 R HA 0.533 4.874 4.340 0.002 0.000 0.277 116 R C 0.092 176.107 176.300 -0.475 0.000 1.074 116 R CA -0.048 55.843 56.100 -0.349 0.000 1.076 116 R CB 0.207 30.305 30.300 -0.337 0.000 0.993 116 R HN 0.876 nan 8.270 nan 0.000 0.459 117 D N -0.014 119.897 120.400 -0.815 0.000 2.440 117 D HA 0.000 4.642 4.640 0.002 0.000 0.481 117 D C -0.925 175.172 176.300 -0.337 0.000 1.095 117 D CA -0.136 53.595 54.000 -0.449 0.000 1.044 117 D CB -0.055 40.590 40.800 -0.258 0.000 1.513 117 D HN 0.325 nan 8.370 nan 0.000 0.416 118 F N 1.797 121.742 119.950 -0.010 0.000 2.484 118 F HA 0.488 5.016 4.527 0.002 0.000 0.355 118 F C 0.873 176.657 175.800 -0.027 0.000 1.170 118 F CA -0.461 57.539 58.000 -0.000 0.000 1.025 118 F CB -0.366 38.676 39.000 0.070 0.000 1.107 118 F HN -0.281 nan 8.300 nan 0.000 0.589 119 R N 1.424 121.946 120.500 0.037 0.000 2.867 119 R HA 0.725 5.067 4.340 0.002 0.000 0.227 119 R C 0.925 177.227 176.300 0.004 0.000 1.372 119 R CA -0.523 55.573 56.100 -0.006 0.000 1.083 119 R CB 0.013 30.277 30.300 -0.060 0.000 1.596 119 R HN 0.666 nan 8.270 nan 0.000 0.522 120 G N -1.081 107.702 108.800 -0.029 0.000 2.661 120 G HA2 0.308 4.269 3.960 0.002 0.000 0.272 120 G HA3 0.308 4.269 3.960 0.002 0.000 0.272 120 G C 0.313 175.156 174.900 -0.095 0.000 1.296 120 G CA 0.069 45.107 45.100 -0.104 0.000 0.998 120 G HN 0.876 nan 8.290 nan 0.000 0.553 121 G N -2.372 106.328 108.800 -0.166 0.000 2.160 121 G HA2 0.246 4.207 3.960 0.002 0.000 0.244 121 G HA3 0.246 4.207 3.960 0.002 0.000 0.244 121 G C 1.448 176.317 174.900 -0.051 0.000 1.022 121 G CA 0.892 45.937 45.100 -0.092 0.000 0.741 121 G HN 2.568 nan 8.290 nan 0.000 0.508 122 G N 0.090 108.837 108.800 -0.089 0.000 2.203 122 G HA2 -0.107 3.855 3.960 0.002 0.000 0.263 122 G HA3 -0.107 3.855 3.960 0.002 0.000 0.263 122 G C 1.088 176.030 174.900 0.070 0.000 1.012 122 G CA 1.611 46.722 45.100 0.017 0.000 0.749 122 G HN 2.500 nan 8.290 nan 0.000 0.512 123 R N -2.594 117.932 120.500 0.043 0.000 1.656 123 R HA -0.309 4.033 4.340 0.002 0.000 0.093 123 R C 1.134 177.490 176.300 0.094 0.000 0.929 123 R CA 3.166 59.319 56.100 0.089 0.000 1.941 123 R CB -1.627 28.760 30.300 0.145 0.000 0.482 123 R HN 1.984 nan 8.270 nan 0.000 0.706 124 S N -2.482 113.283 115.700 0.109 0.000 6.935 124 S HA 0.217 4.688 4.470 0.002 0.000 0.090 124 S C 0.355 175.024 174.600 0.114 0.000 1.506 124 S CA 1.658 59.920 58.200 0.103 0.000 0.934 124 S CB -0.430 62.835 63.200 0.108 0.000 1.310 124 S HN 1.082 nan 8.310 nan 0.000 0.552 125 S N 1.325 117.105 115.700 0.133 0.000 4.148 125 S HA -0.365 4.106 4.470 0.002 0.000 0.515 125 S C 1.720 176.386 174.600 0.109 0.000 1.828 125 S CA 2.772 61.051 58.200 0.133 0.000 4.202 125 S CB -2.090 61.195 63.200 0.140 0.000 0.562 125 S HN 1.898 nan 8.310 nan 0.000 0.454 126 A N 1.680 124.557 122.820 0.095 0.000 1.986 126 A HA -0.216 4.105 4.320 0.002 0.000 0.220 126 A C 1.996 179.623 177.584 0.072 0.000 1.171 126 A CA 2.436 54.519 52.037 0.078 0.000 0.640 126 A CB -0.648 18.391 19.000 0.066 0.000 0.811 126 A HN 0.621 nan 8.150 nan 0.000 0.451 127 R N -0.915 119.630 120.500 0.075 0.000 2.082 127 R HA -0.129 4.212 4.340 0.002 0.000 0.234 127 R C 2.252 178.598 176.300 0.077 0.000 1.136 127 R CA 1.428 57.569 56.100 0.069 0.000 0.935 127 R CB -0.348 29.994 30.300 0.070 0.000 0.842 127 R HN 0.429 nan 8.270 nan 0.000 0.430 128 E N 0.515 120.770 120.200 0.091 0.000 2.118 128 E HA -0.135 4.216 4.350 0.002 0.000 0.195 128 E C 2.055 178.713 176.600 0.096 0.000 0.992 128 E CA 1.340 57.799 56.400 0.099 0.000 0.804 128 E CB -0.131 29.636 29.700 0.111 0.000 0.741 128 E HN 0.180 nan 8.360 nan 0.000 0.458 129 S N 0.454 116.208 115.700 0.090 0.000 2.399 129 S HA -0.145 4.327 4.470 0.002 0.000 0.231 129 S C 1.975 176.613 174.600 0.062 0.000 1.022 129 S CA 0.974 59.221 58.200 0.079 0.000 0.983 129 S CB -0.134 63.113 63.200 0.078 0.000 0.803 129 S HN 0.419 nan 8.310 nan 0.000 0.480 130 A N 1.644 124.501 122.820 0.061 0.000 1.930 130 A HA -0.035 4.286 4.320 0.002 0.000 0.217 130 A C 1.959 179.581 177.584 0.063 0.000 1.175 130 A CA 1.020 53.083 52.037 0.044 0.000 0.627 130 A CB -0.474 18.552 19.000 0.043 0.000 0.815 130 A HN 0.409 nan 8.150 nan 0.000 0.443 131 I N -0.307 120.336 120.570 0.121 0.000 2.252 131 I HA -0.162 4.009 4.170 0.002 0.000 0.245 131 I C 2.536 178.767 176.117 0.190 0.000 1.102 131 I CA 1.343 62.785 61.300 0.236 0.000 1.385 131 I CB -1.273 36.848 38.000 0.202 0.000 1.064 131 I HN 0.349 nan 8.210 nan 0.000 0.414 132 R N 0.065 120.637 120.500 0.120 0.000 2.075 132 R HA -0.076 4.265 4.340 0.002 0.000 0.232 132 R C 2.366 178.690 176.300 0.040 0.000 1.126 132 R CA 0.961 57.117 56.100 0.093 0.000 0.963 132 R CB -0.389 29.960 30.300 0.081 0.000 0.858 132 R HN 0.160 nan 8.270 nan 0.000 0.435 133 V N 0.969 120.887 119.914 0.006 0.000 2.358 133 V HA -0.212 3.909 4.120 0.002 0.000 0.246 133 V C 2.388 178.408 176.094 -0.123 0.000 1.047 133 V CA 1.915 64.186 62.300 -0.049 0.000 1.035 133 V CB -0.609 31.184 31.823 -0.049 0.000 0.658 133 V HN 0.409 nan 8.190 nan 0.000 0.452 134 A N 0.171 122.895 122.820 -0.159 0.000 1.858 134 A HA -0.151 4.170 4.320 0.002 0.000 0.216 134 A C 2.445 179.837 177.584 -0.319 0.000 1.190 134 A CA 2.209 54.038 52.037 -0.346 0.000 0.617 134 A CB -0.941 17.745 19.000 -0.524 0.000 0.827 134 A HN 0.567 nan 8.150 nan 0.000 0.443 135 A N -0.574 122.184 122.820 -0.104 0.000 1.940 135 A HA 0.086 4.407 4.320 0.002 0.000 0.219 135 A C 2.397 180.040 177.584 0.099 0.000 1.176 135 A CA 1.982 54.114 52.037 0.158 0.000 0.631 135 A CB -1.405 17.745 19.000 0.251 0.000 0.814 135 A HN 0.816 nan 8.150 nan 0.000 0.446 136 G N -0.677 108.122 108.800 -0.001 0.000 2.448 136 G HA2 0.028 3.989 3.960 0.002 0.000 0.219 136 G HA3 0.028 3.989 3.960 0.002 0.000 0.219 136 G C 1.652 176.493 174.900 -0.098 0.000 1.127 136 G CA 1.310 46.394 45.100 -0.026 0.000 0.766 136 G HN 0.786 nan 8.290 nan 0.000 0.552 137 A N 0.542 123.224 122.820 -0.230 0.000 1.902 137 A HA 0.121 4.442 4.320 0.002 0.000 0.217 137 A C 2.139 179.495 177.584 -0.381 0.000 1.181 137 A CA 1.254 53.068 52.037 -0.372 0.000 0.623 137 A CB -0.502 18.148 19.000 -0.583 0.000 0.818 137 A HN 0.340 nan 8.150 nan 0.000 0.443 138 F N 0.039 119.912 119.950 -0.127 0.000 2.206 138 F HA -0.025 4.503 4.527 0.002 0.000 0.298 138 F C 2.802 178.568 175.800 -0.057 0.000 1.090 138 F CA 0.819 58.759 58.000 -0.099 0.000 1.323 138 F CB -0.340 38.613 39.000 -0.079 0.000 1.028 138 F HN 0.257 nan 8.300 nan 0.000 0.492 139 A N 0.400 123.295 122.820 0.125 0.000 1.902 139 A HA -0.212 4.109 4.320 0.002 0.000 0.217 139 A C 2.185 179.782 177.584 0.021 0.000 1.181 139 A CA 1.689 53.770 52.037 0.074 0.000 0.623 139 A CB -0.630 18.405 19.000 0.058 0.000 0.818 139 A HN 0.307 nan 8.150 nan 0.000 0.443 140 K N -0.942 119.442 120.400 -0.025 0.000 2.063 140 K HA -0.120 4.201 4.320 0.002 0.000 0.208 140 K C 2.086 178.659 176.600 -0.046 0.000 1.048 140 K CA 1.761 58.017 56.287 -0.050 0.000 0.928 140 K CB -0.318 32.129 32.500 -0.089 0.000 0.713 140 K HN 0.527 nan 8.250 nan 0.000 0.442 141 M N 0.731 120.301 119.600 -0.050 0.000 2.108 141 M HA -0.192 4.290 4.480 0.002 0.000 0.261 141 M C 2.309 178.608 176.300 -0.001 0.000 1.066 141 M CA 1.426 56.702 55.300 -0.039 0.000 1.107 141 M CB -0.310 32.267 32.600 -0.039 0.000 1.356 141 M HN 0.213 nan 8.290 nan 0.000 0.406 142 L N 0.548 121.787 121.223 0.026 0.000 1.994 142 L HA -0.213 4.128 4.340 0.002 0.000 0.208 142 L C 2.253 179.129 176.870 0.010 0.000 1.071 142 L CA 1.420 56.279 54.840 0.032 0.000 0.745 142 L CB -0.241 41.849 42.059 0.051 0.000 0.892 142 L HN 0.269 nan 8.230 nan 0.000 0.431 143 L N -0.223 121.001 121.223 0.002 0.000 2.081 143 L HA -0.276 4.065 4.340 0.002 0.000 0.212 143 L C 2.819 179.678 176.870 -0.019 0.000 1.080 143 L CA 1.622 56.455 54.840 -0.011 0.000 0.754 143 L CB -0.630 41.419 42.059 -0.018 0.000 0.893 143 L HN 0.357 nan 8.230 nan 0.000 0.433 144 R N 0.231 120.717 120.500 -0.023 0.000 2.127 144 R HA -0.176 4.165 4.340 0.002 0.000 0.238 144 R C 2.035 178.325 176.300 -0.017 0.000 1.134 144 R CA 1.177 57.261 56.100 -0.026 0.000 0.975 144 R CB -0.020 30.260 30.300 -0.034 0.000 0.865 144 R HN 0.290 nan 8.270 nan 0.000 0.447 145 E N 0.532 120.727 120.200 -0.008 0.000 2.333 145 E HA -0.161 4.190 4.350 0.002 0.000 0.198 145 E C 1.294 177.888 176.600 -0.011 0.000 1.007 145 E CA 1.198 57.596 56.400 -0.002 0.000 0.845 145 E CB 0.042 29.747 29.700 0.008 0.000 0.766 145 E HN 0.677 nan 8.360 nan 0.000 0.507 146 I N -4.644 115.915 120.570 -0.018 0.000 3.491 146 I HA 0.454 4.625 4.170 0.002 0.000 0.332 146 I C 0.708 176.811 176.117 -0.023 0.000 1.565 146 I CA -0.051 61.234 61.300 -0.024 0.000 1.050 146 I CB 0.468 38.449 38.000 -0.031 0.000 1.348 146 I HN -0.045 nan 8.210 nan 0.000 0.506 147 G N 2.433 111.219 108.800 -0.022 