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 1szk_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGIA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE AIVIEPVQGS GGFYASSPAF MQRLRALCDE HGIMLIADEV QSGAGRTGTL DATA SEQUENCE FAMEQMGVAP DLTTFAKSIA GGFPLAGVTG RAEVMDAVAP GGLGGTYAGN DATA SEQUENCE PIACVAALEV LKVFEQENLL QKANDLGQKL KDGLLAIAEK HPEIGDVRGL DATA SEQUENCE GAMIAIELFE DGDHNKPDAK LTAEIVARAR DKGLILLSCG PYYNVLRILV DATA SEQUENCE PLTIEDAQIR QGLEIISQCF DEAKQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.481 175.510 -0.048 0.000 1.280 2 N CA 0.000 53.014 53.050 -0.061 0.000 0.885 2 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 3 S N -0.200 115.457 115.700 -0.072 0.000 2.503 3 S HA 0.481 4.952 4.470 0.002 0.000 0.301 3 S C 0.682 175.243 174.600 -0.065 0.000 1.087 3 S CA -0.328 57.847 58.200 -0.042 0.000 1.042 3 S CB 1.315 64.495 63.200 -0.033 0.000 1.043 3 S HN 0.150 nan 8.310 nan 0.000 0.489 4 N N 3.332 122.035 118.700 0.006 0.000 2.025 4 N HA -0.134 4.607 4.740 0.002 0.000 0.194 4 N C 1.635 177.156 175.510 0.019 0.000 1.044 4 N CA 1.468 54.550 53.050 0.054 0.000 0.851 4 N CB -0.488 38.078 38.487 0.130 0.000 1.036 4 N HN 0.773 nan 8.380 nan 0.000 0.422 5 K N 1.185 121.599 120.400 0.023 0.000 2.074 5 K HA -0.205 4.116 4.320 0.002 0.000 0.209 5 K C 1.904 178.490 176.600 -0.024 0.000 1.048 5 K CA 1.629 57.925 56.287 0.015 0.000 0.926 5 K CB -0.088 32.419 32.500 0.012 0.000 0.713 5 K HN 0.218 nan 8.250 nan 0.000 0.444 6 E N 0.400 120.565 120.200 -0.058 0.000 2.077 6 E HA -0.174 4.177 4.350 0.002 0.000 0.193 6 E C 2.058 178.566 176.600 -0.154 0.000 0.989 6 E CA 1.191 57.539 56.400 -0.086 0.000 0.800 6 E CB -0.036 29.612 29.700 -0.086 0.000 0.746 6 E HN 0.340 nan 8.360 nan 0.000 0.452 7 L N 0.103 121.150 121.223 -0.294 0.000 2.141 7 L HA -0.161 4.180 4.340 0.002 0.000 0.209 7 L C 2.566 179.252 176.870 -0.306 0.000 1.094 7 L CA 0.535 55.020 54.840 -0.591 0.000 0.763 7 L CB -0.305 40.863 42.059 -1.485 0.000 0.908 7 L HN 0.302 nan 8.230 nan 0.000 0.437 8 M N -0.590 118.979 119.600 -0.051 0.000 2.229 8 M HA -0.186 4.295 4.480 0.002 0.000 0.264 8 M C 2.209 178.543 176.300 0.057 0.000 1.063 8 M CA 1.655 57.035 55.300 0.132 0.000 1.114 8 M CB -0.870 31.810 32.600 0.135 0.000 1.387 8 M HN 0.356 nan 8.290 nan 0.000 0.420 9 Q N -0.665 119.136 119.800 0.002 0.000 2.172 9 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 9 Q C 2.120 178.118 176.000 -0.002 0.000 0.964 9 Q CA 1.000 56.803 55.803 -0.000 0.000 0.855 9 Q CB -0.120 28.609 28.738 -0.015 0.000 0.918 9 Q HN 0.500 nan 8.270 nan 0.000 0.444 10 R N 0.329 120.815 120.500 -0.024 0.000 2.115 10 R HA -0.033 4.308 4.340 0.002 0.000 0.226 10 R C 2.314 178.630 176.300 0.027 0.000 1.100 10 R CA 0.702 56.792 56.100 -0.017 0.000 0.980 10 R CB -0.105 30.161 30.300 -0.058 0.000 0.875 10 R HN 0.139 nan 8.270 nan 0.000 0.445 11 R N 0.900 121.441 120.500 0.069 0.000 2.096 11 R HA -0.164 4.177 4.340 0.002 0.000 0.229 11 R C 2.287 178.629 176.300 0.071 0.000 1.134 11 R CA 2.332 58.505 56.100 0.122 0.000 0.917 11 R CB -0.420 30.003 30.300 0.205 0.000 0.832 11 R HN 0.276 nan 8.270 nan 0.000 0.430 12 S N 0.017 115.750 115.700 0.057 0.000 2.423 12 S HA -0.249 4.222 4.470 0.002 0.000 0.238 12 S C 1.892 176.508 174.600 0.027 0.000 1.028 12 S CA 1.648 59.869 58.200 0.035 0.000 1.000 12 S CB -0.278 62.938 63.200 0.026 0.000 0.797 12 S HN 0.384 nan 8.310 nan 0.000 0.487 13 Q N 1.092 120.907 119.800 0.025 0.000 2.163 13 Q HA 0.384 4.725 4.340 0.002 0.000 0.198 13 Q C 2.023 178.036 176.000 0.022 0.000 0.954 13 Q CA 1.538 57.352 55.803 0.018 0.000 0.851 13 Q CB -0.463 28.282 28.738 0.011 0.000 0.928 13 Q HN 0.718 nan 8.270 nan 0.000 0.459 14 A N -1.383 121.456 122.820 0.031 0.000 2.259 14 A HA 0.355 4.676 4.320 0.002 0.000 0.213 14 A C 0.407 178.013 177.584 0.037 0.000 1.209 14 A CA -0.207 51.850 52.037 0.032 0.000 0.910 14 A CB 0.511 19.531 19.000 0.034 0.000 0.946 14 A HN 0.242 nan 8.150 nan 0.000 0.497 15 I N 1.765 122.361 120.570 0.044 0.000 2.562 15 I HA 0.328 4.499 4.170 0.002 0.000 0.301 15 I C -2.276 173.861 176.117 0.032 0.000 1.003 15 I CA -2.519 58.806 61.300 0.042 0.000 1.127 15 I CB 2.060 40.092 38.000 0.054 0.000 1.304 15 I HN 0.055 nan 8.210 nan 0.000 0.446 16 P HA 0.132 nan 4.420 nan 0.000 0.275 16 P C -0.110 177.201 177.300 0.019 0.000 1.227 16 P CA -0.436 62.677 63.100 0.022 0.000 0.781 16 P CB 0.661 32.375 31.700 0.022 0.000 0.906 17 R N 1.458 121.967 120.500 0.014 0.000 2.237 17 R HA -0.020 4.321 4.340 0.002 0.000 0.219 17 R C 1.988 178.291 176.300 0.006 0.000 1.080 17 R CA 1.326 57.431 56.100 0.008 0.000 0.995 17 R CB -1.424 28.878 30.300 0.002 0.000 0.875 17 R HN 0.487 nan 8.270 nan 0.000 0.462 18 G N 1.262 110.069 108.800 0.012 0.000 2.462 18 G HA2 -0.142 3.819 3.960 0.002 0.000 0.220 18 G HA3 -0.142 3.819 3.960 0.002 0.000 0.220 18 G C 0.520 175.433 174.900 0.023 0.000 1.121 18 G CA 0.417 45.527 45.100 0.017 0.000 0.758 18 G HN 0.184 nan 8.290 nan 0.000 0.559 19 V N 2.315 122.241 119.914 0.019 0.000 2.341 19 V HA 0.404 4.525 4.120 0.002 0.000 0.248 19 V C 1.390 177.485 176.094 0.001 0.000 1.107 19 V CA -0.453 61.856 62.300 0.015 0.000 1.069 19 V CB -0.128 31.702 31.823 0.011 0.000 1.177 19 V HN 0.284 nan 8.190 nan 0.000 0.492 20 G N 3.677 112.478 108.800 0.002 0.000 2.630 20 G HA2 0.259 4.220 3.960 0.002 0.000 0.236 20 G HA3 0.259 4.220 3.960 0.002 0.000 0.236 20 G C -0.159 174.719 174.900 -0.037 0.000 1.248 20 G CA -0.071 45.018 45.100 -0.019 0.000 0.844 20 G HN 0.636 nan 8.290 nan 0.000 0.588 21 Q N 0.902 120.669 119.800 -0.054 0.000 2.464 21 Q HA 0.294 4.635 4.340 0.002 0.000 0.256 21 Q C 1.187 177.121 176.000 -0.111 0.000 1.020 21 Q CA -0.696 55.063 55.803 -0.073 0.000 0.716 21 Q CB 0.813 29.518 28.738 -0.055 0.000 1.230 21 Q HN 0.334 nan 8.270 nan 0.000 0.494 22 I N 1.658 122.142 120.570 -0.144 0.000 2.163 22 I HA -0.179 3.992 4.170 0.002 0.000 0.243 22 I C 0.439 176.261 176.117 -0.491 0.000 1.085 22 I CA 1.371 62.495 61.300 -0.293 0.000 1.347 22 I CB -0.669 37.158 38.000 -0.289 0.000 1.044 22 I HN 0.571 nan 8.210 nan 0.000 0.408 23 H N 1.845 120.861 119.070 -0.090 0.000 2.547 23 H HA 0.280 4.837 4.556 0.002 0.000 0.342 23 H C -2.075 173.198 175.328 -0.091 0.000 1.048 23 H CA -1.956 54.035 56.048 -0.096 0.000 1.204 23 H CB 1.801 31.479 29.762 -0.140 0.000 1.493 23 H HN 0.012 nan 8.280 nan 0.000 0.511 24 P HA 0.270 nan 4.420 nan 0.000 0.231 24 P C -0.435 176.919 177.300 0.090 0.000 1.811 24 P CA 0.219 63.355 63.100 0.059 0.000 1.051 24 P CB -0.224 31.512 31.700 0.058 0.000 1.951 25 I N 1.934 122.527 120.570 0.039 0.000 2.692 25 I HA 0.320 4.491 4.170 0.002 0.000 0.293 25 I C -0.637 175.471 176.117 -0.015 0.000 1.200 25 I CA -0.953 60.370 61.300 0.039 0.000 1.036 25 I CB 2.175 40.082 38.000 -0.155 0.000 1.258 25 I HN -0.097 nan 8.210 nan 0.000 0.421 26 F N 4.339 124.271 119.950 -0.030 0.000 2.313 26 F HA 0.532 5.060 4.527 0.002 0.000 0.369 26 F C 0.864 176.654 175.800 -0.017 0.000 1.109 26 F CA -0.547 57.442 58.000 -0.018 0.000 1.132 26 F CB 1.357 40.358 39.000 0.002 0.000 1.291 26 F HN 0.461 nan 8.300 nan 0.000 0.496 27 A N 2.722 125.546 122.820 0.006 0.000 2.520 27 A HA 0.116 4.437 4.320 0.002 0.000 0.245 27 A C 0.989 178.623 177.584 0.084 0.000 1.072 27 A CA 0.105 52.148 52.037 0.011 0.000 0.761 27 A CB 0.164 19.121 19.000 -0.073 0.000 1.004 27 A HN 0.818 nan 8.150 nan 0.000 0.499 28 D N 0.993 121.465 120.400 0.120 0.000 2.490 28 D HA 0.083 4.724 4.640 0.002 0.000 0.244 28 D C 0.782 177.138 176.300 0.093 0.000 0.979 28 D CA 1.015 55.084 54.000 0.115 0.000 0.924 28 D CB 0.221 41.097 40.800 0.127 0.000 1.075 28 D HN 0.746 nan 8.370 nan 0.000 0.488 29 R N -0.958 119.627 120.500 0.142 0.000 2.752 29 R HA 0.827 5.168 4.340 0.002 0.000 0.271 29 R C -1.635 174.799 176.300 0.223 0.000 1.026 29 R CA -1.111 55.068 56.100 0.131 0.000 0.901 29 R CB 1.426 31.774 30.300 0.080 0.000 1.243 29 R HN -0.017 nan 8.270 nan 0.000 0.463 30 A N 0.355 123.265 122.820 0.149 0.000 2.609 30 A HA 0.679 5.000 4.320 0.002 0.000 0.291 30 A C -1.639 176.079 177.584 0.223 0.000 1.096 30 A CA -0.678 51.402 52.037 0.071 0.000 0.684 30 A CB 2.365 20.955 19.000 -0.683 0.000 1.282 30 A HN 0.810 nan 8.150 nan 0.000 0.412 31 E N 0.904 121.266 120.200 0.269 0.000 2.367 31 E HA 0.339 4.690 4.350 0.002 0.000 0.292 31 E C 0.245 176.978 176.600 0.221 0.000 0.900 31 E CA 0.135 56.703 56.400 0.279 0.000 0.807 31 E CB 0.816 30.727 29.700 0.351 0.000 1.337 31 E HN 0.996 nan 8.360 nan 0.000 0.394 32 N N 2.027 120.852 118.700 0.208 0.000 2.635 32 N HA -0.358 4.383 4.740 0.002 0.000 0.174 32 N C 0.362 175.966 175.510 0.158 0.000 0.435 32 N CA 2.471 55.602 53.050 0.136 0.000 1.657 32 N CB -1.103 37.426 38.487 0.070 0.000 1.371 32 N HN 0.552 nan 8.380 nan 0.000 0.396 33 C N 1.767 121.129 119.300 0.103 0.000 3.038 33 C HA 0.377 4.838 4.460 0.002 0.000 0.279 33 C C 0.537 175.551 174.990 0.040 0.000 1.276 33 C CA -0.444 58.627 59.018 0.090 0.000 1.697 33 C CB -1.030 26.743 27.740 0.054 0.000 2.032 33 C HN 0.266 nan 8.230 nan 0.000 0.636 34 R N 0.582 121.060 120.500 -0.038 0.000 2.474 34 R HA 0.701 5.042 4.340 0.002 0.000 0.295 34 R C -1.224 174.781 176.300 -0.491 0.000 0.980 34 R CA -0.077 55.811 56.100 -0.353 0.000 0.934 34 R CB 1.657 31.632 30.300 -0.542 0.000 1.101 34 R HN 0.013 nan 8.270 nan 0.000 0.469 35 V N 2.448 121.964 119.914 -0.662 0.000 2.733 35 V HA 0.405 4.526 4.120 0.002 0.000 0.306 35 V C -0.869 174.974 176.094 -0.417 0.000 1.084 35 V CA -0.974 61.072 62.300 -0.423 0.000 0.905 35 V CB 2.197 33.870 31.823 -0.251 0.000 1.010 35 V HN 0.676 nan 8.190 nan 0.000 0.424 36 W N 2.560 123.891 121.300 0.052 0.000 2.573 36 W HA 0.478 5.139 4.660 0.002 0.000 0.326 36 W C -0.268 176.317 176.519 0.110 0.000 1.049 36 W CA -0.581 56.827 57.345 0.106 0.000 1.220 36 W CB 2.295 31.780 29.460 0.041 0.000 1.373 36 W HN 0.819 nan 8.180 nan 0.000 0.507 37 D N -0.989 119.630 120.400 0.366 0.000 2.466 37 D HA 0.195 4.835 4.640 0.002 