0.000 2.273 147 G HA2 -0.247 3.715 3.960 0.002 0.000 0.280 147 G HA3 -0.247 3.715 3.960 0.002 0.000 0.280 147 G C -0.190 174.692 174.900 -0.030 0.000 1.047 147 G CA 0.431 45.517 45.100 -0.025 0.000 0.869 147 G HN 0.579 nan 8.290 nan 0.000 0.502 148 I N -0.113 120.438 120.570 -0.033 0.000 2.433 148 I HA 0.612 4.784 4.170 0.002 0.000 0.292 148 I C 0.456 176.544 176.117 -0.048 0.000 1.001 148 I CA -1.344 59.932 61.300 -0.039 0.000 1.119 148 I CB 2.043 40.023 38.000 -0.033 0.000 1.289 148 I HN 0.159 nan 8.210 nan 0.000 0.438 149 V N 2.371 122.247 119.914 -0.063 0.000 2.914 149 V HA 0.657 4.778 4.120 0.002 0.000 0.314 149 V C -0.648 175.391 176.094 -0.092 0.000 1.084 149 V CA -0.644 61.611 62.300 -0.075 0.000 0.963 149 V CB 1.652 33.425 31.823 -0.083 0.000 1.025 149 V HN 0.831 nan 8.190 nan 0.000 0.432 150 C N 2.624 121.869 119.300 -0.092 0.000 2.456 150 C HA 0.860 5.322 4.460 0.002 0.000 0.325 150 C C -0.051 174.870 174.990 -0.115 0.000 1.217 150 C CA -0.147 58.812 59.018 -0.098 0.000 1.687 150 C CB 0.872 28.572 27.740 -0.067 0.000 2.270 150 C HN 1.077 nan 8.230 nan 0.000 0.499 151 E N 0.637 120.750 120.200 -0.145 0.000 2.429 151 E HA 0.720 5.071 4.350 0.002 0.000 0.276 151 E C -1.014 175.603 176.600 0.028 0.000 0.953 151 E CA -0.389 55.943 56.400 -0.114 0.000 0.787 151 E CB 2.382 31.890 29.700 -0.320 0.000 1.307 151 E HN 0.804 nan 8.360 nan 0.000 0.458 152 S N -0.383 115.442 115.700 0.208 0.000 2.656 152 S HA 0.941 5.412 4.470 0.002 0.000 0.273 152 S C -0.543 174.152 174.600 0.159 0.000 1.168 152 S CA -0.305 58.038 58.200 0.238 0.000 0.817 152 S CB 2.115 65.345 63.200 0.051 0.000 1.146 152 S HN 0.811 nan 8.310 nan 0.000 0.475 153 G N -0.155 108.652 108.800 0.012 0.000 2.466 153 G HA2 0.491 4.453 3.960 0.002 0.000 0.291 153 G HA3 0.491 4.453 3.960 0.002 0.000 0.291 153 G C -1.980 172.882 174.900 -0.065 0.000 1.460 153 G CA -0.771 44.276 45.100 -0.088 0.000 0.791 153 G HN 0.694 nan 8.290 nan 0.000 0.505 154 I N 1.650 122.210 120.570 -0.016 0.000 2.331 154 I HA 0.309 4.480 4.170 0.002 0.000 0.292 154 I C 1.201 177.285 176.117 -0.055 0.000 0.998 154 I CA -0.445 60.846 61.300 -0.015 0.000 1.267 154 I CB 1.274 39.290 38.000 0.026 0.000 1.386 154 I HN 0.657 nan 8.210 nan 0.000 0.476 155 I N 1.686 122.214 120.570 -0.072 0.000 4.057 155 I HA 0.418 4.589 4.170 0.002 0.000 0.334 155 I C 0.284 176.403 176.117 0.003 0.000 1.308 155 I CA 0.136 61.412 61.300 -0.040 0.000 1.125 155 I CB 0.495 38.435 38.000 -0.100 0.000 1.034 155 I HN 0.480 nan 8.210 nan 0.000 0.401 156 E N 1.726 121.919 120.200 -0.013 0.000 2.354 156 E HA 0.554 4.905 4.350 0.002 0.000 0.283 156 E C -1.596 175.005 176.600 0.002 0.000 0.938 156 E CA -0.598 55.802 56.400 0.001 0.000 0.777 156 E CB 3.142 32.842 29.700 -0.001 0.000 1.222 156 E HN 0.031 nan 8.360 nan 0.000 0.423 157 I N 1.832 122.406 120.570 0.007 0.000 2.500 157 I HA 0.257 4.428 4.170 0.002 0.000 0.286 157 I C 0.755 176.881 176.117 0.014 0.000 1.063 157 I CA -0.169 61.134 61.300 0.005 0.000 1.062 157 I CB 1.076 39.072 38.000 -0.007 0.000 1.223 157 I HN 0.866 nan 8.210 nan 0.000 0.435 158 G N 4.609 113.423 108.800 0.024 0.000 2.321 158 G HA2 -0.115 3.846 3.960 0.002 0.000 0.287 158 G HA3 -0.115 3.846 3.960 0.002 0.000 0.287 158 G C 1.070 175.986 174.900 0.028 0.000 1.018 158 G CA 0.934 46.050 45.100 0.027 0.000 0.855 158 G HN 1.713 nan 8.290 nan 0.000 0.507 159 G N -1.690 107.130 108.800 0.034 0.000 2.217 159 G HA2 -0.217 3.744 3.960 0.002 0.000 0.246 159 G HA3 -0.217 3.744 3.960 0.002 0.000 0.246 159 G C 0.362 175.278 174.900 0.028 0.000 0.990 159 G CA 0.252 45.373 45.100 0.035 0.000 0.627 159 G HN 1.165 nan 8.290 nan 0.000 0.522 160 I N 2.401 122.983 120.570 0.021 0.000 2.347 160 I HA 0.270 4.441 4.170 0.002 0.000 0.294 160 I C 0.739 176.868 176.117 0.020 0.000 1.090 160 I CA -0.170 61.140 61.300 0.016 0.000 1.314 160 I CB 0.230 38.236 38.000 0.009 0.000 1.423 160 I HN 0.170 nan 8.210 nan 0.000 0.503 161 K N 4.621 125.036 120.400 0.025 0.000 2.118 161 K HA 0.687 5.008 4.320 0.002 0.000 0.267 161 K C 0.069 176.691 176.600 0.038 0.000 0.991 161 K CA -0.610 55.700 56.287 0.038 0.000 0.916 161 K CB 1.462 33.990 32.500 0.046 0.000 1.041 161 K HN 0.653 nan 8.250 nan 0.000 0.455 162 A N 2.214 125.075 122.820 0.069 0.000 2.327 162 A HA 0.177 4.499 4.320 0.002 0.000 0.283 162 A C 0.333 177.943 177.584 0.044 0.000 1.127 162 A CA -0.436 51.643 52.037 0.070 0.000 0.810 162 A CB 0.489 19.573 19.000 0.141 0.000 1.066 162 A HN 0.845 nan 8.150 nan 0.000 0.492 163 K N 0.889 121.257 120.400 -0.053 0.000 2.244 163 K HA 0.097 4.418 4.320 0.002 0.000 0.200 163 K C -0.132 176.279 176.600 -0.315 0.000 1.052 163 K CA 0.524 56.732 56.287 -0.131 0.000 0.980 163 K CB 0.172 32.615 32.500 -0.094 0.000 0.838 163 K HN 0.667 nan 8.250 nan 0.000 0.481 164 N N 0.299 118.816 118.700 -0.305 0.000 2.225 164 N HA 0.223 4.964 4.740 0.002 0.000 0.298 164 N C -1.542 173.789 175.510 -0.298 0.000 1.076 164 N CA -0.507 52.294 53.050 -0.414 0.000 0.792 164 N CB 1.579 39.937 38.487 -0.214 0.000 1.498 164 N HN -0.106 nan 8.380 nan 0.000 0.474 165 Y N 0.030 120.291 120.300 -0.064 0.000 2.328 165 Y HA 0.328 4.880 4.550 0.002 0.000 0.337 165 Y C 0.305 176.159 175.900 -0.077 0.000 1.008 165 Y CA -1.078 56.941 58.100 -0.134 0.000 1.129 165 Y CB 0.909 39.283 38.460 -0.144 0.000 1.185 165 Y HN 0.306 nan 8.280 nan 0.000 0.476 166 D N 3.299 123.713 120.400 0.022 0.000 2.421 166 D HA 0.176 4.817 4.640 0.002 0.000 0.254 166 D C -0.203 176.136 176.300 0.064 0.000 1.238 166 D CA -0.369 53.685 54.000 0.089 0.000 0.919 166 D CB 0.431 41.268 40.800 0.061 0.000 1.152 166 D HN 0.378 nan 8.370 nan 0.000 0.552 167 F N 1.995 122.004 119.950 0.099 0.000 2.293 167 F HA -0.057 4.471 4.527 0.002 0.000 0.300 167 F C 2.383 178.220 175.800 0.063 0.000 1.086 167 F CA 0.618 58.658 58.000 0.067 0.000 1.375 167 F CB -0.213 38.804 39.000 0.027 0.000 1.045 167 F HN 0.423 nan 8.300 nan 0.000 0.516 168 N N -0.547 118.293 118.700 0.233 0.000 2.244 168 N HA -0.233 4.508 4.740 0.002 0.000 0.183 168 N C 2.107 177.691 175.510 0.124 0.000 1.016 168 N CA 0.883 54.021 53.050 0.146 0.000 0.866 168 N CB -0.277 38.280 38.487 0.116 0.000 0.980 168 N HN 0.354 nan 8.380 nan 0.000 0.430 169 H N 0.671 119.776 119.070 0.058 0.000 2.403 169 H HA 0.081 4.638 4.556 0.002 0.000 0.298 169 H C 1.750 177.106 175.328 0.047 0.000 1.059 169 H CA 1.308 57.382 56.048 0.042 0.000 1.363 169 H CB 0.053 29.832 29.762 0.027 0.000 1.410 169 H HN 0.293 nan 8.280 nan 0.000 0.528 170 A N 1.516 124.453 122.820 0.196 0.000 1.940 170 A HA -0.106 4.215 4.320 0.002 0.000 0.219 170 A C 2.806 180.471 177.584 0.134 0.000 1.176 170 A CA 1.109 53.242 52.037 0.160 0.000 0.631 170 A CB -0.897 18.131 19.000 0.047 0.000 0.814 170 A HN 0.440 nan 8.150 nan 0.000 0.446 171 L N -0.283 120.978 121.223 0.064 0.000 2.079 171 L HA -0.182 4.159 4.340 0.002 0.000 0.210 171 L C 2.589 179.490 176.870 0.053 0.000 1.081 171 L CA 1.827 56.685 54.840 0.029 0.000 0.752 171 L CB -0.294 41.767 42.059 0.003 0.000 0.896 171 L HN 0.522 nan 8.230 nan 0.000 0.433 172 K N -0.219 120.170 120.400 -0.019 0.000 2.374 172 K HA 0.046 4.368 4.320 0.002 0.000 0.196 172 K C 0.659 177.215 176.600 -0.073 0.000 1.023 172 K CA 0.082 56.339 56.287 -0.050 0.000 1.103 172 K CB 0.186 32.625 32.500 -0.102 0.000 0.848 172 K HN 0.034 nan 8.250 nan 0.000 0.528 173 S N 1.444 117.110 115.700 -0.056 0.000 2.549 173 S HA 0.087 4.558 4.470 0.002 0.000 0.279 173 S C 0.456 175.028 174.600 -0.046 0.000 1.321 173 S CA -0.206 57.970 58.200 -0.040 0.000 1.054 173 S CB 0.954 64.197 63.200 0.073 0.000 0.899 173 S HN 0.270 nan 8.310 nan 0.000 0.497 174 E N 3.130 123.277 120.200 -0.090 0.000 2.160 174 E HA -0.095 4.256 4.350 0.002 0.000 0.195 174 E C 1.114 177.504 176.600 -0.350 0.000 0.991 174 E CA 1.568 57.869 56.400 -0.166 0.000 0.810 174 E CB -0.242 29.399 29.700 -0.098 0.000 0.742 174 E HN 0.814 nan 8.360 nan 0.000 0.466 175 I N -4.144 116.256 120.570 -0.283 0.000 3.707 175 I HA 0.301 4.472 4.170 0.002 0.000 0.330 175 I C -0.498 175.486 176.117 -0.222 0.000 1.572 175 I CA -0.501 60.584 61.300 -0.358 0.000 1.104 175 I CB -0.356 37.544 38.000 -0.167 0.000 1.240 175 I HN -0.068 nan 8.210 nan 0.000 0.475 176 F N 0.968 120.905 119.950 -0.023 0.000 3.097 176 F HA -0.297 4.232 4.527 0.002 0.000 0.278 176 F C 1.225 177.017 175.800 -0.014 0.000 0.917 176 F CA 0.059 58.045 58.000 -0.024 0.000 0.962 176 F CB -1.368 37.607 39.000 -0.041 0.000 0.964 176 F HN 0.512 nan 8.300 nan 0.000 0.668 177 A N 0.789 123.703 122.820 0.158 0.000 2.520 177 A HA 0.406 4.727 4.320 0.002 0.000 0.245 177 A C 0.877 178.530 177.584 0.116 0.000 1.072 177 A CA -0.165 51.937 52.037 0.108 0.000 0.761 177 A CB 0.471 19.528 19.000 0.095 0.000 1.004 177 A HN 0.516 nan 8.150 nan 0.000 0.499 178 L N 0.876 122.101 121.223 0.003 0.000 2.446 178 L HA 0.108 4.449 4.340 0.002 0.000 0.219 178 L C 0.363 177.195 176.870 -0.063 0.000 1.116 178 L CA 0.469 55.270 54.840 -0.065 0.000 0.844 178 L CB 0.235 42.187 42.059 -0.179 0.000 0.970 178 L HN 0.680 nan 8.230 nan 0.000 0.457 179 D N 0.066 120.423 120.400 -0.072 0.000 2.462 179 D HA 0.044 4.685 4.640 0.002 0.000 0.245 179 D C 0.849 177.027 176.300 -0.204 0.000 1.122 179 D CA -0.184 53.739 54.000 -0.129 0.000 0.864 179 D CB 1.359 42.125 40.800 -0.056 0.000 1.098 179 D HN 0.296 nan 8.370 nan 0.000 0.541 180 E N 2.164 122.120 120.200 -0.408 0.000 2.204 180 E HA -0.183 4.168 4.350 0.002 0.000 0.195 180 E C 0.515 177.033 176.600 -0.137 0.000 0.990 180 E CA 1.068 57.240 56.400 -0.380 0.000 0.821 180 E CB 0.025 29.417 29.700 -0.513 0.000 0.750 180 E HN 0.492 nan 8.360 nan 0.000 0.477 181 E N 0.088 120.219 120.200 -0.115 0.000 2.482 181 E HA -0.049 4.302 4.350 0.002 0.000 0.196 181 E C 1.357 177.932 176.600 -0.042 0.000 1.047 181 E CA 0.300 56.662 56.400 -0.063 0.000 0.869 181 E CB 0.236 29.900 29.700 -0.060 0.000 0.836 181 E HN 0.308 nan 8.360 nan 0.000 0.520 182 Q N -0.420 119.354 119.800 -0.042 0.000 2.211 182 Q HA 0.040 4.381 4.340 0.002 0.000 0.242 182 Q C 1.375 177.368 176.000 -0.012 0.000 0.825 182 Q CA 0.076 55.866 55.803 -0.022 0.000 0.951 182 Q CB 0.699 29.427 28.738 -0.016 0.000 1.130 182 Q HN 0.293 nan 8.270 nan 0.000 0.496 183 E N 1.500 121.694 120.200 -0.011 0.000 2.070 183 E HA -0.228 4.123 4.350 0.002 0.000 0.197 183 E C 1.281 177.886 176.600 0.009 0.000 1.004 183 E CA 1.227 57.634 56.400 0.012 0.000 0.805 183 E CB 0.411 30.140 29.700 0.049 0.000 0.744 183 E HN 0.155 nan 8.360 nan 0.000 0.451 184 E N -0.099 120.105 120.200 0.007 0.000 2.110 184 E HA -0.165 4.186 4.350 0.002 0.000 0.193 184 E C 1.931 178.530 176.600 -0.002 0.000 0.988 184 E CA 1.018 57.420 56.400 0.003 0.000 0.804 184 E CB -0.267 29.436 29.700 0.004 0.000 0.745 184 E HN 0.383 nan 8.360 nan 0.000 0.458 185 A N 1.028 123.846 122.820 -0.003 0.000 1.930 185 A HA -0.197 4.124 4.320 0.002 0.000 0.217 185 A C 2.112 179.694 177.584 -0.003 0.000 1.175 185 A CA 1.312 53.347 52.037 -0.003 0.000 0.627 185 A CB -0.388 18.610 19.000 -0.003 0.000 0.815 185 A HN 0.197 nan 8.150 nan 0.000 0.443 186 Q N -0.389 119.409 119.800 -0.003 0.000 2.123 186 Q HA -0.105 4.236 4.340 0.002 0.000 0.199 186 Q C 1.967 177.960 176.000 -0.011 0.000 0.966 186 Q CA 1.451 57.251 55.803 -0.005 0.000 0.845 186 Q CB -0.117 28.619 28.738 -0.004 0.000 0.907 186 Q HN 0.618 nan 8.270 nan 0.000 0.439 187 K N -0.294 120.099 120.400 -0.012 0.000 2.148 187 K HA -0.065 4.256 4.320 0.002 0.000 0.204 187 K C 2.082 178.674 176.600 -0.014 0.000 1.050 187 K CA 1.390 57.667 56.287 -0.017 0.000 0.942 187 K CB -0.002 32.489 32.500 -0.015 0.000 0.724 187 K HN 0.123 nan 8.250 nan 0.000 0.446 188 T N 1.144 115.692 114.554 -0.010 0.000 2.788 188 T HA -0.127 4.225 4.350 0.002 0.000 0.268 188 T C 1.967 176.662 174.700 -0.009 0.000 1.044 188 T CA 1.295 63.389 62.100 -0.009 0.000 1.139 188 T CB -0.175 68.688 68.868 -0.007 0.000 0.867 188 T HN 0.314 nan 8.240 nan 0.000 0.454 189 A N 1.228 124.044 122.820 -0.006 0.000 1.902 189 A HA -0.026 4.295 4.320 0.002 0.000 0.217 189 A C 2.270 179.851 177.584 -0.004 0.000 1.181 189 A CA 1.196 53.231 52.037 -0.003 0.000 0.623 189 A CB -0.746 18.254 19.000 0.001 0.000 0.818 189 A HN 0.521 nan 8.150 nan 0.000 0.443 190 I N -0.749 119.816 120.570 -0.008 0.000 2.179 190 I HA -0.326 3.845 4.170 0.002 0.000 0.242 190 I C 2.803 178.916 176.117 -0.006 0.000 1.088 190 I CA 1.685 62.980 61.300 -0.007 0.000 1.357 190 I CB -0.513 37.476 38.000 -0.019 0.000 1.051 190 I HN 0.428 nan 8.210 nan 0.000 0.409 191 Q N 0.551 120.344 119.800 -0.012 0.000 2.096 191 Q HA -0.202 4.139 4.340 0.002 0.000 0.204 191 Q C 2.017 178.004 176.000 -0.021 0.000 0.982 191 Q CA 1.532 57.326 55.803 -0.015 0.000 0.850 191 Q CB -0.155 28.573 28.738 -0.016 0.000 0.901 191 Q HN 0.468 nan 8.270 nan 0.000 0.422 192 N N 0.196 118.885 118.700 -0.018 0.000 2.223 192 N HA -0.121 4.620 4.740 0.002 0.000 0.185 192 N C 1.529 177.025 175.510 -0.024 0.000 1.016 192 N CA 1.257 54.292 53.050 -0.023 0.000 0.863 192 N CB -0.266 38.212 38.487 -0.015 0.000 0.983 192 N HN 0.263 nan 8.380 nan 0.000 0.429 193 A N 1.251 124.067 122.820 -0.007 0.000 1.873 193 A HA -0.044 4.277 4.320 0.002 0.000 0.215 193 A C 2.317 179.906 177.584 0.009 0.000 1.186 193 A CA 0.856 52.900 52.037 0.011 0.000 0.616 193 A CB -0.611 18.405 19.000 0.027 0.000 0.823 193 A HN 0.194 nan 8.150 nan 0.000 0.442 194 I N -0.301 120.270 120.570 0.002 0.000 2.226 194 I HA -0.263 3.908 4.170 0.002 0.000 0.245 194 I C 2.568 178.618 176.117 -0.112 0.000 1.100 194 I CA 1.778 63.078 61.300 0.001 0.000 1.374 194 I CB -0.290 37.715 38.000 0.009 0.000 1.057 194 I HN 0.397 nan 8.210 nan 0.000 0.413 195 K N 1.308 121.631 120.400 -0.128 0.000 2.032 195 K HA -0.200 4.121 4.320 0.002 0.000 0.209 195 K C 1.385 177.779 176.600 -0.344 0.000 1.048 195 K CA 1.697 57.859 56.287 -0.207 0.000 0.927 195 K CB -0.130 32.299 32.500 -0.117 0.000 0.712 195 K HN 0.338 nan 8.250 nan 0.000 0.441 196 N N 0.696 119.274 118.700 -0.203 0.000 2.383 196 N HA -0.058 4.683 4.740 0.002 0.000 0.192 196 N C -0.618 174.853 175.510 -0.064 0.000 1.141 196 N CA 0.349 53.311 53.050 -0.147 0.000 0.851 196 N CB -0.014 38.445 38.487 -0.047 0.000 0.976 196 N HN 0.286 nan 8.380 nan 0.000 0.465 197 H N -0.392 118.693 119.070 0.025 0.000 2.770 197 H HA -0.162 4.395 4.556 0.002 0.000 0.309 197 H C -0.338 175.051 175.328 0.102 0.000 1.206 197 H CA 0.800 56.893 56.048 0.074 0.000 1.147 197 H CB -1.329 28.426 29.762 -0.012 0.000 1.422 197 H HN 0.368 nan 8.280 nan 0.000 0.420 198 D N -0.554 119.939 120.400 0.156 0.000 2.727 198 D HA 0.609 5.250 4.640 0.002 0.000 0.264 198 D C 0.179 176.546 176.300 0.111 0.000 1.101 198 D CA 0.254 54.327 54.000 0.122 0.000 1.122 198 D CB 1.971 42.814 40.800 0.071 0.000 1.390 198 D HN 0.250 nan 8.370 nan 0.000 0.606 199 S N -0.695 115.056 115.700 0.085 0.000 2.661 199 S HA 0.836 5.307 4.470 0.002 0.000 0.285 199 S C -0.360 174.271 174.600 0.052 0.000 1.138 199 S CA -0.786 57.458 58.200 0.073 0.000 0.855 199 S CB 1.524 64.770 63.200 0.078 0.000 1.136 199 S HN 0.487 nan 8.310 nan 0.000 0.484 200 I N -2.124 118.473 120.570 0.045 0.000 2.994 200 I HA 0.884 5.056 4.170 0.002 0.000 0.306 200 I C 0.206 176.352 176.117 0.047 0.000 1.195 200 I CA -1.277 60.047 61.300 0.040 0.000 1.001 200 I CB 1.529 39.547 38.000 0.029 0.000 1.244 200 I HN 0.845 nan 8.210 nan 0.000 0.437 201 G N 0.879 109.715 108.800 0.060 0.000 2.543 201 G HA2 0.766 4.727 3.960 0.002 0.000 0.290 201 G HA3 0.766 4.727 3.960 0.002 0.000 0.290 201 G C -0.409 174.538 174.900 0.078 0.000 1.310 201 G CA -0.377 44.777 45.100 0.090 0.000 1.025 201 G HN 1.220 nan 8.290 nan 0.000 0.502 202 G N -2.804 106.068 108.800 0.120 0.000 2.559 202 G HA2 0.546 4.507 3.960 0.002 0.000 0.291 202 G HA3 0.546 4.507 3.960 0.002 0.000 0.291 202 G C -2.027 172.943 174.900 0.117 0.000 1.424 202 G CA -0.356 44.790 45.100 0.077 0.000 0.786 202 G HN 1.052 nan 8.290 nan 0.000 0.485 203 V N 0.098 120.025 119.914 0.022 0.000 2.577 203 V HA 0.779 4.900 4.120 0.002 0.000 0.303 203 V C 0.275 176.358 176.094 -0.019 0.000 1.042 203 V CA -0.473 61.784 62.300 -0.073 0.000 0.872 203 V CB 1.271 32.916 31.823 -0.297 0.000 0.998 203 V HN 1.442 nan 8.190 nan 0.000 0.423 204 A N 4.460 127.319 122.820 0.066 0.000 2.324 204 A HA 0.899 5.220 4.320 0.002 0.000 0.330 204 A C -1.045 176.537 177.584 -0.005 0.000 1.165 204 A CA -0.540 51.531 52.037 0.058 0.000 0.813 204 A CB 1.314 20.425 19.000 0.185 0.000 1.197 204 A HN 0.889 nan 8.150 nan 0.000 0.484 205 L N 3.192 124.383 121.223 -0.053 0.000 2.287 205 L HA 0.715 5.056 4.340 0.002 0.000 0.287 205 L C -1.281 175.623 176.870 0.058 0.000 1.022 205 L CA -0.242 54.561 54.840 -0.062 0.000 0.814 205 L CB 0.771 42.687 42.059 -0.238 0.000 1.217 205 L HN 0.521 nan 8.230 nan 0.000 0.420 206 I N 5.398 126.005 120.570 0.062 0.000 2.493 206 I HA 0.657 4.828 4.170 0.002 0.000 0.298 206 I C -0.161 175.977 176.117 0.034 0.000 0.998 206 I CA -0.295 61.047 61.300 0.070 0.000 1.137 206 I CB 1.627 39.651 38.000 0.041 0.000 1.310 206 I HN 0.608 nan 8.210 nan 0.000 0.445 207 R N 4.112 124.596 120.500 -0.027 0.000 2.698 207 R HA 0.928 5.270 4.340 0.002 0.000 0.275 207 R C -2.046 174.165 176.300 -0.149 0.000 1.001 207 R CA -0.772 55.260 56.100 -0.114 0.000 0.896 207 R CB 2.234 32.390 30.300 -0.241 0.000 1.218 207 R HN 0.746 nan 8.270 nan 0.000 0.462 208 A N 3.716 126.464 122.820 -0.121 0.000 2.371 208 A HA 0.767 5.088 4.320 0.002 0.000 0.311 208 A C -1.012 176.506 177.584 -0.109 0.000 1.068 208 A CA -0.871 51.102 52.037 -0.107 0.000 0.744 208 A CB 1.297 20.257 19.000 -0.067 0.000 1.239 208 A HN 0.913 nan 8.150 nan 0.000 0.435 209 