0.000 0.262 37 D C 1.169 177.600 176.300 0.218 0.000 1.177 37 D CA -0.550 53.603 54.000 0.256 0.000 1.035 37 D CB 0.360 41.324 40.800 0.273 0.000 1.105 37 D HN 0.116 nan 8.370 nan 0.000 0.551 38 V N -2.603 117.417 119.914 0.177 0.000 2.720 38 V HA -0.159 3.962 4.120 0.002 0.000 0.256 38 V C 1.446 177.599 176.094 0.097 0.000 1.082 38 V CA 1.578 63.952 62.300 0.122 0.000 1.101 38 V CB -1.100 30.776 31.823 0.089 0.000 0.693 38 V HN 0.564 nan 8.190 nan 0.000 0.479 39 E N 0.533 120.804 120.200 0.117 0.000 2.478 39 E HA 0.308 4.659 4.350 0.002 0.000 0.194 39 E C 1.747 178.405 176.600 0.097 0.000 1.045 39 E CA 0.541 56.995 56.400 0.090 0.000 0.868 39 E CB 0.226 29.980 29.700 0.092 0.000 0.885 39 E HN 0.842 nan 8.360 nan 0.000 0.505 40 G N 2.022 110.908 108.800 0.143 0.000 2.176 40 G HA2 -0.312 3.649 3.960 0.002 0.000 0.232 40 G HA3 -0.312 3.649 3.960 0.002 0.000 0.232 40 G C 0.327 175.356 174.900 0.215 0.000 0.986 40 G CA 0.071 45.270 45.100 0.164 0.000 0.643 40 G HN 0.230 nan 8.290 nan 0.000 0.522 41 R N 1.206 121.800 120.500 0.158 0.000 2.490 41 R HA 0.454 4.795 4.340 0.002 0.000 0.280 41 R C 0.026 176.287 176.300 -0.065 0.000 1.077 41 R CA -0.122 55.978 56.100 0.000 0.000 1.065 41 R CB 0.413 30.635 30.300 -0.130 0.000 1.003 41 R HN 0.406 nan 8.270 nan 0.000 0.470 42 E N 3.435 123.459 120.200 -0.294 0.000 2.191 42 E HA 0.190 4.541 4.350 0.002 0.000 0.278 42 E C -1.517 174.700 176.600 -0.639 0.000 0.972 42 E CA -0.593 55.480 56.400 -0.546 0.000 0.804 42 E CB 0.734 30.141 29.700 -0.489 0.000 1.110 42 E HN 0.449 nan 8.360 nan 0.000 0.394 43 Y N 1.990 122.029 120.300 -0.434 0.000 2.570 43 Y HA 0.376 4.927 4.550 0.001 0.000 0.345 43 Y C -0.443 175.285 175.900 -0.287 0.000 1.014 43 Y CA -1.183 56.740 58.100 -0.294 0.000 1.063 43 Y CB 1.196 39.513 38.460 -0.240 0.000 1.272 43 Y HN 0.430 nan 8.280 nan 0.000 0.477 44 L N 2.738 123.949 121.223 -0.021 0.000 2.257 44 L HA 0.411 4.752 4.340 0.002 0.000 0.290 44 L C -0.642 176.283 176.870 0.092 0.000 1.044 44 L CA -0.449 54.394 54.840 0.004 0.000 0.810 44 L CB 0.457 42.506 42.059 -0.017 0.000 1.193 44 L HN 0.581 nan 8.230 nan 0.000 0.425 45 D N 4.041 124.518 120.400 0.129 0.000 2.365 45 D HA 0.091 4.732 4.640 0.002 0.000 0.237 45 D C 0.048 176.513 176.300 0.275 0.000 1.190 45 D CA 0.124 54.215 54.000 0.151 0.000 0.867 45 D CB 0.305 41.184 40.800 0.132 0.000 1.050 45 D HN 0.446 nan 8.370 nan 0.000 0.491 46 F N 2.091 122.020 119.950 -0.036 0.000 2.664 46 F HA 0.313 4.841 4.527 0.002 0.000 0.303 46 F C 1.688 177.475 175.800 -0.022 0.000 1.092 46 F CA -0.247 57.738 58.000 -0.024 0.000 1.305 46 F CB 0.352 39.338 39.000 -0.023 0.000 1.054 46 F HN 0.511 nan 8.300 nan 0.000 0.565 47 A N -0.783 122.095 122.820 0.096 0.000 2.085 47 A HA 0.444 4.765 4.320 0.002 0.000 0.208 47 A C 2.000 179.583 177.584 -0.002 0.000 1.191 47 A CA 0.674 52.736 52.037 0.041 0.000 0.799 47 A CB -0.773 18.254 19.000 0.046 0.000 0.877 47 A HN 0.426 nan 8.150 nan 0.000 0.473 48 G N -0.932 107.857 108.800 -0.019 0.000 2.283 48 G HA2 0.111 4.072 3.960 0.002 0.000 0.280 48 G HA3 0.111 4.072 3.960 0.002 0.000 0.280 48 G C 1.511 176.361 174.900 -0.084 0.000 1.029 48 G CA 0.951 46.003 45.100 -0.081 0.000 0.840 48 G HN 2.060 nan 8.290 nan 0.000 0.505 49 G N -0.639 108.138 108.800 -0.038 0.000 2.168 49 G HA2 -0.121 3.840 3.960 0.002 0.000 0.257 49 G HA3 -0.121 3.840 3.960 0.002 0.000 0.257 49 G C 0.727 175.610 174.900 -0.028 0.000 0.997 49 G CA 0.451 45.533 45.100 -0.031 0.000 0.708 49 G HN 2.136 nan 8.290 nan 0.000 0.520 50 I N -3.400 117.158 120.570 -0.021 0.000 6.207 50 I HA -0.107 4.064 4.170 0.002 0.000 0.126 50 I C 1.284 177.399 176.117 -0.003 0.000 1.822 50 I CA 0.331 61.624 61.300 -0.012 0.000 2.037 50 I CB -1.974 36.010 38.000 -0.027 0.000 3.453 50 I HN 2.155 nan 8.210 nan 0.000 0.169 51 A N 1.266 124.086 122.820 -0.001 0.000 2.860 51 A HA -0.191 4.130 4.320 0.002 0.000 0.267 51 A C 0.957 178.536 177.584 -0.009 0.000 1.421 51 A CA 1.288 53.326 52.037 0.001 0.000 0.831 51 A CB -1.794 17.218 19.000 0.020 0.000 1.041 51 A HN 0.895 nan 8.150 nan 0.000 0.623 52 V N -1.382 118.517 119.914 -0.026 0.000 3.431 52 V HA 0.154 4.275 4.120 0.002 0.000 0.253 52 V C 1.284 177.356 176.094 -0.036 0.000 1.184 52 V CA 1.558 63.845 62.300 -0.022 0.000 1.104 52 V CB 0.162 31.966 31.823 -0.032 0.000 0.799 52 V HN 0.571 nan 8.190 nan 0.000 0.462 53 L N 0.880 122.054 121.223 -0.082 0.000 3.096 53 L HA 0.355 4.696 4.340 0.002 0.000 0.247 53 L C 1.240 178.066 176.870 -0.073 0.000 1.321 53 L CA -0.200 54.570 54.840 -0.116 0.000 1.044 53 L CB -0.170 41.708 42.059 -0.301 0.000 1.434 53 L HN 0.125 nan 8.230 nan 0.000 0.533 54 N N 0.360 119.056 118.700 -0.007 0.000 2.272 54 N HA -0.141 4.600 4.740 0.002 0.000 0.185 54 N C 1.759 177.244 175.510 -0.042 0.000 1.014 54 N CA 1.754 54.809 53.050 0.009 0.000 0.870 54 N CB -0.045 38.525 38.487 0.138 0.000 0.975 54 N HN 0.446 nan 8.380 nan 0.000 0.433 55 T N -2.764 111.786 114.554 -0.006 0.000 3.163 55 T HA 0.470 4.821 4.350 0.002 0.000 0.252 55 T C 0.837 175.574 174.700 0.061 0.000 1.056 55 T CA -0.008 62.086 62.100 -0.009 0.000 0.947 55 T CB -0.251 68.619 68.868 0.004 0.000 1.016 55 T HN 0.321 nan 8.240 nan 0.000 0.554 56 G N 1.395 110.188 108.800 -0.011 0.000 2.787 56 G HA2 -0.172 3.789 3.960 0.002 0.000 0.685 56 G HA3 -0.172 3.789 3.960 0.002 0.000 0.685 56 G C -0.738 174.157 174.900 -0.009 0.000 1.437 56 G CA -0.948 44.138 45.100 -0.024 0.000 0.872 56 G HN 0.594 nan 8.290 nan 0.000 0.566 57 H N 0.649 119.750 119.070 0.052 0.000 2.964 57 H HA 0.180 4.737 4.556 0.002 0.000 0.328 57 H C 1.619 177.000 175.328 0.090 0.000 1.030 57 H CA 1.025 57.109 56.048 0.060 0.000 1.445 57 H CB 0.289 30.085 29.762 0.057 0.000 1.449 57 H HN 0.744 nan 8.280 nan 0.000 0.581 58 L N 3.025 124.385 121.223 0.229 0.000 3.895 58 L HA -0.260 4.081 4.340 0.002 0.000 0.511 58 L C 0.782 177.765 176.870 0.189 0.000 1.222 58 L CA 0.351 55.317 54.840 0.210 0.000 0.739 58 L CB -1.458 40.704 42.059 0.171 0.000 1.425 58 L HN 0.683 nan 8.230 nan 0.000 0.817 59 H N 2.277 121.416 119.070 0.115 0.000 2.964 59 H HA 0.048 4.605 4.556 0.001 0.000 0.328 59 H C -1.441 173.929 175.328 0.070 0.000 1.030 59 H CA -1.057 55.036 56.048 0.074 0.000 1.445 59 H CB 1.289 31.081 29.762 0.051 0.000 1.449 59 H HN 0.067 nan 8.280 nan 0.000 0.581 60 P HA -0.208 nan 4.420 nan 0.000 0.216 60 P C 1.405 178.828 177.300 0.206 0.000 1.157 60 P CA 1.577 64.718 63.100 0.067 0.000 0.880 60 P CB 0.410 32.072 31.700 -0.064 0.000 0.791 61 K N -0.628 120.033 120.400 0.436 0.000 2.057 61 K HA -0.038 4.283 4.320 0.002 0.000 0.206 61 K C 2.065 178.736 176.600 0.119 0.000 1.050 61 K CA 1.035 57.459 56.287 0.228 0.000 0.935 61 K CB -1.320 31.273 32.500 0.154 0.000 0.715 61 K HN 0.109 nan 8.250 nan 0.000 0.439 62 V N 1.253 121.252 119.914 0.142 0.000 2.307 62 V HA -0.181 3.940 4.120 0.002 0.000 0.245 62 V C 2.529 178.648 176.094 0.040 0.000 1.045 62 V CA 1.304 63.632 62.300 0.046 0.000 1.024 62 V CB -0.456 31.420 31.823 0.089 0.000 0.651 62 V HN -0.051 nan 8.190 nan 0.000 0.449 63 V N 0.490 120.479 119.914 0.125 0.000 2.343 63 V HA -0.254 3.867 4.120 0.002 0.000 0.247 63 V C 2.738 178.863 176.094 0.051 0.000 1.051 63 V CA 1.966 64.332 62.300 0.109 0.000 1.036 63 V CB -1.252 30.654 31.823 0.138 0.000 0.654 63 V HN 0.547 nan 8.190 nan 0.000 0.451 64 A N 0.223 123.075 122.820 0.054 0.000 1.883 64 A HA -0.171 4.150 4.320 0.002 0.000 0.217 64 A C 2.463 180.050 177.584 0.005 0.000 1.186 64 A CA 2.348 54.404 52.037 0.032 0.000 0.624 64 A CB -0.922 18.102 19.000 0.040 0.000 0.822 64 A HN 0.583 nan 8.150 nan 0.000 0.444 65 A N -0.623 122.191 122.820 -0.011 0.000 1.883 65 A HA -0.044 4.277 4.320 0.002 0.000 0.217 65 A C 2.247 179.791 177.584 -0.068 0.000 1.186 65 A CA 1.932 53.946 52.037 -0.039 0.000 0.624 65 A CB -1.077 17.890 19.000 -0.055 0.000 0.822 65 A HN 0.447 nan 8.150 nan 0.000 0.444 66 V N 0.286 120.133 119.914 -0.111 0.000 2.332 66 V HA -0.301 3.820 4.120 0.002 0.000 0.248 66 V C 2.409 178.468 176.094 -0.058 0.000 1.055 66 V CA 2.370 64.580 62.300 -0.150 0.000 1.038 66 V CB -0.940 30.737 31.823 -0.244 0.000 0.651 66 V HN 0.658 nan 8.190 nan 0.000 0.450 67 E N 0.303 120.492 120.200 -0.018 0.000 2.110 67 E HA -0.202 4.149 4.350 0.002 0.000 0.193 67 E C 2.340 178.938 176.600 -0.003 0.000 0.988 67 E CA 1.281 57.683 56.400 0.004 0.000 0.804 67 E CB -0.351 29.359 29.700 0.018 0.000 0.745 67 E HN 0.621 nan 8.360 nan 0.000 0.458 68 A N 1.321 124.136 122.820 -0.008 0.000 1.877 68 A HA -0.277 4.044 4.320 0.002 0.000 0.216 68 A C 2.185 179.763 177.584 -0.010 0.000 1.186 68 A CA 1.769 53.803 52.037 -0.006 0.000 0.620 68 A CB -0.513 18.484 19.000 -0.005 0.000 0.822 68 A HN 0.122 nan 8.150 nan 0.000 0.443 69 Q N -0.128 119.658 119.800 -0.023 0.000 2.170 69 Q HA -0.038 4.303 4.340 0.002 0.000 0.203 69 Q C 1.775 177.762 176.000 -0.021 0.000 0.976 69 Q CA 1.392 57.179 55.803 -0.027 0.000 0.858 69 Q CB -0.581 28.127 28.738 -0.049 0.000 0.907 69 Q HN 0.660 nan 8.270 nan 0.000 0.433 70 L N -0.058 121.157 121.223 -0.014 0.000 2.261 70 L HA -0.178 4.163 4.340 0.002 0.000 0.216 70 L C 1.785 178.657 176.870 0.004 0.000 1.114 70 L CA 0.958 55.798 54.840 -0.001 0.000 0.777 70 L CB -0.212 41.854 42.059 0.011 0.000 0.910 70 L HN 0.128 nan 8.230 nan 0.000 0.440 71 K N -0.193 120.208 120.400 0.002 0.000 2.365 71 K HA -0.017 4.304 4.320 0.002 0.000 0.197 71 K C 1.688 178.291 176.600 0.005 0.000 1.042 71 K CA 0.706 56.996 56.287 0.005 0.000 0.987 71 K CB 0.224 32.727 32.500 0.006 0.000 0.779 71 K HN 0.401 nan 8.250 nan 0.000 0.484 72 K N 0.300 120.700 120.400 -0.000 0.000 2.157 72 K HA 0.130 4.451 4.320 0.002 0.000 0.207 72 K C 0.414 177.011 176.600 -0.004 0.000 1.030 72 K CA 0.496 56.783 56.287 -0.000 0.000 0.965 72 K CB 0.193 32.693 32.500 -0.001 0.000 0.877 72 K HN -0.008 nan 8.250 nan 0.000 0.460 73 L N -3.153 118.060 121.223 -0.018 0.000 2.789 73 L HA 0.269 4.610 4.340 0.002 0.000 0.258 73 L C 0.020 176.865 176.870 -0.043 0.000 