R N 0.125 120.560 120.500 -0.108 0.000 2.781 209 R HA 0.762 5.103 4.340 0.002 0.000 0.269 209 R C -0.914 175.345 176.300 -0.068 0.000 1.025 209 R CA -0.547 55.499 56.100 -0.090 0.000 0.914 209 R CB 1.344 31.576 30.300 -0.114 0.000 1.236 209 R HN 0.582 nan 8.270 nan 0.000 0.465 210 S N 0.297 115.967 115.700 -0.050 0.000 2.508 210 S HA 0.392 4.863 4.470 0.002 0.000 0.284 210 S C 0.586 175.166 174.600 -0.035 0.000 1.192 210 S CA -0.923 57.255 58.200 -0.037 0.000 1.070 210 S CB 0.616 63.802 63.200 -0.023 0.000 1.004 210 S HN 0.622 nan 8.310 nan 0.000 0.493 211 I N 3.129 123.679 120.570 -0.033 0.000 3.956 211 I HA 0.114 4.285 4.170 0.002 0.000 0.333 211 I C 0.666 176.772 176.117 -0.019 0.000 1.302 211 I CA -0.062 61.221 61.300 -0.028 0.000 1.122 211 I CB 0.081 38.062 38.000 -0.032 0.000 1.013 211 I HN 0.448 nan 8.210 nan 0.000 0.405 212 K N 1.086 121.475 120.400 -0.017 0.000 2.286 212 K HA 0.011 4.332 4.320 0.002 0.000 0.256 212 K C 1.558 178.153 176.600 -0.008 0.000 0.999 212 K CA 0.452 56.732 56.287 -0.012 0.000 0.908 212 K CB 0.423 32.917 32.500 -0.011 0.000 0.981 212 K HN 0.145 nan 8.250 nan 0.000 0.500 213 T N -1.769 112.782 114.554 -0.005 0.000 2.881 213 T HA -0.170 4.181 4.350 0.002 0.000 0.270 213 T C 1.202 175.902 174.700 0.001 0.000 1.068 213 T CA 1.451 63.550 62.100 -0.002 0.000 1.131 213 T CB -0.238 68.630 68.868 -0.001 0.000 0.871 213 T HN 0.586 nan 8.240 nan 0.000 0.479 214 N N 1.205 119.906 118.700 0.002 0.000 2.494 214 N HA -0.074 4.667 4.740 0.002 0.000 0.182 214 N C 0.656 176.172 175.510 0.009 0.000 1.076 214 N CA 0.454 53.508 53.050 0.007 0.000 0.908 214 N CB -0.422 38.071 38.487 0.010 0.000 0.967 214 N HN 0.362 nan 8.380 nan 0.000 0.449 215 Q N -1.887 117.914 119.800 0.003 0.000 2.465 215 Q HA -0.143 4.199 4.340 0.002 0.000 0.248 215 Q C -0.986 175.016 176.000 0.005 0.000 0.819 215 Q CA 1.056 56.860 55.803 0.001 0.000 1.219 215 Q CB -1.796 26.945 28.738 0.006 0.000 1.472 215 Q HN 0.528 nan 8.270 nan 0.000 0.630 216 K N 0.521 120.926 120.400 0.009 0.000 2.270 216 K HA 0.587 4.908 4.320 0.002 0.000 0.255 216 K C 0.603 177.206 176.600 0.005 0.000 0.936 216 K CA -0.713 55.583 56.287 0.015 0.000 0.809 216 K CB 1.570 34.092 32.500 0.036 0.000 1.131 216 K HN 0.024 nan 8.250 nan 0.000 0.427 217 L N 2.890 124.112 121.223 -0.002 0.000 2.472 217 L HA 0.252 4.593 4.340 0.002 0.000 0.260 217 L C -1.852 175.020 176.870 0.002 0.000 1.209 217 L CA -1.767 53.067 54.840 -0.009 0.000 0.817 217 L CB 0.079 42.125 42.059 -0.020 0.000 1.106 217 L HN 0.271 nan 8.230 nan 0.000 0.479 218 P HA 0.084 nan 4.420 nan 0.000 0.267 218 P C -0.898 176.414 177.300 0.019 0.000 1.200 218 P CA 0.268 63.372 63.100 0.006 0.000 0.772 218 P CB 0.376 32.072 31.700 -0.006 0.000 0.855 219 I N 1.868 122.460 120.570 0.036 0.000 2.321 219 I HA 0.456 4.627 4.170 0.002 0.000 0.291 219 I C 1.189 177.336 176.117 0.050 0.000 0.998 219 I CA 0.158 61.486 61.300 0.047 0.000 1.227 219 I CB 0.787 38.829 38.000 0.069 0.000 1.368 219 I HN 0.658 nan 8.210 nan 0.000 0.466 220 G N 5.332 114.156 108.800 0.040 0.000 2.164 220 G HA2 -0.147 3.814 3.960 0.002 0.000 0.154 220 G HA3 -0.147 3.814 3.960 0.002 0.000 0.154 220 G C -0.082 174.839 174.900 0.035 0.000 1.014 220 G CA -0.786 44.339 45.100 0.042 0.000 0.683 220 G HN 0.438 nan 8.290 nan 0.000 0.500 221 L N 0.804 122.041 121.223 0.024 0.000 2.416 221 L HA 0.557 4.898 4.340 0.002 0.000 0.272 221 L C 1.060 177.940 176.870 0.018 0.000 1.161 221 L CA 0.830 55.682 54.840 0.020 0.000 0.845 221 L CB 1.012 43.078 42.059 0.010 0.000 1.119 221 L HN 0.949 nan 8.230 nan 0.000 0.464 222 G N 2.422 111.235 108.800 0.022 0.000 2.653 222 G HA2 0.012 3.973 3.960 0.002 0.000 0.656 222 G HA3 0.012 3.973 3.960 0.002 0.000 0.656 222 G C -1.539 173.374 174.900 0.022 0.000 1.419 222 G CA -0.928 44.184 45.100 0.020 0.000 0.862 222 G HN 0.320 nan 8.290 nan 0.000 0.639 223 Q N 0.784 120.600 119.800 0.026 0.000 2.333 223 Q HA 0.651 4.992 4.340 0.002 0.000 0.265 223 Q C 1.055 177.064 176.000 0.016 0.000 0.989 223 Q CA 0.421 56.241 55.803 0.028 0.000 0.842 223 Q CB 1.380 30.144 28.738 0.044 0.000 1.262 223 Q HN 2.274 nan 8.270 nan 0.000 0.451 224 G N 1.826 110.629 108.800 0.005 0.000 2.566 224 G HA2 -0.318 3.643 3.960 0.002 0.000 0.308 224 G HA3 -0.318 3.643 3.960 0.002 0.000 0.308 224 G C 0.709 175.565 174.900 -0.074 0.000 1.317 224 G CA 0.287 45.375 45.100 -0.019 0.000 0.930 224 G HN 0.617 nan 8.290 nan 0.000 0.547 225 L N -1.686 119.443 121.223 -0.158 0.000 2.209 225 L HA 0.123 4.464 4.340 0.002 0.000 0.207 225 L C 2.136 178.687 176.870 -0.531 0.000 1.094 225 L CA 1.068 55.680 54.840 -0.381 0.000 0.790 225 L CB -0.128 41.586 42.059 -0.575 0.000 0.932 225 L HN 0.525 nan 8.230 nan 0.000 0.447 226 Y N -0.863 119.446 120.300 0.015 0.000 2.555 226 Y HA 0.388 4.939 4.550 0.002 0.000 0.259 226 Y C 1.051 176.961 175.900 0.018 0.000 1.179 226 Y CA -0.322 57.786 58.100 0.014 0.000 1.230 226 Y CB 0.364 38.832 38.460 0.013 0.000 1.146 226 Y HN 0.001 nan 8.280 nan 0.000 0.526 227 A N -0.051 122.828 122.820 0.099 0.000 2.806 227 A HA 0.297 4.618 4.320 0.002 0.000 0.266 227 A C 0.129 177.738 177.584 0.041 0.000 0.926 227 A CA -0.637 51.447 52.037 0.078 0.000 1.068 227 A CB -0.138 18.910 19.000 0.080 0.000 1.189 227 A HN 0.058 nan 8.150 nan 0.000 0.481 228 K N -0.215 120.197 120.400 0.021 0.000 2.380 228 K HA 0.129 4.450 4.320 0.002 0.000 0.267 228 K C 1.152 177.762 176.600 0.017 0.000 0.990 228 K CA -0.385 55.905 56.287 0.005 0.000 0.946 228 K CB 0.837 33.330 32.500 -0.013 0.000 0.937 228 K HN 0.309 nan 8.250 nan 0.000 0.491 229 L N 2.943 124.173 121.223 0.012 0.000 2.017 229 L HA -0.225 4.117 4.340 0.002 0.000 0.208 229 L C 1.653 178.531 176.870 0.012 0.000 1.073 229 L CA 2.095 56.943 54.840 0.013 0.000 0.745 229 L CB -0.599 41.464 42.059 0.007 0.000 0.894 229 L HN 0.815 nan 8.230 nan 0.000 0.432 230 D N -0.314 120.091 120.400 0.008 0.000 2.144 230 D HA -0.143 4.498 4.640 0.002 0.000 0.200 230 D C 1.999 178.308 176.300 0.015 0.000 0.978 230 D CA 1.305 55.311 54.000 0.010 0.000 0.833 230 D CB -0.752 40.053 40.800 0.008 0.000 0.961 230 D HN 0.420 nan 8.370 nan 0.000 0.470 231 A N 1.051 123.882 122.820 0.018 0.000 1.877 231 A HA -0.178 4.143 4.320 0.002 0.000 0.216 231 A C 2.162 179.764 177.584 0.030 0.000 1.186 231 A CA 1.532 53.586 52.037 0.027 0.000 0.620 231 A CB -0.356 18.667 19.000 0.038 0.000 0.822 231 A HN -0.002 nan 8.150 nan 0.000 0.443 232 K N -0.282 120.137 120.400 0.032 0.000 2.155 232 K HA 0.058 4.379 4.320 0.002 0.000 0.203 232 K C 1.811 178.428 176.600 0.028 0.000 1.052 232 K CA 0.968 57.276 56.287 0.034 0.000 0.948 232 K CB -0.538 31.985 32.500 0.039 0.000 0.728 232 K HN 0.620 nan 8.250 nan 0.000 0.448 233 I N 0.881 121.464 120.570 0.022 0.000 2.202 233 I HA -0.258 3.913 4.170 0.002 0.000 0.242 233 I C 2.354 178.480 176.117 0.014 0.000 1.091 233 I CA 1.148 62.458 61.300 0.018 0.000 1.368 233 I CB -0.335 37.673 38.000 0.013 0.000 1.058 233 I HN 0.030 nan 8.210 nan 0.000 0.410 234 A N 0.091 122.919 122.820 0.012 0.000 1.933 234 A HA -0.266 4.055 4.320 0.002 0.000 0.218 234 A C 2.327 179.914 177.584 0.005 0.000 1.175 234 A CA 1.849 53.889 52.037 0.006 0.000 0.628 234 A CB -0.635 18.369 19.000 0.006 0.000 0.814 234 A HN 0.502 nan 8.150 nan 0.000 0.444 235 E N -0.054 120.155 120.200 0.014 0.000 2.077 235 E HA -0.155 4.196 4.350 0.002 0.000 0.193 235 E C 2.140 178.751 176.600 0.017 0.000 0.989 235 E CA 1.125 57.535 56.400 0.017 0.000 0.800 235 E CB -0.224 29.492 29.700 0.026 0.000 0.746 235 E HN 0.534 nan 8.360 nan 0.000 0.452 236 A N 0.897 123.730 122.820 0.022 0.000 1.872 236 A HA -0.140 4.182 4.320 0.002 0.000 0.214 236 A C 2.162 179.758 177.584 0.019 0.000 1.187 236 A CA 1.405 53.458 52.037 0.027 0.000 0.614 236 A CB -0.315 18.705 19.000 0.034 0.000 0.826 236 A HN 0.233 nan 8.150 nan 0.000 0.442 237 M N -1.592 118.011 119.600 0.006 0.000 2.067 237 M HA -0.075 4.406 4.480 0.002 0.000 0.260 237 M C 2.270 178.540 176.300 -0.050 0.000 1.069 237 M CA 1.759 57.049 55.300 -0.017 0.000 1.117 237 M CB -1.300 31.285 32.600 -0.024 0.000 1.334 237 M HN 0.475 nan 8.290 nan 0.000 0.407 238 M N 0.634 120.207 119.600 -0.044 0.000 2.358 238 M HA -0.014 4.467 4.480 0.002 0.000 0.264 238 M C 1.746 178.025 176.300 -0.036 0.000 1.064 238 M CA 1.362 56.628 55.300 -0.056 0.000 1.093 238 M CB -0.874 31.703 32.600 -0.038 0.000 1.401 238 M HN 0.272 nan 8.290 nan 0.000 0.440 239 G N -0.362 108.432 108.800 -0.010 0.000 2.744 239 G HA2 0.056 4.017 3.960 0.002 0.000 0.211 239 G HA3 0.056 4.017 3.960 0.002 0.000 0.211 239 G C 0.496 175.411 174.900 0.024 0.000 1.143 239 G CA -0.254 44.852 45.100 0.010 0.000 0.788 239 G HN 0.383 nan 8.290 nan 0.000 0.534 240 L N 1.386 122.616 121.223 0.013 0.000 2.319 240 L HA 0.188 4.529 4.340 0.002 0.000 0.280 240 L C 0.138 177.034 