0.966 73 L CA -0.607 54.219 54.840 -0.023 0.000 0.916 73 L CB 1.606 43.644 42.059 -0.035 0.000 1.475 73 L HN 0.045 nan 8.230 nan 0.000 0.418 74 S N -1.025 114.670 115.700 -0.009 0.000 2.524 74 S HA 0.410 4.881 4.470 0.002 0.000 0.222 74 S C 0.160 174.794 174.600 0.057 0.000 1.040 74 S CA 0.843 59.047 58.200 0.006 0.000 0.915 74 S CB -0.361 62.862 63.200 0.038 0.000 0.831 74 S HN 1.183 nan 8.310 nan 0.000 0.492 75 H N -0.348 118.691 119.070 -0.052 0.000 3.112 75 H HA 0.490 5.047 4.556 0.002 0.000 0.347 75 H C 0.053 175.401 175.328 0.033 0.000 1.188 75 H CA 0.325 56.373 56.048 -0.000 0.000 1.240 75 H CB 1.574 31.394 29.762 0.096 0.000 1.920 75 H HN 0.074 nan 8.280 nan 0.000 0.535 76 T N 0.277 114.453 114.554 -0.629 0.000 3.123 76 T HA 0.117 4.468 4.350 0.002 0.000 0.259 76 T C 0.203 174.679 174.700 -0.373 0.000 0.871 76 T CA 0.438 62.349 62.100 -0.314 0.000 0.857 76 T CB -0.557 68.294 68.868 -0.028 0.000 1.267 76 T HN 1.224 nan 8.240 nan 0.000 0.556 77 C N 1.754 120.792 119.300 -0.437 0.000 2.693 77 C HA -0.147 4.314 4.460 0.002 0.000 0.296 77 C C 1.043 176.101 174.990 0.113 0.000 0.793 77 C CA -0.559 58.434 59.018 -0.041 0.000 2.809 77 C CB -2.750 25.000 27.740 0.017 0.000 1.583 77 C HN 0.633 nan 8.230 nan 0.000 0.407 78 F N 3.712 123.710 119.950 0.079 0.000 2.063 78 F HA -0.259 4.269 4.527 0.002 0.000 0.298 78 F C 2.303 177.955 175.800 -0.246 0.000 1.105 78 F CA 2.737 60.569 58.000 -0.281 0.000 1.215 78 F CB -0.098 38.535 39.000 -0.612 0.000 0.972 78 F HN 0.865 nan 8.300 nan 0.000 0.483 79 Q N -0.759 119.022 119.800 -0.032 0.000 2.439 79 Q HA -0.117 4.224 4.340 0.002 0.000 0.211 79 Q C 1.686 177.598 176.000 -0.147 0.000 0.978 79 Q CA 1.670 57.419 55.803 -0.090 0.000 0.897 79 Q CB -0.610 28.148 28.738 0.034 0.000 0.956 79 Q HN 0.451 nan 8.270 nan 0.000 0.483 80 V N -0.150 119.679 119.914 -0.140 0.000 2.627 80 V HA 0.117 4.238 4.120 0.002 0.000 0.239 80 V C 0.327 176.327 176.094 -0.157 0.000 1.077 80 V CA 0.416 62.650 62.300 -0.110 0.000 1.103 80 V CB 0.470 32.264 31.823 -0.049 0.000 0.802 80 V HN 0.226 nan 8.190 nan 0.000 0.482 81 L N 0.666 121.782 121.223 -0.179 0.000 2.446 81 L HA 0.770 5.111 4.340 0.002 0.000 0.268 81 L C 0.022 176.722 176.870 -0.283 0.000 0.975 81 L CA -0.341 54.393 54.840 -0.177 0.000 0.848 81 L CB 0.951 42.971 42.059 -0.065 0.000 1.225 81 L HN 0.166 nan 8.230 nan 0.000 0.410 82 A N 3.730 126.227 122.820 -0.537 0.000 2.327 82 A HA 0.652 4.973 4.320 0.002 0.000 0.255 82 A C -1.124 176.307 177.584 -0.255 0.000 1.099 82 A CA 0.161 51.647 52.037 -0.918 0.000 0.801 82 A CB 0.256 18.577 19.000 -1.132 0.000 1.062 82 A HN 0.704 nan 8.150 nan 0.000 0.496 83 Y N -3.426 116.898 120.300 0.040 0.000 2.597 83 Y HA 0.586 5.137 4.550 0.002 0.000 0.340 83 Y C 0.446 176.492 175.900 0.244 0.000 1.097 83 Y CA -0.743 57.438 58.100 0.135 0.000 1.037 83 Y CB 1.185 39.731 38.460 0.143 0.000 1.305 83 Y HN 0.704 nan 8.280 nan 0.000 0.463 84 E N 0.956 121.345 120.200 0.314 0.000 2.107 84 E HA -0.013 4.338 4.350 0.002 0.000 0.191 84 E C -1.097 175.654 176.600 0.251 0.000 0.982 84 E CA 0.821 57.359 56.400 0.231 0.000 0.809 84 E CB -0.718 29.072 29.700 0.150 0.000 0.756 84 E HN 0.652 nan 8.360 nan 0.000 0.459 85 P HA -0.196 nan 4.420 nan 0.000 0.216 85 P C 0.799 178.248 177.300 0.249 0.000 1.153 85 P CA 1.186 64.430 63.100 0.240 0.000 0.858 85 P CB -0.169 31.673 31.700 0.236 0.000 0.789 86 Y N 0.018 120.429 120.300 0.184 0.000 2.097 86 Y HA -0.247 4.304 4.550 0.002 0.000 0.282 86 Y C 2.180 178.004 175.900 -0.127 0.000 1.152 86 Y CA 0.911 58.974 58.100 -0.062 0.000 1.136 86 Y CB -0.837 37.353 38.460 -0.451 0.000 0.975 86 Y HN -0.198 nan 8.280 nan 0.000 0.498 87 L N 1.140 122.524 121.223 0.268 0.000 2.012 87 L HA -0.244 4.097 4.340 0.002 0.000 0.210 87 L C 2.262 179.201 176.870 0.116 0.000 1.073 87 L CA 2.433 57.382 54.840 0.182 0.000 0.748 87 L CB -1.170 40.989 42.059 0.168 0.000 0.891 87 L HN 0.441 nan 8.230 nan 0.000 0.431 88 E N -0.917 119.346 120.200 0.105 0.000 2.058 88 E HA -0.277 4.074 4.350 0.002 0.000 0.194 88 E C 2.231 178.849 176.600 0.031 0.000 0.997 88 E CA 1.571 58.008 56.400 0.062 0.000 0.801 88 E CB -0.281 29.456 29.700 0.061 0.000 0.746 88 E HN 0.451 nan 8.360 nan 0.000 0.450 89 L N 0.626 121.862 121.223 0.021 0.000 2.042 89 L HA -0.200 4.141 4.340 0.002 0.000 0.210 89 L C 2.308 179.161 176.870 -0.028 0.000 1.076 89 L CA 1.643 56.468 54.840 -0.024 0.000 0.749 89 L CB -0.613 41.416 42.059 -0.050 0.000 0.893 89 L HN 0.319 nan 8.230 nan 0.000 0.432 90 C N -0.249 119.048 119.300 -0.006 0.000 2.432 90 C HA -0.154 4.307 4.460 0.002 0.000 0.277 90 C C 2.548 177.548 174.990 0.016 0.000 1.249 90 C CA 1.017 60.046 59.018 0.018 0.000 1.725 90 C CB -0.968 26.806 27.740 0.058 0.000 2.028 90 C HN 0.596 nan 8.230 nan 0.000 0.477 91 E N 0.700 120.912 120.200 0.021 0.000 2.085 91 E HA -0.190 4.161 4.350 0.002 0.000 0.194 91 E C 1.914 178.506 176.600 -0.012 0.000 0.994 91 E CA 1.313 57.719 56.400 0.011 0.000 0.801 91 E CB -0.191 29.520 29.700 0.018 0.000 0.743 91 E HN 0.649 nan 8.360 nan 0.000 0.453 92 I N 0.519 121.075 120.570 -0.023 0.000 2.252 92 I HA -0.247 3.924 4.170 0.002 0.000 0.245 92 I C 2.254 178.330 176.117 -0.068 0.000 1.102 92 I CA 0.676 61.950 61.300 -0.044 0.000 1.385 92 I CB -0.193 37.776 38.000 -0.051 0.000 1.064 92 I HN 0.181 nan 8.210 nan 0.000 0.414 93 M N 0.197 119.747 119.600 -0.082 0.000 2.229 93 M HA -0.158 4.323 4.480 0.002 0.000 0.264 93 M C 1.843 178.091 176.300 -0.087 0.000 1.063 93 M CA 1.604 56.833 55.300 -0.119 0.000 1.114 93 M CB -1.729 30.786 32.600 -0.141 0.000 1.387 93 M HN 0.318 nan 8.290 nan 0.000 0.420 94 N N -0.273 118.398 118.700 -0.049 0.000 2.205 94 N HA -0.193 4.548 4.740 0.002 0.000 0.186 94 N C 1.705 177.163 175.510 -0.086 0.000 1.015 94 N CA 0.872 53.892 53.050 -0.050 0.000 0.862 94 N CB 0.082 38.559 38.487 -0.018 0.000 0.986 94 N HN 0.410 nan 8.380 nan 0.000 0.429 95 Q N 0.555 120.308 119.800 -0.078 0.000 2.226 95 Q HA 0.083 4.424 4.340 0.002 0.000 0.199 95 Q C 1.740 177.685 176.000 -0.092 0.000 0.945 95 Q CA 0.714 56.467 55.803 -0.083 0.000 0.861 95 Q CB 0.045 28.749 28.738 -0.057 0.000 0.953 95 Q HN 0.242 nan 8.270 nan 0.000 0.490 96 K N 0.666 121.020 120.400 -0.077 0.000 2.148 96 K HA 0.026 4.347 4.320 0.002 0.000 0.204 96 K C 0.729 177.296 176.600 -0.056 0.000 1.050 96 K CA 0.253 56.515 56.287 -0.042 0.000 0.942 96 K CB -0.200 32.291 32.500 -0.014 0.000 0.724 96 K HN 0.037 nan 8.250 nan 0.000 0.446 97 V N 5.382 125.182 119.914 -0.191 0.000 2.521 97 V HA 0.032 4.153 4.120 0.002 0.000 0.286 97 V C -1.988 173.928 176.094 -0.297 0.000 1.034 97 V CA -1.473 60.575 62.300 -0.420 0.000 1.045 97 V CB 0.667 32.189 31.823 -0.502 0.000 0.974 97 V HN 0.158 nan 8.190 nan 0.000 0.480 98 P HA 0.190 nan 4.420 nan 0.000 0.266 98 P C 0.139 177.275 177.300 -0.274 0.000 1.186 98 P CA 0.552 63.538 63.100 -0.190 0.000 0.767 98 P CB 0.655 32.294 31.700 -0.101 0.000 0.820 99 G N 1.641 110.228 108.800 -0.354 0.000 2.661 99 G HA2 -0.022 3.939 3.960 0.002 0.000 0.262 99 G HA3 -0.022 3.939 3.960 0.002 0.000 0.262 99 G C -0.955 173.356 174.900 -0.982 0.000 1.310 99 G CA -0.763 43.895 45.100 -0.737 0.000 1.160 99 G HN 0.574 nan 8.290 nan 0.000 0.598 100 D N 1.543 121.620 120.400 -0.538 0.000 2.600 100 D HA 0.550 5.191 4.640 0.002 0.000 0.226 100 D C 0.297 176.525 176.300 -0.120 0.000 1.119 100 D CA 0.442 54.279 54.000 -0.271 0.000 1.051 100 D CB -0.711 40.059 40.800 -0.051 0.000 1.106 100 D HN 0.679 nan 8.370 nan 0.000 0.491 101 F N -0.806 119.133 119.950 -0.018 0.000 2.842 101 F HA 0.553 5.081 4.527 0.002 0.000 0.319 101 F C -0.860 174.930 175.800 -0.016 0.000 1.159 101 F CA -1.937 56.053 58.000 -0.015 0.000 0.902 101 F CB -0.001 38.990 39.000 -0.015 0.000 1.311 101 F HN -0.053 nan 8.300 nan 0.000 0.453 102 A N 1.695 124.673 122.820 0.263 0.000 2.540 102 A HA 0.550 4.871 4.320 0.002 0.000 0.239 102 A C -0.284 177.428 177.584 0.214 0.000 1.061 102 A CA -0.041 52.090 52.037 0.157 0.000 0.758 102 A CB -0.021 19.047 19.000 0.113 0.000 0.991 102 A HN 0.684 nan 8.150 nan 0.000 0.502 103 K N 1.336 121.795 120.400 0.099 0.000 2.480 103 K HA 0.637 4.958 4.320 0.002 0.000 0.258 103 K C -1.105 175.532 176.600 0.061 0.000 0.990 103 K CA -0.859 55.486 56.287 0.097 0.000 0.857 103 K CB 2.491 35.007 32.500 0.027 0.000 1.384 103 K HN 0.704 nan 8.250 nan 0.000 0.446 104 K N 0.629 121.067 120.400 0.063 0.000 2.508 104 K HA 0.458 4.779 4.320 0.002 0.000 0.260 104 K C -1.294 175.341 176.600 0.058 0.000 0.949 104 K CA -0.760 55.560 56.287 0.054 0.000 0.834 104 K CB 2.529 35.060 32.500 0.052 0.000 1.365 104 K HN 0.473 nan 8.250 nan 0.000 0.437 105 T N 1.692 116.284 114.554 0.064 0.000 2.861 105 T HA 0.432 4.783 4.350 0.002 0.000 0.287 105 T C -1.423 173.315 174.700 0.064 0.000 1.003 105 T CA -0.677 61.469 62.100 0.076 0.000 0.977 105 T CB 1.223 70.156 68.868 0.108 0.000 0.996 105 T HN 0.351 nan 8.240 nan 0.000 0.448 106 L N 3.677 124.917 121.223 0.028 0.000 2.329 106 L HA 0.720 5.061 4.340 0.002 0.000 0.279 106 L C -1.580 175.239 176.870 -0.084 0.000 1.014 106 L CA -0.632 54.219 54.840 0.019 0.000 0.814 106 L CB 0.979 43.044 42.059 0.010 0.000 1.257 106 L HN 0.598 nan 8.230 nan 0.000 0.424 107 L N 6.013 127.148 121.223 -0.146 0.000 2.313 107 L HA 0.695 5.036 4.340 0.002 0.000 0.283 107 L C 0.035 176.839 176.870 -0.110 0.000 1.013 107 L CA -0.772 53.889 54.840 -0.299 0.000 0.816 107 L CB 1.651 43.202 42.059 -0.847 0.000 1.236 107 L HN 0.675 nan 8.230 nan 0.000 0.419 108 V N -0.145 119.716 119.914 -0.088 0.000 4.198 108 V HA 0.578 4.699 4.120 0.002 0.000 0.288 108 V C 0.399 176.513 176.094 0.032 0.000 1.363 108 V CA -0.183 62.119 62.300 0.003 0.000 0.908 108 V CB 1.413 33.227 31.823 -0.015 0.000 1.293 108 V HN 0.694 nan 8.190 nan 0.000 0.463 109 T N 0.364 114.956 114.554 0.064 0.000 3.028 109 T HA 0.264 4.615 4.350 0.002 0.000 0.250 109 T C 0.646 175.384 174.700 0.064 0.000 0.979 109 T CA 0.905 63.060 62.100 0.091 0.000 1.004 109 T CB 0.189 69.155 68.868 0.162 0.000 1.120 109 T HN 1.078 nan 8.240 nan 0.000 0.482 110 T N -1.178 113.407 114.554 0.051 0.000 2.930 110 T HA 0.635 4.986 4.350 0.002 0.000 0.290 110 T C 1.553 176.267 174.700 0.023 0.000 1.052 110 T CA -0.057 62.070 62.100 0.045 0.000 1.017 110 T CB 1.613 70.515 68.868 0.057 0.000 1.137 110 T HN 0.023 nan 8.240 nan 0.000 0.511 111 G N 0.792 109.614 108.800 0.038 0.000 2.418 111 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 111 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 111 G C 1.766 176.688 174.900 0.037 0.000 1.158 111 G CA 1.251 46.374 45.100 0.039 0.000 0.771 111 G HN 1.055 nan 8.290 nan 0.000 0.545 112 S N 0.634 116.359 115.700 0.042 0.000 2.368 112 S HA -0.094 4.377 4.470 0.002 0.000 0.225 112 S C 1.981 176.598 174.600 0.027 0.000 1.030 112 S CA 1.660 59.881 58.200 0.034 0.000 0.999 112 S CB -0.380 62.838 63.200 0.029 0.000 0.844 112 S HN 0.571 nan 8.310 nan 0.000 0.459 113 E N 1.719 121.931 120.200 0.021 0.000 2.106 113 E HA -0.030 4.321 4.350 0.002 0.000 0.192 113 E C 2.497 179.085 176.600 -0.020 0.000 0.984 113 E CA 0.916 57.321 56.400 0.009 0.000 0.806 113 E CB -0.447 29.264 29.700 0.020 0.000 0.750 113 E HN 0.707 nan 8.360 nan 0.000 0.458 114 A N 1.108 123.903 122.820 -0.042 0.000 1.865 114 A HA -0.179 4.142 4.320 0.002 0.000 0.217 114 A C 2.530 180.083 177.584 -0.052 0.000 1.191 114 A CA 1.487 53.469 52.037 -0.092 0.000 0.623 114 A CB -0.843 18.071 19.000 -0.143 0.000 0.826 114 A HN 0.126 nan 8.150 nan 0.000 0.444 115 V N 0.293 120.201 119.914 -0.010 0.000 2.407 115 V HA -0.225 3.896 4.120 0.002 0.000 0.248 115 V C 2.555 178.649 176.094 0.001 0.000 1.055 115 V CA 2.071 64.376 62.300 0.009 0.000 1.049 115 V CB -0.782 31.069 31.823 0.047 0.000 0.662 115 V HN 0.528 nan 8.190 nan 0.000 0.455 116 E N 0.435 120.636 120.200 0.002 0.000 2.038 116 E HA -0.212 4.139 4.350 0.002 0.000 0.195 116 E C 2.125 178.684 176.600 -0.069 0.000 1.000 116 E CA 1.352 57.733 56.400 -0.031 0.000 0.803 116 E CB -0.449 29.240 29.700 -0.018 0.000 0.750 116 E HN 0.627 nan 8.360 nan 0.000 0.448 117 N N 0.578 119.248 118.700 -0.051 0.000 2.244 117 N HA -0.110 4.631 4.740 0.002 0.000 0.183 117 N C 1.785 177.264 175.510 -0.052 0.000 1.016 117 N CA 1.057 54.075 53.050 -0.052 0.000 0.866 117 N CB -0.069 38.392 38.487 -0.044 0.000 0.980 117 N HN 0.094 nan 8.380 nan 0.000 0.430 118 A N 0.783 123.575 122.820 -0.047 0.000 1.930 118 A HA -0.041 4.280 4.320 0.002 0.000 0.217 118 A C 2.499 180.064 177.584 -0.031 0.000 1.175 118 A CA 0.985 53.002 52.037 -0.034 0.000 0.627 118 A CB -0.501 18.485 19.000 -0.024 0.000 0.815 118 A HN 0.091 nan 8.150 nan 0.000 0.443 119 V N 0.053 119.939 119.914 -0.046 0.000 2.379 119 V HA -0.205 3.916 4.120 0.002 0.000 0.245 119 V C 2.387 178.428 176.094 -0.088 0.000 1.044 119 V CA 2.071 64.337 62.300 -0.057 0.000 1.036 119 V CB -0.572 31.200 31.823 -0.085 0.000 0.664 119 V HN 0.513 nan 8.190 nan 0.000 0.453 120 K N -0.087 120.246 120.400 -0.111 0.000 2.063 120 K HA -0.147 4.174 4.320 0.002 0.000 0.208 120 K C 2.048 178.614 176.600 -0.057 0.000 1.048 120 K CA 1.681 57.909 56.287 -0.098 0.000 0.928 120 K CB -0.319 32.127 32.500 -0.090 0.000 0.713 120 K HN 0.390 nan 8.250 nan 0.000 0.442 121 I N 0.916 121.460 120.570 -0.043 0.000 2.142 121 I HA -0.269 3.902 4.170 0.002 0.000 0.240 121 I C 2.525 178.629 176.117 -0.020 0.000 1.078 121 I CA 1.131 62.415 61.300 -0.026 0.000 1.343 121 I CB -0.396 37.593 38.000 -0.018 0.000 1.046 121 I HN 0.139 nan 8.210 nan 0.000 0.405 122 A N 0.843 123.652 122.820 -0.018 0.000 1.940 122 A HA -0.222 4.099 4.320 0.002 0.000 0.219 122 A C 2.368 179.947 177.584 -0.009 0.000 1.176 122 A CA 1.629 53.661 52.037 -0.007 0.000 0.631 122 A CB -0.583 18.421 19.000 0.006 0.000 0.814 122 A HN 0.353 nan 8.150 nan 0.000 0.446 123 R N -0.679 119.810 120.500 -0.019 0.000 2.073 123 R HA 0.018 4.359 4.340 0.002 0.000 0.229 123 R C 2.471 178.760 176.300 -0.018 0.000 1.120 123 R CA 1.127 57.217 56.100 -0.017 0.000 0.967 123 R CB -0.434 29.847 30.300 -0.032 0.000 0.862 123 R HN 0.484 nan 8.270 nan 0.000 0.436 124 A N 1.193 123.999 122.820 -0.022 0.000 1.969 124 A HA -0.034 4.287 4.320 0.002 0.000 0.218 124 A C 2.286 179.860 177.584 -0.016 0.000 1.169 124 A CA 1.524 53.549 52.037 -0.019 0.000 0.635 124 A CB -0.434 18.554 19.000 -0.020 0.000 0.810 124 A HN 0.381 nan 8.150 nan 0.000 0.445 125 A N -0.575 122.236 122.820 -0.016 0.000 2.014 125 A HA 0.022 4.343 4.320 0.002 0.000 0.218 125 A C 2.246 179.820 177.584 -0.017 0.000 1.163 125 A CA 2.126 54.153 52.037 -0.016 0.000 0.652 125 A CB -0.724 18.267 19.000 -0.016 0.000 0.808 125 A HN 0.720 nan 8.150 nan 0.000 0.449 126 T N -5.464 109.082 114.554 -0.013 0.000 2.990 126 T HA 0.174 4.525 4.350 0.002 0.000 0.250 126 T C 0.545 175.237 174.700 -0.014 0.000 1.041 126 T CA 0.498 62.591 62.100 -0.013 0.000 1.010 126 T CB 0.125 68.989 68.868 -0.006 0.000 1.003 126 T HN 0.265 nan 8.240 nan 0.000 0.499 127 K N 1.044 121.436 120.400 -0.013 0.000 3.167 127 K HA -0.121 4.200 4.320 0.002 0.000 0.272 127 K C -0.384 176.208 176.600 -0.013 0.000 1.137 127 K CA 0.540 56.819 56.287 -0.014 0.000 0.800 127 K CB -1.773 30.718 32.500 -0.016 0.000 1.253 127 K HN 0.621 nan 8.250 nan 0.000 0.497 128 R N -1.098 119.397 120.500 -0.008 0.000 2.888 128 R HA 0.475 4.816 4.340 0.002 0.000 0.266 128 R C 0.763 177.069 176.300 0.010 0.000 1.020 128 R CA -0.661 55.437 56.100 -0.004 0.000 0.963 128 R CB 1.372 31.672 30.300 -0.002 0.000 1.197 128 R HN -0.059 nan 8.270 nan 0.000 0.481 129 S N -0.514 115.196 115.700 0.018 0.000 2.524 129 S HA 0.142 4.613 4.470 0.002 0.000 0.222 129 S C 0.703 175.371 174.600 0.114 0.000 1.040 129 S CA -0.117 58.114 58.200 0.050 0.000 0.915 129 S CB 1.001 64.228 63.200 0.044 0.000 0.831 129 S HN 0.744 nan 8.310 nan 0.000 0.492 130 G N 2.056 110.926 108.800 0.118 0.000 2.507 130 G HA2 0.501 4.462 3.960 0.002 0.000 0.271 130 G HA3 0.501 4.462 3.960 0.002 0.000 0.271 130 G C -0.322 174.708 174.900 0.217 0.000 1.189 130 G CA -0.116 45.120 45.100 0.227 0.000 0.859 130 G HN 0.307 nan 8.290 nan 0.000 0.542 131 T N -1.998 112.712 114.554 0.261 0.000 2.900 131 T HA 0.654 5.005 4.350 0.002 0.000 0.303 131 T C -0.637 174.162 174.700 0.164 0.000 1.142 131 T CA -0.713 61.499 62.100 0.186 0.000 1.007 131 T CB 1.685 70.666 68.868 0.187 0.000 1.156 131 T HN 0.379 nan 8.240 nan 0.000 0.490 132 I N 1.554 122.170 120.570 0.077 0.000 2.433 132 I HA 0.727 4.898 4.170 0.002 0.000 0.292 132 I C 0.113 176.171 176.117 -0.100 0.000 1.001 132 I CA -0.975 60.309 61.300 -0.026 0.000 1.119 132 I CB 1.753 39.678 38.000 -0.124 0.000 1.289 132 I HN 1.062 nan 8.210 nan 0.000 0.438 133 A N 5.478 128.210 122.820 -0.147 0.000 2.485 133 A HA 0.893 5.214 4.320 0.002 0.000 0.292 133 A C -1.374 176.116 177.584 -0.157 0.000 1.147 133 A CA -0.423 51.604 52.037 -0.016 0.000 0.750 133 A CB 1.172 20.235 19.000 0.106 0.000 1.331 133 A HN 0.468 nan 8.150 nan 0.000 0.419 134 F N 0.472 120.551 119.950 0.216 0.000 2.497 134 F HA 0.526 5.054 4.527 0.002 0.000 0.331 134 F C 1.315 177.197 175.800 0.136 0.000 1.060 134 F CA -0.248 57.873 58.000 0.202 0.000 0.989 134 F CB 1.538 40.750 39.000 0.353 0.000 1.245 134 F HN 0.573 nan 8.300 nan 0.000 0.486 135 S N -0.034 115.842 115.700 0.293 0.000 2.560 135 S HA 0.402 4.873 4.470 0.002 0.000 0.284 135 S C 1.042 175.700 174.600 0.097 0.000 1.327 135 S CA -0.084 58.198 58.200 0.137 0.000 1.055 135 S CB 0.572 63.828 63.200 0.094 0.000 0.868 135 S HN 1.551 nan 8.310 nan 0.000 0.506 136 G N 1.148 109.960 108.800 0.020 0.000 2.212 136 G HA2 -0.122 3.839 3.960 0.002 0.000 0.266 136 G HA3 -0.122 3.839 3.960 0.002 0.000 0.266 136 G C 0.382 175.277 174.900 -0.009 0.000 0.978 136 G CA 0.162 45.248 45.100 -0.024 0.000 0.632 136 G HN 1.663 nan 8.290 nan 0.000 0.537 137 A N -0.567 122.271 122.820 0.030 0.000 2.425 137 A HA 0.619 4.940 4.320 0.002 0.000 0.242 137 A C -0.363 177.149 177.584 -0.120 0.000 1.077 137 A CA 0.523 52.530 52.037 -0.051 0.000 0.781 137 A CB 0.543 19.598 19.000 0.091 0.000 1.020 137 A HN 1.499 nan 8.150 nan 0.000 0.494 138 Y N 0.968 120.990 120.300 -0.463 0.000 2.354 138 Y HA 0.476 5.027 4.550 0.002 0.000 0.330 138 Y C 0.171 175.745 175.900 -0.544 0.000 1.011 138 Y CA -0.496 57.375 58.100 -0.382 0.000 1.099 138 Y CB 1.373 39.697 38.460 -0.227 0.000 1.179 138 Y HN 0.797 nan 8.280 nan 0.000 0.442 139 H N 3.625 122.420 119.070 -0.459 0.000 3.233 139 H HA 0.487 5.044 4.556 0.001 0.000 0.263 139 H C 0.543 175.674 175.328 -0.328 0.000 1.168 139 H CA 0.459 56.364 56.048 -0.238 0.000 1.159 139 H CB 1.328 31.031 29.762 -0.097 0.000 1.593 139 H HN 0.840 nan 8.280 nan 0.000 0.580 140 G N 0.617 109.010 108.800 -0.679 0.000 2.351 140 G HA2 -0.041 3.920 3.960 0.002 0.000 0.353 140 G HA3 -0.041 3.920 3.960 0.002 0.000 0.353 140 G C -0.346 174.321 174.900 -0.388 0.000 1.358 140 G CA -0.965 43.908 45.100 -0.378 0.000 0.995 140 G HN 0.133 nan 8.290 nan 0.000 0.611 141 R N -0.321 120.082 120.500 -0.162 0.000 2.432 141 R HA 0.243 4.584 4.340 0.002 0.000 0.260 141 R C 1.266 177.539 176.300 -0.044 0.000 0.935 141 R CA 0.563 56.599 56.100 -0.107 0.000 1.080 141 R CB 0.547 30.828 30.300 -0.033 0.000 1.155 141 R HN 0.771 nan 8.270 nan 0.000 0.531 142 T N -2.620 111.931 114.554 -0.005 0.000 2.828 142 T HA 0.070 4.421 4.350 0.002 0.000 0.290 142 T C 0.972 175.723 174.700 0.085 0.000 1.019 142 T CA -0.446 61.697 62.100 0.073 0.000 1.031 142 T CB 1.082 70.012 68.868 0.103 0.000 1.001 142 T HN 0.104 nan 8.240 nan 0.000 0.531 143 H N -0.335 118.757 119.070 0.036 0.000 2.265 143 H HA -0.104 4.453 4.556 0.002 0.000 0.293 143 H C 1.702 177.049 175.328 0.032 0.000 1.089 143 H CA 2.798 58.864 56.048 0.031 0.000 1.244 143 H CB -0.596 29.191 29.762 0.043 0.000 1.355 143 H HN 0.774 nan 8.280 nan 0.000 0.485 144 Y N 1.095 121.457 120.300 0.103 0.000 2.181 144 Y HA -0.249 4.302 4.550 0.001 0.000 0.288 144 Y C 2.707 178.603 175.900 -0.007 0.000 1.146 144 Y CA 1.911 60.029 58.100 0.031 0.000 1.164 144 Y CB -0.417 