176.870 0.042 0.000 1.099 240 L CA -0.536 54.333 54.840 0.048 0.000 0.828 240 L CB 0.700 42.794 42.059 0.060 0.000 1.150 240 L HN 0.099 nan 8.230 nan 0.000 0.442 241 N N 2.388 121.140 118.700 0.086 0.000 2.412 241 N HA 0.168 4.909 4.740 0.002 0.000 0.258 241 N C 0.888 176.468 175.510 0.115 0.000 1.236 241 N CA 1.349 54.450 53.050 0.084 0.000 0.882 241 N CB 0.465 39.018 38.487 0.109 0.000 1.066 241 N HN 0.861 nan 8.380 nan 0.000 0.465 242 G N 1.149 109.990 108.800 0.069 0.000 2.259 242 G HA2 -0.246 3.715 3.960 0.002 0.000 0.217 242 G HA3 -0.246 3.715 3.960 0.002 0.000 0.217 242 G C -0.101 174.788 174.900 -0.019 0.000 1.001 242 G CA -0.084 45.090 45.100 0.122 0.000 0.627 242 G HN 0.533 nan 8.290 nan 0.000 0.501 243 V N 2.002 121.802 119.914 -0.188 0.000 2.530 243 V HA 0.535 4.656 4.120 0.002 0.000 0.282 243 V C 0.880 176.877 176.094 -0.162 0.000 1.048 243 V CA 0.173 62.263 62.300 -0.351 0.000 0.997 243 V CB 1.615 33.192 31.823 -0.409 0.000 0.987 243 V HN 0.219 nan 8.190 nan 0.000 0.477 244 K N 2.711 123.035 120.400 -0.126 0.000 2.438 244 K HA 0.562 4.884 4.320 0.002 0.000 0.206 244 K C 0.051 176.602 176.600 -0.081 0.000 1.081 244 K CA 0.319 56.560 56.287 -0.077 0.000 1.053 244 K CB 1.595 34.067 32.500 -0.047 0.000 0.908 244 K HN 0.724 nan 8.250 nan 0.000 0.556 245 A N 0.401 123.171 122.820 -0.082 0.000 2.566 245 A HA 0.635 4.957 4.320 0.002 0.000 0.297 245 A C -1.394 176.181 177.584 -0.015 0.000 1.059 245 A CA -0.564 51.422 52.037 -0.086 0.000 0.691 245 A CB 1.572 20.440 19.000 -0.219 0.000 1.282 245 A HN -0.133 nan 8.150 nan 0.000 0.401 246 V N 1.594 121.500 119.914 -0.014 0.000 2.638 246 V HA 0.575 4.697 4.120 0.002 0.000 0.306 246 V C -0.420 175.694 176.094 0.033 0.000 1.052 246 V CA -0.462 61.851 62.300 0.021 0.000 0.885 246 V CB 1.842 33.661 31.823 -0.007 0.000 0.999 246 V HN 0.954 nan 8.190 nan 0.000 0.424 247 E N 4.204 124.445 120.200 0.068 0.000 2.238 247 E HA 0.624 4.975 4.350 0.002 0.000 0.267 247 E C -1.466 175.165 176.600 0.052 0.000 0.887 247 E CA -0.836 55.603 56.400 0.065 0.000 0.769 247 E CB 2.754 32.519 29.700 0.109 0.000 1.187 247 E HN 0.369 nan 8.360 nan 0.000 0.416 248 I N 2.232 122.830 120.570 0.046 0.000 2.433 248 I HA 0.330 4.501 4.170 0.002 0.000 0.292 248 I C 1.068 177.217 176.117 0.053 0.000 1.001 248 I CA 0.078 61.401 61.300 0.039 0.000 1.119 248 I CB 0.611 38.629 38.000 0.029 0.000 1.289 248 I HN 0.869 nan 8.210 nan 0.000 0.438 249 G N 6.644 115.468 108.800 0.040 0.000 2.611 249 G HA2 -0.409 3.552 3.960 0.002 0.000 0.301 249 G HA3 -0.409 3.552 3.960 0.002 0.000 0.301 249 G C 0.978 175.921 174.900 0.071 0.000 1.233 249 G CA 0.849 45.973 45.100 0.041 0.000 0.993 249 G HN 0.631 nan 8.290 nan 0.000 0.553 250 K N 2.191 122.649 120.400 0.095 0.000 2.360 250 K HA 0.181 4.502 4.320 0.002 0.000 0.201 250 K C 2.197 178.874 176.600 0.129 0.000 1.046 250 K CA 2.299 58.662 56.287 0.127 0.000 0.940 250 K CB -1.062 31.559 32.500 0.203 0.000 0.748 250 K HN 2.098 nan 8.250 nan 0.000 0.465 251 G N -0.213 108.657 108.800 0.116 0.000 2.672 251 G HA2 -0.434 3.527 3.960 0.002 0.000 0.324 251 G HA3 -0.434 3.527 3.960 0.002 0.000 0.324 251 G C 1.064 176.001 174.900 0.062 0.000 1.286 251 G CA 1.841 46.991 45.100 0.083 0.000 1.004 251 G HN 0.639 nan 8.290 nan 0.000 0.548 252 V N -1.601 118.341 119.914 0.046 0.000 2.867 252 V HA 0.029 4.150 4.120 0.002 0.000 0.260 252 V C 2.178 178.292 176.094 0.034 0.000 1.099 252 V CA 2.946 65.258 62.300 0.020 0.000 1.122 252 V CB -0.571 31.248 31.823 -0.005 0.000 0.708 252 V HN 0.694 nan 8.190 nan 0.000 0.490 253 E N 0.987 121.225 120.200 0.063 0.000 2.358 253 E HA -0.059 4.292 4.350 0.002 0.000 0.195 253 E C 2.351 179.002 176.600 0.085 0.000 1.010 253 E CA 1.021 57.464 56.400 0.071 0.000 0.856 253 E CB -0.076 29.675 29.700 0.084 0.000 0.795 253 E HN 0.726 nan 8.360 nan 0.000 0.504 254 S N 1.166 116.926 115.700 0.100 0.000 2.383 254 S HA -0.157 4.314 4.470 0.002 0.000 0.229 254 S C 2.155 176.740 174.600 -0.025 0.000 1.030 254 S CA 1.459 59.711 58.200 0.086 0.000 1.002 254 S CB -0.204 63.014 63.200 0.029 0.000 0.829 254 S HN 0.341 nan 8.310 nan 0.000 0.467 255 S N 1.363 117.049 115.700 -0.023 0.000 2.515 255 S HA 0.135 4.606 4.470 0.002 0.000 0.231 255 S C 1.374 175.964 174.600 -0.016 0.000 0.987 255 S CA 0.458 58.635 58.200 -0.038 0.000 0.936 255 S CB -0.488 62.693 63.200 -0.032 0.000 0.766 255 S HN 0.460 nan 8.310 nan 0.000 0.528 256 L N -0.185 121.043 121.223 0.009 0.000 2.585 256 L HA 0.368 4.710 4.340 0.002 0.000 0.226 256 L C -0.198 176.688 176.870 0.027 0.000 1.113 256 L CA -0.206 54.644 54.840 0.017 0.000 0.876 256 L CB -0.146 41.928 42.059 0.026 0.000 1.072 256 L HN 0.208 nan 8.230 nan 0.000 0.468 257 L N -0.081 121.165 121.223 0.039 0.000 2.375 257 L HA 0.337 4.678 4.340 0.002 0.000 0.268 257 L C 0.373 177.269 176.870 0.043 0.000 1.058 257 L CA -0.112 54.766 54.840 0.064 0.000 0.803 257 L CB 0.796 42.940 42.059 0.142 0.000 1.212 257 L HN -0.056 nan 8.230 nan 0.000 0.451 258 K N 0.199 120.633 120.400 0.057 0.000 2.087 258 K HA 0.354 4.675 4.320 0.002 0.000 0.255 258 K C 1.039 177.683 176.600 0.072 0.000 0.988 258 K CA 0.016 56.330 56.287 0.044 0.000 0.915 258 K CB 0.865 33.389 32.500 0.039 0.000 1.043 258 K HN 0.748 nan 8.250 nan 0.000 0.457 259 G N 0.880 109.712 108.800 0.053 0.000 2.491 259 G HA2 -0.333 3.629 3.960 0.002 0.000 0.218 259 G HA3 -0.333 3.629 3.960 0.002 0.000 0.218 259 G C 1.517 176.483 174.900 0.109 0.000 1.180 259 G CA 1.550 46.698 45.100 0.080 0.000 0.774 259 G HN 0.676 nan 8.290 nan 0.000 0.562 260 S N 0.628 116.372 115.700 0.073 0.000 2.402 260 S HA -0.152 4.319 4.470 0.002 0.000 0.233 260 S C 1.963 176.606 174.600 0.071 0.000 1.030 260 S CA 1.879 60.117 58.200 0.064 0.000 1.003 260 S CB -0.345 62.881 63.200 0.043 0.000 0.813 260 S HN 0.647 nan 8.310 nan 0.000 0.477 261 E N -0.542 119.710 120.200 0.087 0.000 2.170 261 E HA 0.014 4.365 4.350 0.002 0.000 0.191 261 E C 1.774 178.438 176.600 0.108 0.000 0.981 261 E CA 0.934 57.385 56.400 0.084 0.000 0.830 261 E CB -0.189 29.561 29.700 0.083 0.000 0.775 261 E HN 0.739 nan 8.360 nan 0.000 0.470 262 Y N 1.765 122.078 120.300 0.022 0.000 2.230 262 Y HA 0.063 4.615 4.550 0.002 0.000 0.294 262 Y C 0.314 176.233 175.900 0.031 0.000 1.120 262 Y CA 0.237 58.352 58.100 0.024 0.000 1.129 262 Y CB 0.124 38.595 38.460 0.019 0.000 1.040 262 Y HN -0.177 nan 8.280 nan 0.000 0.519 263 N N 3.060 121.898 118.700 0.229 0.000 2.217 263 N HA -0.112 4.629 4.740 0.002 0.000 0.268 263 N C -1.205 174.308 175.510 0.005 0.000 1.290 263 N CA 0.759 53.893 53.050 0.140 0.000 0.831 263 N CB -0.022 38.556 38.487 0.151 0.000 1.057 263 N HN 0.280 nan 8.380 nan 0.000 0.481 264 D N 2.654 123.054 120.400 0.001 0.000 2.339 264 D HA 0.153 4.794 4.640 0.002 0.000 0.241 264 D C 0.728 177.115 176.300 0.146 0.000 1.183 264 D CA -0.163 53.870 54.000 0.056 0.000 0.859 264 D CB 0.894 41.740 40.800 0.077 0.000 1.067 264 D HN 0.274 nan 8.370 nan 0.000 0.484 265 L N 1.700 122.976 121.223 0.088 0.000 2.475 265 L HA 0.427 4.768 4.340 0.002 0.000 0.253 265 L C 0.676 177.551 176.870 0.007 0.000 1.198 265 L CA -0.393 54.474 54.840 0.046 0.000 0.814 265 L CB 0.431 42.503 42.059 0.021 0.000 1.134 265 L HN 0.173 nan 8.230 nan 0.000 0.478 266 M N 0.796 120.349 119.600 -0.079 0.000 2.550 266 M HA 0.392 4.874 4.480 0.002 0.000 0.292 266 M C -1.528 174.700 176.300 -0.120 0.000 1.221 266 M CA -0.734 54.455 55.300 -0.185 0.000 0.873 266 M CB 2.452 34.836 32.600 -0.361 0.000 1.727 266 M HN 0.611 nan 8.290 nan 0.000 0.459 267 D N -0.370 119.960 120.400 -0.118 0.000 2.744 267 D HA 0.219 4.860 4.640 0.002 0.000 0.304 267 D C 0.113 176.365 176.300 -0.081 0.000 1.179 267 D CA -0.536 53.418 54.000 -0.076 0.000 1.024 267 D CB 0.699 41.473 40.800 -0.045 0.000 1.453 267 D HN 0.651 nan 8.370 nan 0.000 0.529 268 Q N -0.575 119.193 119.800 -0.055 0.000 2.197 268 Q HA -0.185 4.156 4.340 0.002 0.000 0.211 268 Q C 1.045 177.018 176.000 -0.046 0.000 0.993 268 Q CA 1.727 57.502 55.803 -0.047 0.000 0.883 268 Q CB -0.077 28.642 28.738 -0.030 0.000 0.916 268 Q HN 0.381 nan 8.270 nan 0.000 0.418 269 K N -0.587 119.790 120.400 -0.038 0.000 2.458 269 K HA 0.162 4.483 4.320 0.002 0.000 0.194 269 K C 0.465 177.049 176.600 -0.027 0.000 1.024 269 K CA 0.330 56.602 56.287 -0.024 0.000 1.108 269 K CB 0.874 33.369 32.500 -0.009 0.000 0.846 269 K HN 0.297 nan 8.250 nan 0.000 0.518 270 G N 1.096 109.850 108.800 -0.077 0.000 2.384 270 G HA2 -0.214 3.747 3.960 0.002 0.000 0.204 270 G HA3 -0.214 3.747 3.960 0.002 0.000 0.204 270 G C -0.951 173.851 174.900 -0.162 0.000 1.237 270 G CA -1.091 43.937 45.100 -0.120 0.000 1.060 270 G HN 0.073 nan 8.290 nan 0.000 0.514 271 F N 1.028 120.972 119.950 -0.009 0.000 2.529 271 F HA 0.425 4.953 4.527 0.002 0.000 0.365 271 F C 1.973 177.764 175.800 -0.016 