38.052 38.460 0.015 0.000 0.982 144 Y HN 0.377 nan 8.280 nan 0.000 0.515 145 T N -1.824 112.793 114.554 0.105 0.000 2.995 145 T HA -0.135 4.216 4.350 0.002 0.000 0.269 145 T C 1.888 176.513 174.700 -0.126 0.000 1.091 145 T CA 1.291 63.389 62.100 -0.004 0.000 1.128 145 T CB -0.647 68.223 68.868 0.004 0.000 0.891 145 T HN 0.370 nan 8.240 nan 0.000 0.492 146 L N 0.600 121.748 121.223 -0.126 0.000 2.109 146 L HA 0.131 4.472 4.340 0.002 0.000 0.207 146 L C 3.261 180.052 176.870 -0.131 0.000 1.086 146 L CA 0.960 55.718 54.840 -0.138 0.000 0.760 146 L CB -0.697 41.299 42.059 -0.106 0.000 0.910 146 L HN 0.352 nan 8.230 nan 0.000 0.437 147 A N 0.251 122.961 122.820 -0.185 0.000 1.902 147 A HA -0.182 4.139 4.320 0.002 0.000 0.217 147 A C 2.228 179.679 177.584 -0.222 0.000 1.181 147 A CA 1.475 53.367 52.037 -0.241 0.000 0.623 147 A CB -0.680 18.079 19.000 -0.402 0.000 0.818 147 A HN 0.358 nan 8.150 nan 0.000 0.443 148 L N -0.338 120.746 121.223 -0.230 0.000 2.141 148 L HA -0.059 4.282 4.340 0.002 0.000 0.209 148 L C 0.677 177.614 176.870 0.112 0.000 1.094 148 L CA 0.542 55.341 54.840 -0.068 0.000 0.763 148 L CB -0.635 41.397 42.059 -0.044 0.000 0.908 148 L HN 0.196 nan 8.230 nan 0.000 0.437 149 T N 0.632 115.184 114.554 -0.003 0.000 2.817 149 T HA 0.140 4.491 4.350 0.002 0.000 0.295 149 T C 0.852 175.561 174.700 0.014 0.000 0.958 149 T CA -0.051 62.014 62.100 -0.058 0.000 1.157 149 T CB 0.954 69.679 68.868 -0.239 0.000 0.898 149 T HN 0.340 nan 8.240 nan 0.000 0.536 150 G N 3.484 112.311 108.800 0.045 0.000 3.401 150 G HA2 0.356 4.317 3.960 0.002 0.000 0.251 150 G HA3 0.356 4.317 3.960 0.002 0.000 0.251 150 G C 0.021 174.949 174.900 0.047 0.000 0.960 150 G CA -0.256 44.871 45.100 0.045 0.000 1.900 150 G HN 0.626 nan 8.290 nan 0.000 0.645 151 K N 0.963 121.412 120.400 0.082 0.000 2.610 151 K HA 0.193 4.514 4.320 0.002 0.000 0.274 151 K C 0.005 176.672 176.600 0.111 0.000 1.049 151 K CA -0.644 55.697 56.287 0.089 0.000 0.945 151 K CB 1.237 33.847 32.500 0.182 0.000 1.313 151 K HN -0.074 nan 8.250 nan 0.000 0.463 152 V N 2.076 122.004 119.914 0.024 0.000 2.446 152 V HA -0.019 4.102 4.120 0.002 0.000 0.244 152 V C 0.655 176.732 176.094 -0.028 0.000 1.039 152 V CA 0.951 63.260 62.300 0.014 0.000 1.045 152 V CB -0.284 31.535 31.823 -0.008 0.000 0.681 152 V HN 0.686 nan 8.190 nan 0.000 0.459 153 N N 0.867 119.519 118.700 -0.080 0.000 2.419 153 N HA 0.256 4.997 4.740 0.002 0.000 0.277 153 N C -1.672 173.661 175.510 -0.295 0.000 1.006 153 N CA -1.727 51.246 53.050 -0.128 0.000 0.923 153 N CB 1.992 40.442 38.487 -0.062 0.000 1.140 153 N HN 0.010 nan 8.380 nan 0.000 0.488 154 P HA 0.021 nan 4.420 nan 0.000 0.259 154 P C 0.597 177.841 177.300 -0.093 0.000 1.233 154 P CA 0.392 63.370 63.100 -0.203 0.000 0.827 154 P CB 0.225 31.834 31.700 -0.152 0.000 1.154 155 Y N 2.419 122.743 120.300 0.040 0.000 2.038 155 Y HA -0.271 4.280 4.550 0.002 0.000 0.266 155 Y C 2.258 178.148 175.900 -0.016 0.000 1.220 155 Y CA 1.564 59.682 58.100 0.031 0.000 1.107 155 Y CB -1.283 37.210 38.460 0.055 0.000 0.932 155 Y HN 0.107 nan 8.280 nan 0.000 0.500 156 S N -0.696 115.077 115.700 0.122 0.000 2.575 156 S HA 0.567 5.038 4.470 0.002 0.000 0.237 156 S C 0.360 174.958 174.600 -0.003 0.000 0.975 156 S CA -0.302 57.911 58.200 0.023 0.000 0.960 156 S CB 0.041 63.238 63.200 -0.006 0.000 0.822 156 S HN 0.372 nan 8.310 nan 0.000 0.472 157 A N 1.198 124.017 122.820 -0.003 0.000 2.522 157 A HA 0.545 4.866 4.320 0.002 0.000 0.256 157 A C 1.573 179.148 177.584 -0.015 0.000 1.086 157 A CA 0.324 52.350 52.037 -0.017 0.000 0.763 157 A CB -0.992 17.989 19.000 -0.031 0.000 1.024 157 A HN 1.552 nan 8.150 nan 0.000 0.502 158 G N 1.842 110.633 108.800 -0.015 0.000 2.179 158 G HA2 -0.310 3.651 3.960 0.002 0.000 0.260 158 G HA3 -0.310 3.651 3.960 0.002 0.000 0.260 158 G C 0.699 175.594 174.900 -0.009 0.000 0.977 158 G CA 0.820 45.914 45.100 -0.011 0.000 0.641 158 G HN 0.733 nan 8.290 nan 0.000 0.533 159 M N 0.550 120.141 119.600 -0.015 0.000 2.495 159 M HA 0.440 4.921 4.480 0.002 0.000 0.237 159 M C 1.432 177.727 176.300 -0.007 0.000 1.131 159 M CA 1.111 56.401 55.300 -0.016 0.000 1.032 159 M CB 0.398 32.970 32.600 -0.046 0.000 1.513 159 M HN 1.420 nan 8.290 nan 0.000 0.488 160 G N 1.199 109.994 108.800 -0.009 0.000 2.631 160 G HA2 -0.156 3.805 3.960 0.002 0.000 0.504 160 G HA3 -0.156 3.805 3.960 0.002 0.000 0.504 160 G C -0.866 174.026 174.900 -0.013 0.000 1.306 160 G CA -1.154 43.943 45.100 -0.005 0.000 0.897 160 G HN 0.198 nan 8.290 nan 0.000 0.520 161 L N 0.693 121.908 121.223 -0.012 0.000 2.397 161 L HA 0.420 4.761 4.340 0.002 0.000 0.271 161 L C 1.341 178.200 176.870 -0.018 0.000 1.148 161 L CA -0.711 54.114 54.840 -0.025 0.000 0.825 161 L CB 0.703 42.743 42.059 -0.032 0.000 1.117 161 L HN 0.520 nan 8.230 nan 0.000 0.456 162 M N 2.233 121.810 119.600 -0.038 0.000 2.197 162 M HA 0.349 4.830 4.480 0.002 0.000 0.305 162 M C -1.906 174.367 176.300 -0.046 0.000 1.162 162 M CA -2.085 53.200 55.300 -0.024 0.000 1.099 162 M CB -0.544 32.015 32.600 -0.067 0.000 1.430 162 M HN 0.256 nan 8.290 nan 0.000 0.481 163 P HA -0.005 nan 4.420 nan 0.000 0.265 163 P C 0.030 177.235 177.300 -0.159 0.000 1.167 163 P CA 0.369 63.438 63.100 -0.052 0.000 0.760 163 P CB 0.166 31.889 31.700 0.039 0.000 0.783 164 G N 0.705 109.374 108.800 -0.218 0.000 2.525 164 G HA2 0.228 4.189 3.960 0.002 0.000 0.287 164 G HA3 0.228 4.189 3.960 0.002 0.000 0.287 164 G C -0.530 174.195 174.900 -0.293 0.000 1.350 164 G CA -0.611 44.288 45.100 -0.335 0.000 1.039 164 G HN 0.804 nan 8.290 nan 0.000 0.513 165 H N -3.421 115.488 119.070 -0.269 0.000 2.826 165 H HA -0.139 4.418 4.556 0.002 0.000 0.306 165 H C -0.790 174.321 175.328 -0.362 0.000 1.235 165 H CA 0.012 55.906 56.048 -0.257 0.000 1.150 165 H CB -1.638 28.158 29.762 0.057 0.000 1.409 165 H HN 0.257 nan 8.280 nan 0.000 0.420 166 V N 1.586 121.136 119.914 -0.607 0.000 2.525 166 V HA 0.350 4.471 4.120 0.002 0.000 0.299 166 V C -0.387 175.311 176.094 -0.660 0.000 1.034 166 V CA -0.748 61.300 62.300 -0.420 0.000 0.863 166 V CB 1.146 32.752 31.823 -0.362 0.000 0.999 166 V HN 0.206 nan 8.190 nan 0.000 0.423 167 Y N 2.996 123.269 120.300 -0.045 0.000 2.487 167 Y HA 0.786 5.337 4.550 0.002 0.000 0.337 167 Y C 0.278 176.109 175.900 -0.114 0.000 1.076 167 Y CA -1.000 57.062 58.100 -0.065 0.000 1.115 167 Y CB 1.391 39.816 38.460 -0.058 0.000 1.235 167 Y HN 0.512 nan 8.280 nan 0.000 0.468 168 R N 1.443 121.956 120.500 0.020 0.000 2.294 168 R HA 0.805 5.146 4.340 0.002 0.000 0.319 168 R C -1.262 174.980 176.300 -0.097 0.000 0.984 168 R CA -0.404 55.665 56.100 -0.052 0.000 0.861 168 R CB 0.696 30.983 30.300 -0.022 0.000 1.104 168 R HN 0.821 nan 8.270 nan 0.000 0.451 169 A N 4.469 127.159 122.820 -0.216 0.000 2.354 169 A HA 0.608 4.929 4.320 0.002 0.000 0.321 169 A C -1.011 176.576 177.584 0.005 0.000 1.125 169 A CA -0.850 51.046 52.037 -0.235 0.000 0.799 169 A CB 1.021 19.653 19.000 -0.614 0.000 1.293 169 A HN 0.659 nan 8.150 nan 0.000 0.452 170 L N 1.283 122.583 121.223 0.128 0.000 2.305 170 L HA 0.255 4.596 4.340 0.002 0.000 0.281 170 L C -0.582 176.524 176.870 0.394 0.000 1.085 170 L CA -0.307 54.664 54.840 0.219 0.000 0.813 170 L CB 0.705 42.834 42.059 0.117 0.000 1.157 170 L HN 0.786 nan 8.230 nan 0.000 0.436 171 Y N 5.751 126.179 120.300 0.214 0.000 2.335 171 Y HA 0.226 4.777 4.550 0.002 0.000 0.331 171 Y C -1.757 174.029 175.900 -0.190 0.000 1.094 171 Y CA -1.884 56.212 58.100 -0.008 0.000 1.253 171 Y CB 1.016 39.447 38.460 -0.049 0.000 1.203 171 Y HN 0.359 nan 8.280 nan 0.000 0.508 172 P HA -0.027 nan 4.420 nan 0.000 0.262 172 P C -0.803 176.427 177.300 -0.117 0.000 1.199 172 P CA 0.269 63.117 63.100 -0.420 0.000 0.763 172 P CB 0.445 31.616 31.700 -0.881 0.000 0.790 173 C N 6.717 125.983 119.300 -0.056 0.000 3.430 173 C HA 0.317 4.778 4.460 0.002 0.000 0.268 173 C C -1.545 173.442 174.990 -0.006 0.000 1.101 173 C CA -1.732 57.260 59.018 -0.045 0.000 1.286 173 C CB -0.043 27.583 27.740 -0.190 0.000 1.795 173 C HN 0.353 nan 8.230 nan 0.000 0.569 174 P HA -0.161 nan 4.420 nan 0.000 0.217 174 P C 1.682 178.986 177.300 0.008 0.000 1.148 174 P CA 1.045 64.153 63.100 0.014 0.000 0.828 174 P CB 0.101 31.813 31.700 0.019 0.000 0.783 175 L N -0.911 120.316 121.223 0.006 0.000 2.081 175 L HA -0.166 4.175 4.340 0.002 0.000 0.212 175 L C 1.129 177.870 176.870 -0.216 0.000 1.080 175 L CA 2.025 56.827 54.840 -0.064 0.000 0.754 175 L CB -1.130 40.916 42.059 -0.021 0.000 0.893 175 L HN 0.169 nan 8.230 nan 0.000 0.433 176 H N -0.503 118.594 119.070 0.046 0.000 2.507 176 H HA 0.367 4.924 4.556 0.002 0.000 0.271 176 H C 1.217 176.552 175.328 0.012 0.000 1.224 176 H CA 0.231 56.299 56.048 0.033 0.000 1.000 176 H CB -0.362 29.412 29.762 0.021 0.000 1.663 176 H HN 0.360 nan 8.280 nan 0.000 0.548 177 G N 1.708 110.551 108.800 0.072 0.000 2.321 177 G HA2 -0.284 3.677 3.960 0.002 0.000 0.287 177 G HA3 -0.284 3.677 3.960 0.002 0.000 0.287 177 G C 0.186 175.114 174.900 0.046 0.000 1.018 177 G CA 0.254 45.383 45.100 0.048 0.000 0.855 177 G HN 0.491 nan 8.290 nan 0.000 0.507 178 I N 1.609 122.203 120.570 0.040 0.000 2.420 178 I HA 0.322 4.493 4.170 0.002 0.000 0.282 178 I C 0.797 176.915 176.117 0.002 0.000 1.019 178 I CA -0.489 60.826 61.300 0.025 0.000 1.130 178 I CB 1.545 39.559 38.000 0.024 0.000 1.262 178 I HN 0.279 nan 8.210 nan 0.000 0.454 179 S N 3.746 119.452 115.700 0.010 0.000 2.632 179 S HA 0.278 4.748 4.470 0.002 0.000 0.267 179 S C 0.911 175.510 174.600 -0.001 0.000 1.276 179 S CA -0.629 57.576 58.200 0.007 0.000 0.998 179 S CB 1.385 64.601 63.200 0.027 0.000 0.953 179 S HN 0.634 nan 8.310 nan 0.000 0.547 180 E N 0.537 120.742 120.200 0.008 0.000 2.160 180 E HA -0.184 4.167 4.350 0.002 0.000 0.195 180 E C 0.879 177.579 176.600 0.166 0.000 0.991 180 E CA 1.323 57.762 56.400 0.065 0.000 0.810 180 E CB -0.243 29.556 29.700 0.164 0.000 0.742 180 E HN 0.643 nan 8.360 nan 0.000 0.466 181 D N 0.929 121.399 120.400 0.115 0.000 2.144 181 D HA -0.123 4.518 4.640 0.002 0.000 0.200 181 D C 1.518 177.886 176.300 0.115 0.000 0.978 181 D CA 0.859 54.929 54.000 0.117 0.000 0.833 181 D CB -0.164 40.683 40.800 0.080 0.000 0.961 181 D HN 0.105 nan 8.370 nan 0.000 0.470 182 D N 0.098 120.549 120.400 0.085 0.000 2.144 182 D HA -0.065 4.576 4.640 0.002 0.000 0.200 182 D C 1.963 178.323 176.300 0.100 0.000 0.978 182 D CA 0.997 55.044 54.000 0.077 0.000 0.833 182 D CB -0.131 40.700 40.800 0.052 0.000 0.961 182 D HN 0.135 nan 8.370 nan 0.000 0.470 183 A N 1.427 124.315 122.820 0.113 0.000 1.855 183 A HA -0.138 4.183 4.320 0.002 0.000 0.215 183 A C 2.225 179.972 177.584 0.271 0.000 1.191 183 A CA 0.828 52.972 52.037 0.178 0.000 0.613 183 A CB -0.533 18.496 19.000 0.048 0.000 0.829 183 A HN 0.091 nan 8.150 nan 0.000 0.442 184 I N 0.130 120.890 120.570 0.316 0.000 2.208 184 I HA -0.266 3.905 4.170 0.002 0.000 0.245 184 I C 2.964 179.187 176.117 0.176 0.000 1.097 184 I CA 1.531 62.966 61.300 0.225 0.000 1.363 184 I CB -1.584 36.548 38.000 0.220 0.000 1.051 184 I HN 0.379 nan 8.210 nan 0.000 0.413 185 A N 1.110 124.048 122.820 0.196 0.000 1.908 185 A HA -0.238 4.083 4.320 0.002 0.000 0.218 185 A C 2.519 180.161 177.584 0.096 0.000 1.181 185 A CA 2.428 54.574 52.037 0.181 0.000 0.627 185 A CB -0.890 18.180 19.000 0.117 0.000 0.818 185 A HN 0.577 nan 8.150 nan 0.000 0.445 186 S N -0.199 115.533 115.700 0.054 0.000 2.442 186 S HA -0.088 4.383 4.470 0.002 0.000 0.236 186 S C 1.776 176.304 174.600 -0.120 0.000 1.007 186 S CA 1.387 59.583 58.200 -0.006 0.000 0.965 186 S CB -0.685 62.525 63.200 0.016 0.000 0.773 186 S HN 0.514 nan 8.310 nan 0.000 0.504 187 I N 0.831 121.281 120.570 -0.200 0.000 2.406 187 I HA -0.075 4.096 4.170 0.002 0.000 0.249 187 I C 2.720 178.386 176.117 -0.751 0.000 1.122 187 I CA 1.043 62.038 61.300 -0.509 0.000 1.431 187 I CB -0.492 37.185 38.000 -0.538 0.000 1.087 187 I HN 0.339 nan 8.210 nan 0.000 0.424 188 H N 0.647 119.528 119.070 -0.316 0.000 2.423 188 H HA -0.097 4.460 4.556 0.001 0.000 0.297 188 H C 2.252 177.535 175.328 -0.075 0.000 1.075 188 H CA 1.121 57.091 56.048 -0.129 0.000 1.342 188 H CB -0.148 29.633 29.762 0.032 0.000 1.395 188 H HN 0.273 nan 8.280 nan 0.000 0.530 189 R N 0.800 121.309 120.500 0.015 0.000 2.120 189 R HA -0.091 4.250 4.340 0.002 0.000 0.234 189 R C 2.204 178.481 176.300 -0.037 0.000 1.123 189 R CA 1.004 57.108 56.100 0.007 0.000 0.975 189 R CB -0.126 30.174 30.300 0.001 0.000 0.866 189 R HN 0.217 nan 8.270 nan 0.000 0.446 190 I N -0.353 120.131 120.570 -0.144 0.000 2.286 190 I HA -0.228 3.943 4.170 0.002 0.000 0.245 190 I C 1.816 177.893 176.117 -0.068 0.000 1.104 190 I CA 1.143 62.343 61.300 -0.166 0.000 1.397 190 I CB -0.273 37.559 38.000 -0.278 0.000 1.072 190 I HN 0.172 nan 8.210 nan 0.000 0.417 191 F N 1.006 120.867 119.950 -0.148 0.000 2.161 191 F HA -0.271 4.257 4.527 0.001 0.000 0.300 191 F C 2.637 178.370 175.800 -0.111 0.000 1.089 191 F CA 1.079 58.983 58.000 -0.159 0.000 1.282 191 F CB -0.138 38.777 39.000 -0.142 0.000 1.010 191 F HN 0.018 nan 8.300 nan 0.000 0.485 192 K N -0.000 120.481 120.400 0.136 0.000 2.211 192 K HA -0.032 4.289 4.320 0.002 0.000 0.201 192 K C 1.628 178.240 176.600 0.021 0.000 1.052 192 K CA 0.559 56.885 56.287 0.065 0.000 0.973 192 K CB 0.104 32.646 32.500 0.070 0.000 0.766 192 K HN 0.131 nan 8.250 nan 0.000 0.466 193 N N 0.294 118.998 118.700 0.007 0.000 2.387 193 N HA -0.032 4.709 4.740 0.002 0.000 0.176 193 N C 0.228 175.724 175.510 -0.022 0.000 1.022 193 N CA 1.295 54.343 53.050 -0.003 0.000 0.883 193 N CB 0.411 38.901 38.487 0.007 0.000 1.019 193 N HN 0.215 nan 8.380 nan 0.000 0.435 194 D N -0.942 119.407 120.400 -0.085 0.000 2.348 194 D HA 0.288 4.929 4.640 0.002 0.000 0.283 194 D C -0.431 175.679 176.300 -0.316 0.000 1.096 194 D CA 0.033 53.951 54.000 -0.138 0.000 0.863 194 D CB 1.156 41.914 40.800 -0.070 0.000 1.465 194 D HN 0.090 nan 8.370 nan 0.000 0.515 195 A N 0.964 123.552 122.820 -0.385 0.000 2.497 195 A HA 0.725 5.046 4.320 0.002 0.000 0.280 195 A C -0.611 176.884 177.584 -0.147 0.000 1.065 195 A CA -0.641 51.173 52.037 -0.371 0.000 0.781 195 A CB 0.867 19.404 19.000 -0.771 0.000 1.289 195 A HN 0.138 nan 8.150 nan 0.000 0.415 196 A N 3.965 126.701 122.820 -0.141 0.000 2.445 196 A HA 0.586 4.907 4.320 0.002 0.000 0.242 196 A C -1.219 176.187 177.584 -0.297 0.000 1.075 196 A CA -0.914 51.008 52.037 -0.192 0.000 0.777 196 A CB -0.213 18.689 19.000 -0.163 0.000 1.013 196 A HN 0.543 nan 8.150 nan 0.000 0.493 197 P HA -0.258 nan 4.420 nan 0.000 0.218 197 P C 1.199 178.317 177.300 -0.302 0.000 1.154 197 P CA 1.823 64.460 63.100 -0.771 0.000 0.872 197 P CB 0.062 31.055 31.700 -1.177 0.000 0.790 198 E N -0.989 119.078 120.200 -0.221 0.000 2.515 198 E HA -0.165 4.186 4.350 0.002 0.000 0.201 198 E C 0.465 177.014 176.600 -0.086 0.000 1.071 198 E CA 1.078 57.407 56.400 -0.118 0.000 0.880 198 E CB -0.710 28.933 29.700 -0.094 0.000 0.828 198 E HN 0.304 nan 8.360 nan 0.000 0.540 199 D N 0.362 120.706 120.400 -0.093 0.000 2.433 199 D HA 0.175 4.815 4.640 0.002 0.000 0.211 199 D C -0.050 176.241 176.300 -0.015 0.000 1.114 199 D CA -0.219 53.745 54.000 -0.060 0.000 0.837 199 D CB 0.725 41.475 40.800 -0.083 0.000 0.984 199 D HN 0.125 nan 8.370 nan 0.000 0.505 200 I N 1.702 122.269 120.570 -0.005 0.000 2.307 200 I HA 0.230 4.401 4.170 0.002 0.000 0.289 200 I C 1.387 177.537 176.117 0.055 0.000 1.021 200 I CA -0.385 60.952 61.300 0.061 0.000 1.224 200 I CB 1.113 39.186 38.000 0.122 0.000 1.376 200 I HN -0.198 nan 8.210 nan 0.000 0.470 201 A N 5.569 128.427 122.820 0.062 0.000 1.897 201 A HA 0.440 4.761 4.320 0.002 0.000 0.215 201 A C 1.053 178.670 177.584 0.055 0.000 1.181 201 A CA 1.314 53.379 52.037 0.046 0.000 0.620 201 A CB 0.155 19.179 19.000 0.039 0.000 0.821 201 A HN 0.784 nan 8.150 nan 0.000 0.443 202 A N -1.791 121.075 122.820 0.076 0.000 2.610 202 A HA 0.656 4.977 4.320 0.002 0.000 0.291 202 A C -1.336 176.301 177.584 0.089 0.000 1.086 202 A CA -0.485 51.598 52.037 0.077 0.000 0.677 202 A CB 0.529 19.564 19.000 0.059 0.000 1.278 202 A HN 0.235 nan 8.150 nan 0.000 0.414 203 I N 1.583 122.211 120.570 0.097 0.000 2.382 203 I HA 0.358 4.529 4.170 0.002 0.000 0.285 203 I C -0.770 175.446 176.117 0.165 0.000 1.007 203 I CA -0.788 60.583 61.300 0.117 0.000 1.142 203 I CB 1.696 39.778 38.000 0.137 0.000 1.289 203 I HN 0.354 nan 8.210 nan 0.000 0.453 204 V N 7.715 127.718 119.914 0.148 0.000 2.465 204 V HA 0.476 4.597 4.120 0.002 0.000 0.279 204 V C -0.032 176.269 176.094 0.345 0.000 1.045 204 V CA -0.385 61.985 62.300 0.117 0.000 0.938 204 V CB 1.752 33.487 31.823 -0.146 0.000 0.986 204 V HN 0.562 nan 8.190 nan 0.000 0.467 205 I N 2.893 123.664 120.570 0.334 0.000 2.841 205 I HA 0.484 4.655 4.170 0.002 0.000 0.298 205 I C -0.708 175.602 176.117 0.322 0.000 1.304 205 I CA -0.556 60.977 61.300 0.388 0.000 1.019 205 I CB 2.751 40.870 38.000 0.198 0.000 1.282 205 I HN 0.618 nan 8.210 nan 0.000 0.432 206 E N 7.472 127.873 120.200 0.335 0.000 2.130 206 E HA 0.263 4.614 4.350 0.002 0.000 0.284 206 E C -1.963 174.774 176.600 0.229 0.000 1.018 206 E CA -1.565 54.977 56.400 0.237 0.000 0.817 206 E CB 1.397 31.180 29.700 0.137 0.000 1.078 206 E HN 0.389 nan 8.360 nan 0.000 0.396 207 P HA -0.157 nan 4.420 nan 0.000 0.217 207 P C -0.388 177.006 177.300 0.157 0.000 1.148 207 P CA 0.975 64.164 63.100 0.148 0.000 0.828 207 P CB 0.342 32.111 31.700 0.115 0.000 0.783 208 V N -0.433 119.538 119.914 0.094 0.000 2.567 208 V HA 0.150 4.271 4.120 0.002 0.000 0.298 208 V C -0.231 175.832 176.094 -0.051 0.000 1.047 208 V CA -0.873 61.439 62.300 0.019 0.000 0.880 208 V CB 1.787 33.542 31.823 -0.113 0.000 1.009 208 V HN -0.117 nan 8.190 nan 0.000 0.429 209 Q N 1.989 121.730 119.800 -0.098 0.000 2.337 209 Q HA 0.307 4.648 4.340 0.002 0.000 0.270 209 Q C 1.057 177.042 176.000 -0.025 0.000 1.002 209 Q CA 0.623 56.350 55.803 -0.126 0.000 0.888 209 Q CB 1.766 30.340 28.738 -0.274 0.000 1.222 209 Q HN 0.947 nan 8.270 nan 0.000 0.400 210 G N 0.586 109.402 108.800 0.027 0.000 2.726 210 G HA2 -0.171 3.790 3.960 0.002 0.000 0.221 210 G HA3 -0.171 3.790 3.960 0.002 0.000 0.221 210 G C 1.240 176.244 174.900 0.175 0.000 1.327 210 G CA 0.552 45.768 45.100 0.193 0.000 0.884 210 G HN 0.604 nan 8.290 nan 0.000 0.581 211 S N 0.802 116.503 115.700 0.000 0.000 2.400 211 S HA -0.011 4.460 4.470 0.002 0.000 0.232 211 S C 2.356 176.925 174.600 -0.052 0.000 1.025 211 S CA 1.932 60.079 58.200 -0.089 0.000 0.993 211 S CB -0.799 62.271 63.200 -0.216 0.000 0.808 211 S HN 0.498 nan 8.310 nan 0.000 0.478 212 G N -0.518 108.273 108.800 -0.015 0.000 2.708 212 G HA2 0.327 4.288 3.960 0.002 0.000 0.210 212 G HA3 0.327 4.288 3.960 0.002 0.000 0.210 212 G C 0.996 175.932 174.900 0.059 0.000 1.141 212 G CA 0.421 45.520 45.100 -0.002 0.000 0.788 212 G HN 1.379 nan 8.290 nan 0.000 0.531 213 G N -1.647 107.111 108.800 -0.070 0.000 2.183 213 G HA2 -0.107 3.854 3.960 0.002 0.000 0.168 213 G HA3 -0.107 3.854 3.960 0.002 0.000 0.168 213 G C 0.432 175.027 174.900 -0.508 0.000 1.008 213 G CA -0.095 44.793 45.100 -0.354 0.000 0.677 213 G HN 0.676 nan 8.290 nan 0.000 0.498 214 F N -1.102 118.596 119.950 -0.419 0.000 3.071 214 F HA -0.174 4.354 4.527 0.002 0.000 0.295 214 F C 0.411 176.011 175.800 -0.335 0.000 0.919 214 F CA -0.007 57.809 58.000 -0.306 0.000 1.050 214 F CB -2.322 36.532 39.000 -0.243 0.000 1.040 214 F HN 0.475 nan 8.300 nan 0.000 0.692 215 Y N -0.178 120.159 120.300 0.062 0.000 2.327 215 Y HA 0.584 5.135 4.550 0.001 0.000 0.336 215 Y C 0.663 176.600 175.900 0.060 0.000 1.035 215 Y CA -0.268 57.859 58.100 0.045 0.000 1.165 215 Y CB 0.927 39.376 38.460 -0.018 0.000 1.181 215 Y HN 0.282 nan 8.280 nan 0.000 0.494 216 A N 2.446 125.416 122.820 0.250 0.000 2.312 216 A HA 0.581 4.902 4.320 0.002 0.000 0.328 216 A C -0.135 177.585 177.584 0.227 0.000 1.158 216 A CA -0.690 51.467 52.037 0.199 0.000 0.821 216 A CB 1.105 20.162 19.000 0.095 0.000 1.170 216 A