0.000 1.102 271 F CA 0.036 58.027 58.000 -0.014 0.000 1.271 271 F CB 0.735 39.724 39.000 -0.018 0.000 1.120 271 F HN 0.328 nan 8.300 nan 0.000 0.579 272 L N 1.569 122.878 121.223 0.143 0.000 2.446 272 L HA 0.085 4.426 4.340 0.002 0.000 0.219 272 L C 0.535 177.446 176.870 0.068 0.000 1.116 272 L CA 0.304 55.189 54.840 0.075 0.000 0.844 272 L CB -0.440 41.641 42.059 0.037 0.000 0.970 272 L HN 0.715 nan 8.230 nan 0.000 0.457 273 S N -2.257 113.495 115.700 0.087 0.000 2.625 273 S HA 0.359 4.830 4.470 0.002 0.000 0.271 273 S C -0.654 173.938 174.600 -0.014 0.000 1.161 273 S CA -0.838 57.375 58.200 0.021 0.000 0.820 273 S CB 2.028 65.218 63.200 -0.017 0.000 1.137 273 S HN 0.015 nan 8.310 nan 0.000 0.470 274 N N -0.775 117.882 118.700 -0.071 0.000 2.646 274 N HA 0.341 5.082 4.740 0.002 0.000 0.303 274 N C 0.403 175.824 175.510 -0.149 0.000 1.921 274 N CA -0.402 52.570 53.050 -0.129 0.000 0.872 274 N CB 0.247 38.675 38.487 -0.099 0.000 1.327 274 N HN 0.566 nan 8.380 nan 0.000 0.492 275 R N -0.893 119.463 120.500 -0.239 0.000 2.189 275 R HA 0.122 4.463 4.340 0.002 0.000 0.223 275 R C 1.394 177.569 176.300 -0.208 0.000 1.092 275 R CA 0.950 56.871 56.100 -0.297 0.000 0.989 275 R CB 0.086 29.991 30.300 -0.658 0.000 0.876 275 R HN 0.135 nan 8.270 nan 0.000 0.457 276 S N -0.226 115.354 115.700 -0.200 0.000 2.474 276 S HA 0.001 4.472 4.470 0.002 0.000 0.235 276 S C 1.346 175.922 174.600 -0.040 0.000 0.997 276 S CA 0.970 59.141 58.200 -0.049 0.000 0.949 276 S CB 0.041 63.182 63.200 -0.098 0.000 0.766 276 S HN 0.673 nan 8.310 nan 0.000 0.517 277 G N 0.562 109.320 108.800 -0.071 0.000 2.176 277 G HA2 -0.096 3.865 3.960 0.002 0.000 0.252 277 G HA3 -0.096 3.865 3.960 0.002 0.000 0.252 277 G C 0.900 175.758 174.900 -0.071 0.000 1.024 277 G CA 0.356 45.428 45.100 -0.047 0.000 0.755 277 G HN 1.366 nan 8.290 nan 0.000 0.507 278 G N -3.106 105.616 108.800 -0.129 0.000 2.179 278 G HA2 0.009 3.970 3.960 0.002 0.000 0.260 278 G HA3 0.009 3.970 3.960 0.002 0.000 0.260 278 G C 0.275 175.108 174.900 -0.112 0.000 0.977 278 G CA 0.621 45.635 45.100 -0.143 0.000 0.641 278 G HN 1.770 nan 8.290 nan 0.000 0.533 279 V N 0.785 120.648 119.914 -0.085 0.000 2.409 279 V HA 0.723 4.844 4.120 0.002 0.000 0.290 279 V C -0.400 175.670 176.094 -0.040 0.000 1.017 279 V CA -0.782 61.488 62.300 -0.050 0.000 0.841 279 V CB 1.638 33.448 31.823 -0.021 0.000 1.003 279 V HN 0.451 nan 8.190 nan 0.000 0.426 280 L N 4.355 125.555 121.223 -0.037 0.000 2.349 280 L HA 0.873 5.214 4.340 0.002 0.000 0.278 280 L C 0.817 177.695 176.870 0.012 0.000 0.996 280 L CA 1.073 55.909 54.840 -0.007 0.000 0.825 280 L CB 1.534 43.584 42.059 -0.016 0.000 1.243 280 L HN 0.873 nan 8.230 nan 0.000 0.412 281 G N 3.139 111.949 108.800 0.018 0.000 2.168 281 G HA2 -0.050 3.912 3.960 0.002 0.000 0.257 281 G HA3 -0.050 3.912 3.960 0.002 0.000 0.257 281 G C 1.025 175.921 174.900 -0.005 0.000 0.997 281 G CA 0.696 45.801 45.100 0.008 0.000 0.708 281 G HN 2.103 nan 8.290 nan 0.000 0.520 282 G N -2.101 106.696 108.800 -0.005 0.000 2.175 282 G HA2 -0.150 3.811 3.960 0.002 0.000 0.244 282 G HA3 -0.150 3.811 3.960 0.002 0.000 0.244 282 G C 0.168 175.065 174.900 -0.004 0.000 0.982 282 G CA 0.909 46.003 45.100 -0.010 0.000 0.641 282 G HN 1.212 nan 8.290 nan 0.000 0.527 283 M N 1.278 120.877 119.600 -0.001 0.000 2.530 283 M HA 0.539 5.021 4.480 0.002 0.000 0.307 283 M C 0.675 176.972 176.300 -0.005 0.000 1.161 283 M CA -0.510 54.792 55.300 0.003 0.000 0.903 283 M CB 2.281 34.889 32.600 0.013 0.000 1.711 283 M HN 0.434 nan 8.290 nan 0.000 0.451 284 S N 0.910 116.607 115.700 -0.005 0.000 2.560 284 S HA 0.083 4.554 4.470 0.002 0.000 0.284 284 S C 0.405 174.995 174.600 -0.017 0.000 1.327 284 S CA -0.304 57.883 58.200 -0.021 0.000 1.055 284 S CB 0.169 63.360 63.200 -0.015 0.000 0.868 284 S HN 0.845 nan 8.310 nan 0.000 0.506 285 N N 1.470 120.132 118.700 -0.064 0.000 2.205 285 N HA 0.243 4.984 4.740 0.002 0.000 0.201 285 N C 1.142 176.655 175.510 0.005 0.000 1.128 285 N CA 0.368 53.388 53.050 -0.049 0.000 0.867 285 N CB 0.074 38.406 38.487 -0.258 0.000 0.996 285 N HN 1.101 nan 8.380 nan 0.000 0.503 286 G N -0.298 108.492 108.800 -0.016 0.000 2.313 286 G HA2 -0.249 3.712 3.960 0.002 0.000 0.215 286 G HA3 -0.249 3.712 3.960 0.002 0.000 0.215 286 G C -0.004 174.887 174.900 -0.015 0.000 1.023 286 G CA -0.053 45.060 45.100 0.022 0.000 0.626 286 G HN 0.335 nan 8.290 nan 0.000 0.503 287 E N 1.637 121.786 120.200 -0.085 0.000 2.435 287 E HA 0.335 4.686 4.350 0.002 0.000 0.254 287 E C 0.662 177.216 176.600 -0.077 0.000 1.289 287 E CA -0.115 56.231 56.400 -0.090 0.000 0.983 287 E CB 0.149 29.736 29.700 -0.189 0.000 1.010 287 E HN 0.672 nan 8.360 nan 0.000 0.509 288 E N 0.412 120.573 120.200 -0.065 0.000 2.392 288 E HA 0.126 4.478 4.350 0.002 0.000 0.264 288 E C -0.109 176.451 176.600 -0.066 0.000 1.024 288 E CA 0.043 56.405 56.400 -0.064 0.000 0.903 288 E CB 0.504 30.170 29.700 -0.057 0.000 0.963 288 E HN 0.265 nan 8.360 nan 0.000 0.432 289 I N 4.121 124.654 120.570 -0.062 0.000 2.312 289 I HA 0.117 4.288 4.170 0.002 0.000 0.291 289 I C -0.230 175.865 176.117 -0.037 0.000 1.031 289 I CA -0.376 60.895 61.300 -0.049 0.000 1.293 289 I CB 0.465 38.440 38.000 -0.042 0.000 1.403 289 I HN 0.271 nan 8.210 nan 0.000 0.484 290 I N 7.995 128.552 120.570 -0.021 0.000 2.355 290 I HA 0.385 4.556 4.170 0.002 0.000 0.288 290 I C -0.176 175.947 176.117 0.009 0.000 0.999 290 I CA -0.551 60.748 61.300 -0.001 0.000 1.163 290 I CB 1.493 39.502 38.000 0.013 0.000 1.316 290 I HN 0.140 nan 8.210 nan 0.000 0.454 291 V N 7.279 127.200 119.914 0.013 0.000 2.656 291 V HA 0.537 4.658 4.120 0.002 0.000 0.307 291 V C -0.007 176.099 176.094 0.021 0.000 1.051 291 V CA -0.851 61.461 62.300 0.020 0.000 0.893 291 V CB 2.613 34.446 31.823 0.017 0.000 0.999 291 V HN 0.626 nan 8.190 nan 0.000 0.426 292 R N 2.483 123.004 120.500 0.034 0.000 2.437 292 R HA 0.785 5.127 4.340 0.002 0.000 0.310 292 R C -1.539 174.792 176.300 0.051 0.000 0.955 292 R CA -0.606 55.507 56.100 0.022 0.000 0.851 292 R CB 2.354 32.682 30.300 0.047 0.000 1.161 292 R HN 0.553 nan 8.270 nan 0.000 0.446 293 V N 3.562 123.477 119.914 0.002 0.000 2.444 293 V HA 0.266 4.387 4.120 0.002 0.000 0.294 293 V C -0.760 175.285 176.094 -0.083 0.000 1.022 293 V CA -0.985 61.300 62.300 -0.025 0.000 0.850 293 V CB 1.456 33.242 31.823 -0.063 0.000 0.992 293 V HN 0.721 nan 8.190 nan 0.000 0.426 294 H N 4.406 123.396 119.070 -0.133 0.000 2.517 294 H HA 0.604 5.161 4.556 0.002 0.000 0.317 294 H C -0.832 174.395 175.328 -0.169 0.000 1.080 294 H CA -0.317 55.702 56.048 -0.049 0.000 1.301 294 H CB 0.758 30.505 29.762 -0.025 0.000 1.425 294 H HN 0.494 nan 8.280 nan 0.000 0.471 295 F N 2.243 122.244 119.950 0.086 0.000 2.443 295 F HA 0.281 4.809 4.527 0.002 0.000 0.335 295 F C 0.724 176.556 175.800 0.053 0.000 1.104 295 F CA -1.114 56.920 58.000 0.057 0.000 1.013 295 F CB 1.163 40.183 39.000 0.033 0.000 1.136 295 F HN 0.443 nan 8.300 nan 0.000 0.470 296 K N 3.572 124.089 120.400 0.195 0.000 2.138 296 K HA 0.443 4.764 4.320 0.002 0.000 0.251 296 K C -2.751 173.925 176.600 0.128 0.000 1.015 296 K CA -1.546 54.813 56.287 0.120 0.000 0.917 296 K CB 0.230 32.767 32.500 0.061 0.000 1.021 296 K HN 0.233 nan 8.250 nan 0.000 0.485 297 P HA -0.035 nan 4.420 nan 0.000 0.269 297 P C -0.568 176.764 177.300 0.053 0.000 1.215 297 P CA -0.138 63.002 63.100 0.067 0.000 0.780 297 P CB 0.219 31.950 31.700 0.052 0.000 0.898 298 T N 4.311 118.895 114.554 0.051 0.000 2.905 298 T HA 0.020 4.371 4.350 0.002 0.000 0.299 298 T C -1.377 173.327 174.700 0.007 0.000 1.024 298 T CA -0.204 61.920 62.100 0.039 0.000 1.151 298 T CB -0.559 68.348 68.868 0.066 0.000 0.987 298 T HN 0.382 nan 8.240 nan 0.000 0.535 299 P HA -0.026 nan 4.420 nan 0.000 0.215 299 P C 0.360 177.659 177.300 -0.002 0.000 1.157 299 P CA 0.712 63.723 63.100 -0.148 0.000 0.868 299 P CB 0.193 31.535 31.700 -0.597 0.000 0.788 300 S N 0.919 116.660 115.700 0.067 0.000 2.430 300 S HA 0.291 4.763 4.470 0.002 0.000 0.282 300 S C 0.480 174.938 174.600 -0.236 0.000 1.186 300 S CA -0.111 58.043 58.200 -0.077 0.000 1.060 300 S CB -0.942 62.125 63.200 -0.221 0.000 0.966 300 S HN 0.057 nan 8.310 nan 0.000 0.501 301 I N -0.041 120.455 120.570 -0.123 0.000 2.647 301 I HA 0.489 4.660 4.170 0.002 0.000 0.295 301 I C -0.516 175.729 176.117 0.213 0.000 1.078 301 I CA -1.065 60.295 61.300 0.099 0.000 1.048 301 I CB 1.666 39.740 38.000 0.123 0.000 1.239 301 I HN 0.523 nan 8.210 nan 0.000 0.421 302 F N 5.174 125.237 119.950 0.189 0.000 2.662 302 F HA 0.338 4.866 4.527 0.002 0.000 0.365 302 F C -0.201 175.596 175.800 -0.006 0.000 1.222 302 F CA -0.072 57.972 58.000 0.073 0.000 1.315 302 F CB 0.014 38.999 39.000 -0.025 0.000 1.711 302 F HN 0.647 nan 8.300 nan 0.000 0.651 303 Q N 2.775 