HN 0.616 nan 8.150 nan 0.000 0.490 217 S N 0.654 116.464 115.700 0.183 0.000 2.610 217 S HA 0.525 4.996 4.470 0.002 0.000 0.273 217 S C 0.524 175.177 174.600 0.089 0.000 1.274 217 S CA 0.120 58.356 58.200 0.059 0.000 1.023 217 S CB 0.411 63.650 63.200 0.065 0.000 0.962 217 S HN 1.638 nan 8.310 nan 0.000 0.523 218 S N 3.509 119.266 115.700 0.096 0.000 2.654 218 S HA 0.513 4.984 4.470 0.002 0.000 0.283 218 S C -2.175 172.498 174.600 0.122 0.000 1.180 218 S CA -1.225 57.036 58.200 0.102 0.000 1.021 218 S CB 1.006 64.261 63.200 0.093 0.000 1.018 218 S HN 0.538 nan 8.310 nan 0.000 0.532 219 P HA -0.009 nan 4.420 nan 0.000 0.217 219 P C 1.578 178.913 177.300 0.058 0.000 1.150 219 P CA 1.834 64.971 63.100 0.063 0.000 0.832 219 P CB -0.178 31.550 31.700 0.047 0.000 0.787 220 A N -1.004 121.859 122.820 0.073 0.000 1.883 220 A HA -0.230 4.091 4.320 0.002 0.000 0.217 220 A C 2.127 179.755 177.584 0.074 0.000 1.186 220 A CA 1.590 53.666 52.037 0.066 0.000 0.624 220 A CB -1.825 17.221 19.000 0.076 0.000 0.822 220 A HN 0.163 nan 8.150 nan 0.000 0.444 221 F N -0.397 119.542 119.950 -0.018 0.000 2.084 221 F HA -0.141 4.386 4.527 0.001 0.000 0.296 221 F C 2.171 177.947 175.800 -0.040 0.000 1.111 221 F CA 2.281 60.258 58.000 -0.039 0.000 1.224 221 F CB -0.370 38.576 39.000 -0.090 0.000 0.991 221 F HN 0.230 nan 8.300 nan 0.000 0.471 222 M N 0.839 120.404 119.600 -0.059 0.000 2.195 222 M HA -0.266 4.215 4.480 0.002 0.000 0.260 222 M C 2.081 178.277 176.300 -0.173 0.000 1.066 222 M CA 1.782 56.998 55.300 -0.141 0.000 1.089 222 M CB -0.682 31.929 32.600 0.020 0.000 1.377 222 M HN 0.357 nan 8.290 nan 0.000 0.411 223 Q N -1.094 118.641 119.800 -0.109 0.000 2.083 223 Q HA -0.117 4.224 4.340 0.002 0.000 0.198 223 Q C 2.126 178.058 176.000 -0.114 0.000 0.969 223 Q CA 1.485 57.242 55.803 -0.077 0.000 0.838 223 Q CB -0.113 28.608 28.738 -0.029 0.000 0.900 223 Q HN 0.519 nan 8.270 nan 0.000 0.436 224 R N 0.059 120.461 120.500 -0.163 0.000 2.120 224 R HA -0.130 4.211 4.340 0.002 0.000 0.234 224 R C 2.119 178.301 176.300 -0.197 0.000 1.123 224 R CA 0.763 56.775 56.100 -0.147 0.000 0.975 224 R CB -0.236 29.984 30.300 -0.133 0.000 0.866 224 R HN 0.154 nan 8.270 nan 0.000 0.446 225 L N 0.826 121.834 121.223 -0.358 0.000 2.109 225 L HA -0.074 4.267 4.340 0.002 0.000 0.207 225 L C 2.312 179.110 176.870 -0.120 0.000 1.086 225 L CA 1.649 56.307 54.840 -0.302 0.000 0.760 225 L CB -0.323 41.455 42.059 -0.468 0.000 0.910 225 L HN -0.090 nan 8.230 nan 0.000 0.437 226 R N 0.072 120.510 120.500 -0.102 0.000 2.075 226 R HA -0.016 4.325 4.340 0.002 0.000 0.232 226 R C 2.130 178.414 176.300 -0.027 0.000 1.126 226 R CA 1.687 57.763 56.100 -0.041 0.000 0.963 226 R CB -0.834 29.449 30.300 -0.029 0.000 0.858 226 R HN 0.401 nan 8.270 nan 0.000 0.435 227 A N 0.644 123.443 122.820 -0.035 0.000 1.930 227 A HA -0.077 4.244 4.320 0.002 0.000 0.217 227 A C 2.228 179.807 177.584 -0.009 0.000 1.175 227 A CA 1.345 53.368 52.037 -0.023 0.000 0.627 227 A CB -0.673 18.315 19.000 -0.020 0.000 0.815 227 A HN 0.434 nan 8.150 nan 0.000 0.443 228 L N -0.575 120.658 121.223 0.016 0.000 1.994 228 L HA -0.227 4.114 4.340 0.002 0.000 0.208 228 L C 2.550 179.504 176.870 0.140 0.000 1.071 228 L CA 2.084 56.984 54.840 0.099 0.000 0.745 228 L CB -0.440 41.668 42.059 0.082 0.000 0.892 228 L HN 0.469 nan 8.230 nan 0.000 0.431 229 C N 0.183 119.539 119.300 0.093 0.000 2.413 229 C HA -0.164 4.297 4.460 0.002 0.000 0.276 229 C C 2.355 177.370 174.990 0.042 0.000 1.248 229 C CA 0.743 59.819 59.018 0.097 0.000 1.742 229 C CB -1.072 26.704 27.740 0.061 0.000 2.017 229 C HN 0.619 nan 8.230 nan 0.000 0.481 230 D N 0.362 120.759 120.400 -0.004 0.000 2.104 230 D HA -0.159 4.482 4.640 0.002 0.000 0.194 230 D C 2.121 178.370 176.300 -0.084 0.000 0.994 230 D CA 1.212 55.187 54.000 -0.041 0.000 0.830 230 D CB -0.639 40.134 40.800 -0.045 0.000 0.959 230 D HN 0.612 nan 8.370 nan 0.000 0.452 231 E N -0.105 120.009 120.200 -0.143 0.000 2.160 231 E HA -0.183 4.168 4.350 0.002 0.000 0.195 231 E C 1.035 177.378 176.600 -0.427 0.000 0.991 231 E CA 0.909 57.125 56.400 -0.307 0.000 0.810 231 E CB 0.122 29.562 29.700 -0.433 0.000 0.742 231 E HN 0.448 nan 8.360 nan 0.000 0.466 232 H N -1.567 117.478 119.070 -0.042 0.000 2.594 232 H HA 0.194 4.751 4.556 0.002 0.000 0.279 232 H C 0.924 176.211 175.328 -0.068 0.000 1.042 232 H CA 0.623 56.619 56.048 -0.086 0.000 1.177 232 H CB 1.041 30.711 29.762 -0.154 0.000 1.524 232 H HN 0.301 nan 8.280 nan 0.000 0.537 233 G N 1.953 110.765 108.800 0.019 0.000 2.249 233 G HA2 -0.282 3.679 3.960 0.002 0.000 0.273 233 G HA3 -0.282 3.679 3.960 0.002 0.000 0.273 233 G C 0.123 175.037 174.900 0.023 0.000 1.036 233 G CA 0.187 45.289 45.100 0.003 0.000 0.824 233 G HN 0.371 nan 8.290 nan 0.000 0.504 234 I N 0.713 121.316 120.570 0.055 0.000 2.385 234 I HA 0.349 4.520 4.170 0.002 0.000 0.294 234 I C 0.907 177.052 176.117 0.047 0.000 0.988 234 I CA -1.070 60.269 61.300 0.065 0.000 1.265 234 I CB 1.176 39.247 38.000 0.119 0.000 1.388 234 I HN -0.032 nan 8.210 nan 0.000 0.480 235 M N 6.094 125.717 119.600 0.038 0.000 2.228 235 M HA 0.185 4.666 4.480 0.002 0.000 0.351 235 M C -0.502 175.827 176.300 0.049 0.000 1.233 235 M CA -0.529 54.789 55.300 0.029 0.000 1.129 235 M CB 0.636 33.249 32.600 0.021 0.000 1.604 235 M HN 0.306 nan 8.290 nan 0.000 0.457 236 L N 5.765 127.016 121.223 0.047 0.000 2.255 236 L HA 0.496 4.837 4.340 0.002 0.000 0.289 236 L C -0.907 176.002 176.870 0.065 0.000 1.046 236 L CA 0.156 55.034 54.840 0.064 0.000 0.816 236 L CB 0.146 42.237 42.059 0.053 0.000 1.197 236 L HN 0.554 nan 8.230 nan 0.000 0.427 237 I N 5.358 125.975 120.570 0.077 0.000 2.321 237 I HA 0.517 4.688 4.170 0.002 0.000 0.291 237 I C 0.126 176.301 176.117 0.096 0.000 0.998 237 I CA -0.589 60.752 61.300 0.069 0.000 1.227 237 I CB 1.602 39.631 38.000 0.048 0.000 1.368 237 I HN 0.762 nan 8.210 nan 0.000 0.466 238 A N 4.910 127.785 122.820 0.092 0.000 2.258 238 A HA 0.320 4.641 4.320 0.002 0.000 0.316 238 A C -0.542 177.127 177.584 0.143 0.000 1.279 238 A CA -0.523 51.588 52.037 0.123 0.000 0.876 238 A CB 0.477 19.538 19.000 0.103 0.000 1.170 238 A HN 0.666 nan 8.150 nan 0.000 0.520 239 D N 2.590 123.102 120.400 0.187 0.000 2.393 239 D HA 0.146 4.787 4.640 0.002 0.000 0.232 239 D C 0.231 176.655 176.300 0.206 0.000 1.192 239 D CA 0.227 54.352 54.000 0.209 0.000 0.882 239 D CB 0.575 41.568 40.800 0.321 0.000 1.038 239 D HN 0.571 nan 8.370 nan 0.000 0.499 240 E N 2.939 123.275 120.200 0.226 0.000 2.585 240 E HA 0.054 4.405 4.350 0.002 0.000 0.206 240 E C 1.513 178.238 176.600 0.208 0.000 1.007 240 E CA -0.152 56.394 56.400 0.244 0.000 1.028 240 E CB 1.026 30.982 29.700 0.427 0.000 1.087 240 E HN 0.307 nan 8.360 nan 0.000 0.455 241 V N 1.005 121.024 119.914 0.176 0.000 2.392 241 V HA -0.303 3.818 4.120 0.002 0.000 0.249 241 V C 2.336 178.484 176.094 0.089 0.000 1.059 241 V CA 2.277 64.662 62.300 0.142 0.000 1.051 241 V CB -0.145 31.755 31.823 0.127 0.000 0.658 241 V HN 0.345 nan 8.190 nan 0.000 0.455 242 Q N -0.788 119.051 119.800 0.065 0.000 2.442 242 Q HA -0.051 4.290 4.340 0.002 0.000 0.228 242 Q C 2.216 178.191 176.000 -0.042 0.000 0.902 242 Q CA 0.908 56.719 55.803 0.014 0.000 0.933 242 Q CB 0.205 28.953 28.738 0.016 0.000 1.071 242 Q HN 0.708 nan 8.270 nan 0.000 0.562 243 S N -0.629 115.049 115.700 -0.036 0.000 2.489 243 S HA 0.123 4.594 4.470 0.002 0.000 0.228 243 S C 1.112 175.656 174.600 -0.094 0.000 0.995 243 S CA 0.205 58.356 58.200 -0.082 0.000 0.934 243 S CB -0.016 63.163 63.200 -0.035 0.000 0.771 243 S HN 0.387 nan 8.310 nan 0.000 0.522 244 G N 0.351 109.097 108.800 -0.091 0.000 2.489 244 G HA2 0.466 4.427 3.960 0.002 0.000 0.271 244 G HA3 0.466 4.427 3.960 0.002 0.000 0.271 244 G C 0.623 175.282 174.900 -0.402 0.000 1.427 244 G CA -0.401 44.508 45.100 -0.319 0.000 1.057 244 G HN 1.339 nan 8.290 nan 0.000 0.532 245 A N -2.391 120.028 122.820 -0.668 0.000 2.822 245 A HA 0.262 4.583 4.320 0.002 0.000 0.287 245 A C 1.941 179.180 177.584 -0.576 0.000 1.479 245 A CA 1.647 53.323 52.037 -0.601 0.000 0.779 245 A CB -1.648 17.177 19.000 -0.292 0.000 1.022 245 A HN 2.942 nan 8.150 nan 0.000 0.532 246 G N -1.524 106.931 108.800 -0.575 0.000 2.283 246 G HA2 -0.328 3.633 3.960 0.002 0.000 0.280 246 G HA3 -0.328 3.633 3.960 0.002 0.000 0.280 246 G C 0.606 175.489 174.900 -0.029 0.000 1.029 246 G CA 1.263 46.190 45.100 -0.288 0.000 0.840 246 G HN 1.647 nan 8.290 nan 0.000 0.505 247 R N 0.173 120.621 120.500 -0.085 0.000 2.236 247 R HA 0.087 4.428 4.340 0.002 0.000 0.208 247 R C 2.596 178.860 176.300 -0.061 0.000 1.036 247 R CA 2.013 58.085 56.100 -0.047 0.000 1.001 247 R CB -0.178 30.070 30.300 -0.087 0.000 0.896 247 R HN 0.592 nan 8.270 nan 0.000 0.464 248 T N -4.521 109.990 114.554 -0.071 0.000 3.092 248 T HA 0.358 4.709 4.350 0.002 0.000 0.258 248 T C 1.145 175.830 174.700 -0.025 0.000 1.031 248 T CA 0.206 62.271 62.100 -0.058 0.000 0.925 248 T CB 0.841 69.672 68.868 -0.063 0.000 1.036 248 T HN 0.273 nan 8.240 nan 0.000 0.544 249 G N 1.221 110.015 108.800 -0.009 0.000 2.278 249 G HA2 -0.141 3.820 3.960 0.002 0.000 0.210 249 G HA3 -0.141 3.820 3.960 0.002 0.000 0.210 249 G C 0.240 175.144 174.900 0.007 0.000 1.000 249 G CA 0.055 45.160 45.100 0.009 0.000 0.635 249 G HN 1.203 nan 8.290 nan 0.000 0.495 250 T N -1.478 113.066 114.554 -0.016 0.000 2.916 250 T HA 0.669 5.020 4.350 0.002 0.000 0.292 250 T C 1.109 175.750 174.700 -0.098 0.000 1.055 250 T CA -0.013 62.073 62.100 -0.023 0.000 1.009 250 T CB 2.225 71.097 68.868 0.007 0.000 1.118 250 T HN 0.729 nan 8.240 nan 0.000 0.497 251 L N 0.106 121.246 121.223 -0.138 0.000 2.051 251 L HA 0.216 4.557 4.340 0.002 0.000 0.214 251 L C -0.245 176.302 176.870 -0.538 0.000 1.076 251 L CA 1.830 56.453 54.840 -0.362 0.000 0.758 251 L CB -0.646 41.256 42.059 -0.262 0.000 0.890 251 L HN 0.721 nan 8.230 nan 0.000 0.433 252 F N -2.570 117.314 119.950 -0.110 0.000 2.547 252 F HA 0.491 5.018 4.527 0.001 0.000 