122.733 119.800 0.264 0.000 2.456 303 Q HA 0.351 4.692 4.340 0.002 0.000 0.284 303 Q C -2.671 173.389 176.000 0.100 0.000 1.061 303 Q CA -2.249 53.622 55.803 0.113 0.000 0.799 303 Q CB 2.517 31.308 28.738 0.087 0.000 1.445 303 Q HN 0.190 nan 8.270 nan 0.000 0.411 304 P HA 0.054 nan 4.420 nan 0.000 0.276 304 P C -1.424 175.901 177.300 0.041 0.000 1.253 304 P CA 0.129 63.257 63.100 0.047 0.000 0.766 304 P CB 0.468 32.184 31.700 0.027 0.000 0.845 305 Q N 2.648 122.473 119.800 0.041 0.000 2.337 305 Q HA 0.427 4.768 4.340 0.002 0.000 0.270 305 Q C -0.336 175.682 176.000 0.030 0.000 1.043 305 Q CA -0.863 54.961 55.803 0.036 0.000 0.794 305 Q CB 2.671 31.436 28.738 0.044 0.000 1.281 305 Q HN 0.314 nan 8.270 nan 0.000 0.446 306 R N 1.089 121.603 120.500 0.023 0.000 2.389 306 R HA 0.431 4.773 4.340 0.002 0.000 0.295 306 R C 0.006 176.321 176.300 0.025 0.000 1.075 306 R CA 0.223 56.335 56.100 0.020 0.000 1.005 306 R CB 1.197 31.505 30.300 0.014 0.000 0.987 306 R HN 0.628 nan 8.270 nan 0.000 0.452 307 T N 1.977 116.550 114.554 0.031 0.000 2.630 307 T HA 0.605 4.957 4.350 0.002 0.000 0.300 307 T C -1.441 173.290 174.700 0.051 0.000 1.261 307 T CA -0.714 61.417 62.100 0.051 0.000 1.060 307 T CB 0.915 69.827 68.868 0.073 0.000 1.670 307 T HN 0.589 nan 8.240 nan 0.000 0.473 308 I N 0.152 120.770 120.570 0.080 0.000 3.074 308 I HA 0.786 4.957 4.170 0.002 0.000 0.310 308 I C -1.106 174.938 176.117 -0.121 0.000 1.153 308 I CA -1.196 60.125 61.300 0.036 0.000 0.993 308 I CB 2.193 40.269 38.000 0.126 0.000 1.237 308 I HN 0.708 nan 8.210 nan 0.000 0.443 309 D N 2.895 123.171 120.400 -0.206 0.000 2.466 309 D HA 0.231 4.872 4.640 0.002 0.000 0.262 309 D C 1.277 177.166 176.300 -0.685 0.000 1.177 309 D CA -0.641 53.106 54.000 -0.423 0.000 1.035 309 D CB 0.930 41.584 40.800 -0.243 0.000 1.105 309 D HN 0.791 nan 8.370 nan 0.000 0.551 310 I N -2.901 117.164 120.570 -0.842 0.000 2.657 310 I HA -0.192 3.979 4.170 0.002 0.000 0.261 310 I C 0.630 176.499 176.117 -0.413 0.000 1.212 310 I CA 1.059 61.807 61.300 -0.920 0.000 1.453 310 I CB -0.551 36.997 38.000 -0.754 0.000 1.092 310 I HN 0.129 nan 8.210 nan 0.000 0.452 311 N N 1.106 119.680 118.700 -0.209 0.000 2.299 311 N HA 0.139 4.881 4.740 0.002 0.000 0.187 311 N C 1.479 177.004 175.510 0.026 0.000 1.099 311 N CA 1.046 54.071 53.050 -0.041 0.000 0.867 311 N CB 1.189 39.657 38.487 -0.032 0.000 0.974 311 N HN 0.650 nan 8.380 nan 0.000 0.477 312 G N 0.710 109.524 108.800 0.023 0.000 2.184 312 G HA2 -0.210 3.751 3.960 0.002 0.000 0.206 312 G HA3 -0.210 3.751 3.960 0.002 0.000 0.206 312 G C -0.109 174.822 174.900 0.051 0.000 0.995 312 G CA -0.543 44.612 45.100 0.091 0.000 0.651 312 G HN 0.194 nan 8.290 nan 0.000 0.511 313 N N 1.925 120.628 118.700 0.005 0.000 2.470 313 N HA 0.293 5.034 4.740 0.002 0.000 0.268 313 N C 0.226 175.735 175.510 -0.003 0.000 1.136 313 N CA 0.175 53.226 53.050 0.001 0.000 0.961 313 N CB 0.680 39.158 38.487 -0.016 0.000 1.067 313 N HN 0.548 nan 8.380 nan 0.000 0.468 314 E N 1.203 121.411 120.200 0.012 0.000 2.384 314 E HA 0.194 4.546 4.350 0.002 0.000 0.266 314 E C 0.009 176.610 176.600 0.001 0.000 1.012 314 E CA -0.120 56.288 56.400 0.014 0.000 0.901 314 E CB 0.524 30.236 29.700 0.020 0.000 0.967 314 E HN 0.643 nan 8.360 nan 0.000 0.435 315 C N 0.397 119.696 119.300 -0.001 0.000 3.316 315 C HA 0.540 5.001 4.460 0.002 0.000 0.360 315 C C -0.651 174.341 174.990 0.003 0.000 1.560 315 C CA -1.068 57.947 59.018 -0.005 0.000 1.229 315 C CB 1.177 28.905 27.740 -0.021 0.000 1.823 315 C HN 0.853 nan 8.230 nan 0.000 0.440 316 E N -0.052 120.149 120.200 0.003 0.000 2.151 316 E HA 0.483 4.834 4.350 0.002 0.000 0.275 316 E C -1.004 175.603 176.600 0.012 0.000 0.936 316 E CA -0.296 56.110 56.400 0.011 0.000 0.777 316 E CB 1.396 31.103 29.700 0.012 0.000 1.108 316 E HN 0.865 nan 8.360 nan 0.000 0.401 317 C N 6.922 126.235 119.300 0.021 0.000 2.265 317 C HA 0.503 4.964 4.460 0.002 0.000 0.332 317 C C -0.577 174.432 174.990 0.031 0.000 1.248 317 C CA -0.551 58.481 59.018 0.023 0.000 1.727 317 C CB -0.951 26.810 27.740 0.036 0.000 2.348 317 C HN 0.707 nan 8.230 nan 0.000 0.519 318 L N 7.670 128.904 121.223 0.019 0.000 2.427 318 L HA 0.454 4.795 4.340 0.002 0.000 0.264 318 L C -0.976 175.861 176.870 -0.055 0.000 0.989 318 L CA -0.408 54.457 54.840 0.041 0.000 0.865 318 L CB 1.100 43.198 42.059 0.066 0.000 1.209 318 L HN 0.722 nan 8.230 nan 0.000 0.430 319 L N 4.835 126.012 121.223 -0.076 0.000 2.312 319 L HA 0.266 4.607 4.340 0.002 0.000 0.287 319 L C 0.051 176.556 176.870 -0.608 0.000 1.091 319 L CA -0.575 54.097 54.840 -0.280 0.000 0.846 319 L CB 0.441 42.422 42.059 -0.129 0.000 1.219 319 L HN 0.468 nan 8.230 nan 0.000 0.439 320 K N 2.230 122.003 120.400 -1.046 0.000 2.219 320 K HA 0.682 5.004 4.320 0.002 0.000 0.258 320 K C 0.686 176.520 176.600 -1.277 0.000 1.008 320 K CA 0.443 55.787 56.287 -1.572 0.000 0.928 320 K CB 0.715 32.657 32.500 -0.930 0.000 0.983 320 K HN 0.679 nan 8.250 nan 0.000 0.484 321 G N 0.384 108.552 108.800 -1.054 0.000 2.610 321 G HA2 -0.173 3.788 3.960 0.002 0.000 0.304 321 G HA3 -0.173 3.788 3.960 0.002 0.000 0.304 321 G C -1.240 173.390 174.900 -0.449 0.000 1.309 321 G CA -0.852 43.965 45.100 -0.473 0.000 0.906 321 G HN 0.423 nan 8.290 nan 0.000 0.521 322 R N 0.433 120.756 120.500 -0.294 0.000 2.457 322 R HA 0.780 5.121 4.340 0.002 0.000 0.284 322 R C 0.191 176.236 176.300 -0.425 0.000 1.024 322 R CA -0.452 55.512 56.100 -0.226 0.000 1.025 322 R CB 0.879 31.157 30.300 -0.036 0.000 1.063 322 R HN 0.665 nan 8.270 nan 0.000 0.493 323 H N -0.703 118.459 119.070 0.154 0.000 2.946 323 H HA 0.162 4.719 4.556 0.002 0.000 0.365 323 H C -0.958 174.433 175.328 0.106 0.000 1.197 323 H CA -0.944 55.192 56.048 0.147 0.000 1.131 323 H CB 1.660 31.527 29.762 0.174 0.000 1.849 323 H HN 0.511 nan 8.280 nan 0.000 0.555 324 D N 3.171 123.701 120.400 0.217 0.000 2.412 324 D HA -0.006 4.636 4.640 0.002 0.000 0.257 324 D C -1.402 174.967 176.300 0.116 0.000 1.217 324 D CA -1.183 52.888 54.000 0.119 0.000 0.897 324 D CB 1.046 41.898 40.800 0.086 0.000 1.132 324 D HN 0.260 nan 8.370 nan 0.000 0.493 325 P HA -0.013 nan 4.420 nan 0.000 0.233 325 P C 0.467 177.791 177.300 0.040 0.000 1.167 325 P CA 0.168 63.312 63.100 0.074 0.000 0.770 325 P CB 0.304 32.036 31.700 0.053 0.000 0.837 326 C N 1.189 120.496 119.300 0.012 0.000 3.277 326 C HA 0.268 4.730 4.460 0.002 0.000 0.352 326 C C 1.846 176.791 174.990 -0.074 0.000 0.998 326 C CA -0.822 58.182 59.018 -0.022 0.000 1.303 326 C CB -1.497 26.222 27.740 -0.035 0.000 1.698 326 C HN 0.245 nan 8.230 nan 0.000 0.574 327 I N 2.436 122.966 120.570 -0.067 0.000 2.657 327 I HA 0.004 4.175 4.170 0.002 0.000 0.261 327 I C 2.097 177.969 176.117 -0.409 0.000 1.212 327 I CA 1.940 63.161 61.300 -0.131 0.000 1.453 327 I CB -0.465 37.519 38.000 -0.027 0.000 1.092 327 I HN 0.585 nan 8.210 nan 0.000 0.452 328 A N 2.310 124.807 122.820 -0.538 0.000 1.978 328 A HA -0.137 4.184 4.320 0.002 0.000 0.220 328 A C 2.300 179.553 177.584 -0.550 0.000 1.170 328 A CA 1.889 53.323 52.037 -1.005 0.000 0.636 328 A CB -0.810 17.934 19.000 -0.427 0.000 0.810 328 A HN 0.558 nan 8.150 nan 0.000 0.448 329 I N -0.958 119.456 120.570 -0.260 0.000 2.099 329 I HA -0.303 3.868 4.170 0.002 0.000 0.239 329 I C 2.782 178.927 176.117 0.046 0.000 1.066 329 I CA 1.793 63.038 61.300 -0.090 0.000 1.324 329 I CB -0.384 37.524 38.000 -0.154 0.000 1.037 329 I HN 0.281 nan 8.210 nan 0.000 0.401 330 R N 0.629 121.115 120.500 -0.023 0.000 2.115 330 R HA -0.050 4.291 4.340 0.002 0.000 0.226 330 R C 2.408 178.709 176.300 0.003 0.000 1.100 330 R CA 1.139 57.280 56.100 0.069 0.000 0.980 330 R CB -0.631 29.688 30.300 0.031 0.000 0.875 330 R HN 0.466 nan 8.270 nan 0.000 0.445 331 G N 1.028 109.719 108.800 -0.182 0.000 2.450 331 G HA2 -0.313 3.648 3.960 0.002 0.000 0.220 331 G HA3 -0.313 3.648 3.960 0.002 0.000 0.220 331 G C 1.527 176.454 174.900 0.046 0.000 1.130 331 G CA 1.080 46.097 45.100 -0.139 0.000 0.760 331 G HN 0.448 nan 8.290 nan 0.000 0.557 332 S N 0.413 116.096 115.700 -0.027 0.000 2.370 332 S HA -0.140 4.331 4.470 0.002 0.000 0.226 332 S C 2.265 176.870 174.600 0.008 0.000 1.033 332 S CA 1.516 59.747 58.200 0.051 0.000 1.011 332 S CB -0.584 62.641 63.200 0.041 0.000 0.852 332 S HN 0.135 nan 8.310 nan 0.000 0.457 333 V N 1.844 121.734 119.914 -0.039 0.000 2.358 333 V HA -0.118 4.004 4.120 0.002 0.000 0.246 333 V C 2.684 178.765 176.094 -0.022 0.000 1.047 333 V CA 1.582 63.826 62.300 -0.093 0.000 1.035 333 V CB -0.891 30.866 31.823 -0.111 0.000 0.658 333 V HN 0.474 nan 8.190 nan 0.000 0.452 334 V N -0.989 118.945 119.914 0.033 0.000 2.343 334 V HA -0.279 3.842 4.120 0.002 0.000 0.247 334 V C 2.546 178.682 176.094 0.069 0.000 1.051 334 V CA 2.119 64.454 62.300 0.059 0.000 1.036 334 V CB -0.920 30.963 31.823 0.100 0.000 0.654 334 V HN 0.628 nan 8.190 nan 0.000 0.451 335 C N -0.215 119.146 119.300 0.103 0.000 2.429 335 C HA -0.176 4.285 4.460 0.002 0.000 0.277 335 C C 2.773 177.790 174.990 0.045 0.000 1.262 335 C CA 1.374 60.448 59.018 0.092 0.000 1.733 335 C CB -0.887 26.934 27.740 0.134 0.000 2.010 335 C HN 0.689 nan 8.230 nan 0.000 0.483 336 E N 0.947 121.161 120.200 0.022 0.000 2.058 336 E HA -0.193 4.159 4.350 0.002 0.000 0.194 336 E C 2.133 178.725 176.600 -0.015 0.000 0.997 336 E CA 1.614 58.009 56.400 -0.009 0.000 0.801 336 E CB -0.031 29.643 29.700 -0.042 0.000 0.746 336 E HN 0.595 nan 8.360 nan 0.000 0.450 337 S N 0.601 116.294 115.700 -0.012 0.000 2.368 337 S HA -0.118 4.353 4.470 0.002 0.000 0.225 337 S C 1.958 176.566 174.600 0.013 0.000 1.030 337 S CA 0.875 59.068 58.200 -0.011 0.000 0.999 337 S CB -0.175 63.019 63.200 -0.009 0.000 0.844 337 S HN 0.265 nan 8.310 nan 0.000 0.459 338 L N 0.664 121.904 121.223 0.028 0.000 2.141 338 L HA -0.036 4.305 4.340 0.002 0.000 0.209 338 L C 2.309 179.196 176.870 0.028 0.000 1.094 338 L CA 0.514 55.376 54.840 0.037 0.000 0.763 338 L CB -0.403 41.683 42.059 0.046 0.000 0.908 338 L HN 0.273 nan 8.230 nan 0.000 0.437 339 L N 0.130 121.363 121.223 0.018 0.000 2.056 339 L HA -0.075 4.266 4.340 0.002 0.000 0.207 339 L C 2.609 179.482 176.870 0.006 0.000 1.078 339 L CA 1.924 56.770 54.840 0.010 0.000 0.749 339 L CB -0.727 41.332 42.059 -0.001 0.000 0.901 339 L HN 0.120 nan 8.230 nan 0.000 0.433 340 A N -0.407 122.413 122.820 -0.000 0.000 1.877 340 A HA -0.175 4.146 4.320 0.002 0.000 0.216 340 A C 2.275 179.870 177.584 0.019 0.000 1.186 340 A CA 2.049 54.085 52.037 -0.002 0.000 0.620 340 A CB -0.919 18.072 19.000 -0.015 0.000 0.822 340 A HN 0.492 nan 8.150 nan 0.000 0.443 341 L N -0.668 120.573 121.223 0.031 0.000 2.046 341 L HA -0.158 4.183 4.340 0.002 0.000 0.208 341 L C 2.531 179.431 176.870 0.050 0.000 1.077 341 L CA 1.099 55.969 54.840 0.050 0.000 0.747 341 L CB -0.450 41.645 42.059 0.060 0.000 0.896 341 L HN 0.251 nan 8.230 nan 0.000 0.432 342 V N -0.632 119.307 119.914 0.040 0.000 2.358 342 V HA -0.255 3.866 4.120 0.002 0.000 0.246 342 V C 2.328 178.443 176.094 0.035 0.000 1.047 342 V CA 1.194 63.518 62.300 0.040 0.000 1.035 342 V CB -0.293 31.549 31.823 0.033 0.000 0.658 342 V HN 0.251 nan 8.190 nan 0.000 0.452 343 L N 0.494 121.731 121.223 0.024 0.000 2.056 343 L HA -0.029 4.312 4.340 0.002 0.000 0.207 343 L C 2.549 179.433 176.870 0.022 0.000 1.078 343 L CA 2.257 57.107 54.840 0.016 0.000 0.749 343 L CB -1.283 40.777 42.059 0.001 0.000 0.901 343 L HN 0.278 nan 8.230 nan 0.000 0.433 344 A N -1.006 121.832 122.820 0.030 0.000 1.902 344 A HA -0.260 4.061 4.320 0.002 0.000 0.217 344 A C 2.131 179.751 177.584 0.060 0.000 1.181 344 A CA 1.833 53.895 52.037 0.041 0.000 0.623 344 A CB -0.767 18.264 19.000 0.052 0.000 0.818 344 A HN 0.475 nan 8.150 nan 0.000 0.443 345 D N -0.651 119.793 120.400 0.074 0.000 2.104 345 D HA -0.161 4.480 4.640 0.002 0.000 0.194 345 D C 1.956 178.303 176.300 0.078 0.000 0.994 345 D CA 1.459 55.520 54.000 0.101 0.000 0.830 345 D CB -0.200 40.658 40.800 0.096 0.000 0.959 345 D HN 0.252 nan 8.370 nan 0.000 0.452 346 M N 0.035 119.666 119.600 0.053 0.000 2.159 346 M HA -0.102 4.380 4.480 0.002 0.000 0.263 346 M C 2.363 178.675 176.300 0.019 0.000 1.063 346 M CA 0.545 55.867 55.300 0.037 0.000 1.110 346 M CB -0.841 31.776 32.600 0.028 0.000 1.374 346 M HN -0.002 nan 8.290 nan 0.000 0.411 347 V N 0.660 120.581 119.914 0.011 0.000 2.392 347 V HA -0.259 3.862 4.120 0.002 0.000 0.249 347 V C 2.475 178.550 176.094 -0.032 0.000 1.059 347 V CA 1.462 63.755 62.300 -0.011 0.000 1.051 347 V CB -0.599 31.217 31.823 -0.011 0.000 0.658 347 V HN 0.402 nan 8.190 nan 0.000 0.455 348 L N -1.042 120.168 121.223 -0.021 0.000 2.072 348 L HA -0.100 4.241 4.340 0.002 0.000 0.205 348 L C 2.291 179.091 176.870 -0.116 0.000 1.079 348 L CA 1.237 56.028 54.840 -0.082 0.000 0.752 348 L CB -0.427 41.606 42.059 -0.044 0.000 0.906 348 L HN 0.276 nan 8.230 nan 0.000 0.436 349 L N -0.190 121.010 121.223 -0.038 0.000 2.201 349 L HA -0.164 4.177 4.340 0.002 0.000 0.212 349 L C 2.077 178.946 176.870 -0.001 0.000 1.105 349 L CA 0.843 55.673 54.840 -0.017 0.000 0.775 349 L CB -0.550 41.532 42.059 0.038 0.000 0.913 349 L HN 0.331 nan 8.230 nan 0.000 0.440 350 N N 0.349 119.052 118.700 0.005 0.000 2.512 350 N HA -0.090 4.651 4.740 0.002 0.000 0.183 350 N C 1.685 177.239 175.510 0.074 0.000 1.073 350 N CA 0.582 53.658 53.050 0.044 0.000 0.911 350 N CB -0.075 38.433 38.487 0.034 0.000 0.964 350 N HN 0.260 nan 8.380 nan 0.000 0.447 351 L N -0.353 120.867 121.223 -0.004 0.000 2.353 351 L HA -0.097 4.245 4.340 0.002 0.000 0.220 351 L C 1.836 178.810 176.870 0.174 0.000 1.133 351 L CA 1.459 56.293 54.840 -0.011 0.000 0.798 351 L CB -0.665 41.333 42.059 -0.102 0.000 0.922 351 L HN 0.381 nan 8.230 nan 0.000 0.445 352 T N -6.061 108.569 114.554 0.128 0.000 3.081 352 T HA 0.054 4.405 4.350 0.002 0.000 0.250 352 T C 1.863 176.627 174.700 0.107 0.000 1.100 352 T CA 0.496 62.666 62.100 0.117 0.000 1.038 352 T CB 0.184 69.084 68.868 0.054 0.000 0.962 352 T HN 0.118 nan 8.240 nan 0.000 0.516 353 S N 1.717 117.506 115.700 0.147 0.000 2.365 353 S HA -0.010 4.461 4.470 0.002 0.000 0.225 353 S C 0.781 175.312 174.600 -0.115 0.000 1.039 353 S CA 1.056 59.285 58.200 0.049 0.000 1.033 353 S CB -0.174 63.095 63.200 0.116 0.000 0.887 353 S HN 0.614 nan 8.310 nan 0.000 0.447 354 K N 0.111 120.278 120.400 -0.389 0.000 2.270 354 K HA 0.375 4.697 4.320 0.002 0.000 0.255 354 K C 0.388 176.751 176.600 -0.395 0.000 0.936 354 K CA -0.479 55.477 56.287 -0.552 0.000 0.809 354 K CB 1.728 33.638 32.500 -0.983 0.000 1.131 354 K HN -0.091 nan 8.250 nan 0.000 0.427 355 I N 3.378 123.827 120.570 -0.202 0.000 2.335 355 I HA -0.276 3.895 4.170 0.002 0.000 0.251 355 I C 2.066 178.142 176.117 -0.068 0.000 1.129 355 I CA 1.765 63.011 61.300 -0.089 0.000 1.402 355 I CB -0.201 37.765 38.000 -0.057 0.000 1.069 355 I HN 0.773 nan 8.210 nan 0.000 0.424 356 E N -0.715 119.400 120.200 -0.141 0.000 2.209 356 E HA -0.285 4.066 4.350 0.002 0.000 0.196 356 E C 2.088 178.743 176.600 0.092 0.000 0.993 356 E CA 1.580 57.953 56.400 -0.046 0.000 0.819 356 E CB -0.917 28.743 29.700 -0.067 0.000 0.745 356 E HN 0.686 nan 8.360 nan 0.000 0.477 357 Y N 0.457 120.767 120.300 0.017 0.000 2.200 357 Y HA -0.137 4.414 4.550 0.002 0.000 0.290 357 Y C 2.288 178.205 175.900 0.029 0.000 1.137 357 Y CA -0.027 58.079 58.100 0.009 0.000 1.163 357 Y CB -0.023 38.438 38.460 0.001 0.000 0.988 357 Y HN 0.025 nan 8.280 nan 0.000 0.518 358 L N 0.692 122.048 121.223 0.222 0.000 2.017 358 L HA -0.233 4.108 4.340 0.002 0.000 0.208 358 L C 2.179 179.201 176.870 0.253 0.000 1.073 358 L CA 1.777 56.772 54.840 0.258 0.000 0.745 358 L CB -0.676 41.511 42.059 0.213 0.000 0.894 358 L HN 0.072 nan 8.230 nan 0.000 0.432 359 K N -1.204 119.290 120.400 0.157 0.000 2.063 359 K HA -0.158 4.163 4.320 0.002 0.000 0.208 359 K C 2.023 178.685 176.600 0.104 0.000 1.048 359 K CA 1.854 58.215 56.287 0.123 0.000 0.928 359 K CB -0.508 32.035 32.500 0.072 0.000 0.713 359 K HN 0.317 nan 8.250 nan 0.000 0.442 360 T N 1.580 116.188 114.554 0.089 0.000 2.746 360 T HA -0.073 4.278 4.350 0.002 0.000 0.267 360 T C 1.890 176.592 174.700 0.004 0.000 1.039 360 T CA 1.078 63.209 62.100 0.051 0.000 1.142 360 T CB -0.090 68.815 68.868 0.061 0.000 0.866 360 T HN 0.150 nan 8.240 nan 0.000 0.444 361 I N -0.890 119.658 120.570 -0.037 0.000 2.716 361 I HA -0.032 4.139 4.170 0.002 0.000 0.259 361 I C 1.706 177.663 176.117 -0.266 0.000 1.172 361 I CA 1.119 62.303 61.300 -0.194 0.000 1.478 361 I CB -0.042 37.760 38.000 -0.330 0.000 1.104 361 I HN 0.244 nan 8.210 nan 0.000 0.439 362 Y N -0.024 120.285 120.300 0.016 0.000 2.522 362 Y HA 0.092 4.643 4.550 0.002 0.000 0.277 362 Y C 2.260 178.166 175.900 0.010 0.000 1.104 362 Y CA 0.372 58.479 58.100 0.012 0.000 1.260 362 Y CB -0.160 38.307 38.460 0.012 0.000 1.151 362 Y HN 0.081 nan 8.280 nan 0.000 0.539 363 N N 0.046 118.842 118.700 0.160 0.000 2.368 363 N HA -0.053 4.688 4.740 0.002 0.000 0.178 363 N C 0.848 176.392 175.510 0.056 0.000 1.021 363 N CA 0.878 53.984 53.050 0.094 0.000 0.875 363 N CB -0.156 38.376 38.487 0.076 0.000 1.020 363 N HN 0.406 nan 8.380 nan 0.000 0.433 364 E N 0.696 120.922 120.200 0.043 0.000 2.416 364 E HA 0.020 4.372 4.350 0.002 0.000 0.189 364 E C -0.088 176.518 176.600 0.011 0.000 1.091 364 E CA -0.132 56.282 56.400 0.023 0.000 0.889 364 E CB -0.057 29.654 29.700 0.017 0.000 1.015 364 E HN 0.275 nan 8.360 nan 0.000 0.479 365 N N 0.000 118.711 118.700 0.018 0.000 1.763 365 N HA 0.000 4.741 4.740 0.002 0.000 0.220 365 N CA 0.000 53.053 53.050 0.005 0.000 0.885 365 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667