0.316 252 F C 1.042 176.816 175.800 -0.042 0.000 1.121 252 F CA -0.323 57.635 58.000 -0.070 0.000 0.911 252 F CB 1.239 40.206 39.000 -0.055 0.000 1.179 252 F HN -0.161 nan 8.300 nan 0.000 0.443 253 A N 3.149 126.046 122.820 0.129 0.000 1.948 253 A HA -0.174 4.147 4.320 0.002 0.000 0.220 253 A C 2.190 179.830 177.584 0.094 0.000 1.177 253 A CA 1.558 53.641 52.037 0.077 0.000 0.636 253 A CB -0.444 18.588 19.000 0.052 0.000 0.815 253 A HN 0.753 nan 8.150 nan 0.000 0.449 254 M N -0.017 119.658 119.600 0.125 0.000 2.195 254 M HA -0.205 4.276 4.480 0.002 0.000 0.260 254 M C 1.754 178.090 176.300 0.061 0.000 1.066 254 M CA 1.533 56.883 55.300 0.084 0.000 1.089 254 M CB -1.495 31.144 32.600 0.065 0.000 1.377 254 M HN 0.579 nan 8.290 nan 0.000 0.411 255 E N -0.356 119.887 120.200 0.072 0.000 2.209 255 E HA -0.227 4.124 4.350 0.002 0.000 0.196 255 E C 1.680 178.300 176.600 0.034 0.000 0.993 255 E CA 0.944 57.370 56.400 0.044 0.000 0.819 255 E CB -0.228 29.502 29.700 0.051 0.000 0.745 255 E HN 0.669 nan 8.360 nan 0.000 0.477 256 Q N -0.636 119.189 119.800 0.040 0.000 2.403 256 Q HA 0.088 4.429 4.340 0.002 0.000 0.203 256 Q C 1.550 177.572 176.000 0.037 0.000 0.932 256 Q CA 0.157 55.981 55.803 0.034 0.000 0.945 256 Q CB 0.377 29.134 28.738 0.032 0.000 1.045 256 Q HN 0.245 nan 8.270 nan 0.000 0.511 257 M N -1.693 117.931 119.600 0.040 0.000 2.501 257 M HA 0.164 4.645 4.480 0.002 0.000 0.261 257 M C 1.312 177.630 176.300 0.031 0.000 1.129 257 M CA 1.010 56.335 55.300 0.041 0.000 1.126 257 M CB 0.134 32.763 32.600 0.047 0.000 1.359 257 M HN 0.358 nan 8.290 nan 0.000 0.471 258 G N 1.045 109.861 108.800 0.026 0.000 2.175 258 G HA2 -0.187 3.774 3.960 0.002 0.000 0.244 258 G HA3 -0.187 3.774 3.960 0.002 0.000 0.244 258 G C 0.182 175.095 174.900 0.021 0.000 0.982 258 G CA 0.248 45.360 45.100 0.021 0.000 0.641 258 G HN 0.538 nan 8.290 nan 0.000 0.527 259 V N -3.041 116.887 119.914 0.024 0.000 3.159 259 V HA 1.004 5.125 4.120 0.002 0.000 0.308 259 V C -0.042 176.075 176.094 0.039 0.000 1.190 259 V CA -0.647 61.671 62.300 0.030 0.000 1.037 259 V CB 1.668 33.503 31.823 0.019 0.000 1.060 259 V HN 1.852 nan 8.190 nan 0.000 0.437 260 A N 2.573 125.434 122.820 0.067 0.000 2.342 260 A HA 1.001 5.322 4.320 0.002 0.000 0.323 260 A C -2.524 175.125 177.584 0.108 0.000 1.125 260 A CA -1.823 50.261 52.037 0.080 0.000 0.785 260 A CB 1.345 20.407 19.000 0.104 0.000 1.221 260 A HN 0.839 nan 8.150 nan 0.000 0.463 261 P HA 0.232 nan 4.420 nan 0.000 0.277 261 P C -0.475 176.898 177.300 0.120 0.000 1.271 261 P CA -0.183 62.965 63.100 0.079 0.000 0.795 261 P CB 1.126 32.858 31.700 0.053 0.000 1.101 262 D N -0.720 119.727 120.400 0.079 0.000 2.240 262 D HA 0.126 4.767 4.640 0.002 0.000 0.206 262 D C 0.521 176.866 176.300 0.075 0.000 0.963 262 D CA 1.092 55.133 54.000 0.068 0.000 0.863 262 D CB 0.380 41.187 40.800 0.012 0.000 0.973 262 D HN 0.247 nan 8.370 nan 0.000 0.501 263 L N -0.409 120.846 121.223 0.053 0.000 2.393 263 L HA 0.390 4.731 4.340 0.002 0.000 0.260 263 L C -0.697 176.188 176.870 0.025 0.000 1.002 263 L CA -0.468 54.393 54.840 0.035 0.000 0.818 263 L CB 2.774 44.847 42.059 0.023 0.000 1.369 263 L HN -0.346 nan 8.230 nan 0.000 0.412 264 T N -0.215 114.345 114.554 0.011 0.000 2.971 264 T HA 0.534 4.885 4.350 0.002 0.000 0.304 264 T C -0.510 174.224 174.700 0.055 0.000 1.038 264 T CA -0.692 61.419 62.100 0.018 0.000 1.007 264 T CB 1.891 70.692 68.868 -0.111 0.000 1.055 264 T HN 0.700 nan 8.240 nan 0.000 0.451 265 T N 0.691 115.295 114.554 0.084 0.000 2.895 265 T HA 0.878 5.229 4.350 0.002 0.000 0.283 265 T C -0.676 174.128 174.700 0.173 0.000 1.014 265 T CA -0.825 61.271 62.100 -0.008 0.000 1.037 265 T CB 0.701 69.572 68.868 0.005 0.000 1.006 265 T HN 0.569 nan 8.240 nan 0.000 0.468 266 F N -0.844 119.182 119.950 0.128 0.000 2.654 266 F HA 0.946 5.474 4.527 0.002 0.000 0.308 266 F C -0.486 175.358 175.800 0.074 0.000 1.108 266 F CA -1.084 57.003 58.000 0.144 0.000 0.957 266 F CB 1.003 40.148 39.000 0.242 0.000 1.309 266 F HN 1.025 nan 8.300 nan 0.000 0.446 267 A N 1.107 124.095 122.820 0.281 0.000 4.989 267 A HA 0.672 4.993 4.320 0.002 0.000 0.238 267 A C 0.116 177.777 177.584 0.128 0.000 0.962 267 A CA -0.182 51.959 52.037 0.173 0.000 0.608 267 A CB -0.225 18.826 19.000 0.084 0.000 1.893 267 A HN 0.943 nan 8.150 nan 0.000 0.923 268 K N -1.255 119.196 120.400 0.086 0.000 2.331 268 K HA -0.283 4.038 4.320 0.002 0.000 0.159 268 K C 1.529 178.160 176.600 0.053 0.000 0.830 268 K CA 1.991 58.310 56.287 0.055 0.000 0.383 268 K CB -1.691 30.831 32.500 0.037 0.000 0.742 268 K HN 0.534 nan 8.250 nan 0.000 0.782 269 S N 0.570 116.288 115.700 0.030 0.000 2.469 269 S HA -0.083 4.388 4.470 0.002 0.000 0.238 269 S C 1.710 176.325 174.600 0.025 0.000 0.998 269 S CA 1.083 59.301 58.200 0.031 0.000 0.957 269 S CB -0.212 63.002 63.200 0.023 0.000 0.764 269 S HN 0.349 nan 8.310 nan 0.000 0.514 270 I N 1.569 122.145 120.570 0.010 0.000 2.315 270 I HA -0.174 3.997 4.170 0.002 0.000 0.251 270 I C 1.764 177.896 176.117 0.026 0.000 1.125 270 I CA 1.279 62.563 61.300 -0.027 0.000 1.392 270 I CB -0.214 37.816 38.000 0.050 0.000 1.065 270 I HN 0.238 nan 8.210 nan 0.000 0.424 271 A N -0.800 122.076 122.820 0.092 0.000 2.470 271 A HA 0.532 4.853 4.320 0.002 0.000 0.251 271 A C 1.611 179.334 177.584 0.231 0.000 1.245 271 A CA 0.301 52.420 52.037 0.138 0.000 0.932 271 A CB -0.668 18.440 19.000 0.180 0.000 1.037 271 A HN 0.672 nan 8.150 nan 0.000 0.522 272 G N -0.936 107.964 108.800 0.168 0.000 2.321 272 G HA2 0.137 4.098 3.960 0.002 0.000 0.287 272 G HA3 0.137 4.098 3.960 0.002 0.000 0.287 272 G C 1.283 176.294 174.900 0.185 0.000 1.018 272 G CA 0.978 46.181 45.100 0.172 0.000 0.855 272 G HN 2.128 nan 8.290 nan 0.000 0.507 273 G N -2.775 106.084 108.800 0.099 0.000 2.151 273 G HA2 0.126 4.087 3.960 0.002 0.000 0.140 273 G HA3 0.126 4.087 3.960 0.002 0.000 0.140 273 G C -0.078 174.489 174.900 -0.555 0.000 1.020 273 G CA -0.031 44.960 45.100 -0.183 0.000 0.688 273 G HN 1.130 nan 8.290 nan 0.000 0.500 274 F N -0.148 119.816 119.950 0.023 0.000 2.565 274 F HA 0.575 5.103 4.527 0.002 0.000 0.313 274 F C -2.318 173.494 175.800 0.019 0.000 1.091 274 F CA -2.711 55.300 58.000 0.018 0.000 0.915 274 F CB 2.016 41.028 39.000 0.020 0.000 1.208 274 F HN -0.198 nan 8.300 nan 0.000 0.453 275 P HA 0.182 nan 4.420 nan 0.000 0.257 275 P C -1.116 176.251 177.300 0.112 0.000 1.227 275 P CA 0.513 63.669 63.100 0.092 0.000 0.981 275 P CB 0.193 31.917 31.700 0.040 0.000 1.044 276 L N 3.035 124.323 121.223 0.107 0.000 2.591 276 L HA 0.798 5.139 4.340 0.002 0.000 0.257 276 L C -1.630 175.293 176.870 0.087 0.000 0.935 276 L CA -0.635 54.264 54.840 0.097 0.000 0.873 276 L CB 1.884 44.010 42.059 0.112 0.000 1.397 276 L HN 0.348 nan 8.230 nan 0.000 0.414 277 A N 1.900 124.738 122.820 0.031 0.000 2.599 277 A HA 1.025 5.346 4.320 0.002 0.000 0.290 277 A C -0.775 176.631 177.584 -0.297 0.000 1.101 277 A CA -0.025 51.969 52.037 -0.072 0.000 0.674 277 A CB 1.466 20.423 19.000 -0.072 0.000 1.277 277 A HN 1.573 nan 8.150 nan 0.000 0.419 278 G N -1.508 106.773 108.800 -0.865 0.000 2.559 278 G HA2 0.638 4.599 3.960 0.002 0.000 0.291 278 G HA3 0.638 4.599 3.960 0.002 0.000 0.291 278 G C -2.029 172.216 174.900 -1.093 0.000 1.424 278 G CA -0.139 44.368 45.100 -0.988 0.000 0.786 278 G HN 1.425 nan 8.290 nan 0.000 0.485 279 V N 0.297 119.912 119.914 -0.498 0.000 2.531 279 V HA 0.717 4.838 4.120 0.002 0.000 0.301 279 V C -0.301 175.781 176.094 -0.019 0.000 1.034 279 V CA -0.548 61.615 62.300 -0.228 0.000 0.865 279 V CB 1.735 33.485 31.823 -0.122 0.000 0.995 279 V HN 0.827 nan 8.190 nan 0.000 0.424 280 T N 3.335 117.940 114.554 0.084 0.000 2.841 280 T HA 0.864 5.215 4.350 0.002 0.000 0.283 280 T C 0.143 174.871 174.700 0.046 0.000 1.000 280 T CA -0.219 61.944 62.100 0.104 0.000 0.977 280 T CB 1.785 70.737 68.868 0.141 0.000 0.979 280 T HN 1.153 nan 8.240 nan 0.000 0.446 281 G N 1.257 110.093 108.800 0.059 0.000 2.495 281 G HA2 0.501 4.462 3.960 0.002 0.000 0.294 281 G HA3 0.501 4.462 3.960 0.002 0.000 0.294 281 G C -1.234 173.758 174.900 0.152 0.000 1.397 281 G CA -1.101 44.056 45.100 0.095 0.000 0.790 281 G HN 0.718 nan 8.290 nan 0.000 0.486 282 R N 0.271 120.904 120.500 0.222 0.000 2.486 282 R HA 0.180 4.521 4.340 0.002 0.000 0.304 282 R C 1.750 178.104 176.300 0.090 0.000 0.913 282 R CA 0.853 57.066 56.100 0.188 0.000 1.124 282 R CB 0.367 30.616 30.300 -0.085 0.000 0.891 282 R HN 0.766 nan 8.270 nan 0.000 0.410 283 A N 5.008 127.893 122.820 0.108 0.000 1.884 283 A HA -0.275 4.046 4.320 0.002 0.000 0.219 283 A C 1.677 179.276 177.584 0.025 0.000 1.197 283 A CA 2.048 54.123 52.037 0.063 0.000 0.637 283 A CB -0.397 18.642 19.000 0.066 0.000 0.827 283 A HN 0.903 nan 8.150 nan 0.000 0.450 284 E N -0.295 119.906 120.200 0.002 0.000 2.160 284 E HA -0.103 4.248 4.350 0.002 0.000 0.195 284 E C 1.855 178.446 176.600 -0.016 0.000 0.991 284 E CA 1.194 57.585 56.400 -0.015 0.000 0.810 284 E CB -0.592 29.086 29.700 -0.037 0.000 0.742 284 E HN 0.392 nan 8.360 nan 0.000 0.466 285 V N 0.597 120.500 119.914 -0.019 0.000 2.323 285 V HA -0.227 3.893 4.120 0.002 0.000 0.244 285 V C 2.120 178.212 176.094 -0.002 0.000 1.041 285 V CA 1.473 63.763 62.300 -0.016 0.000 1.025 285 V CB -0.384 31.428 31.823 -0.018 0.000 0.656 285 V HN 0.307 nan 8.190 nan 0.000 0.451 286 M N -0.299 119.307 119.600 0.010 0.000 2.117 286 M HA -0.157 4.324 4.480 0.002 0.000 0.262 286 M C 1.773 178.080 176.300 0.011 0.000 1.065 286 M CA 1.583 56.892 55.300 0.015 0.000 1.114 286 M CB -1.199 31.419 32.600 0.029 0.000 1.361 286 M HN 0.329 nan 8.290 nan 0.000 0.408 287 D N 0.352 120.759 120.400 0.010 0.000 2.378 287 D HA 0.081 4.722 4.640 0.002 0.000 0.227 287 D C 1.814 178.114 176.300 0.001 0.000 1.012 287 D CA 0.542 54.547 54.000 0.008 0.000 0.905 287 D CB 0.060 40.865 40.800 0.008 0.000 0.895 287 D HN 0.272 nan 8.370 nan 0.000 0.532 288 A N 0.290 123.108 122.820 -0.004 0.000 1.972 288 A HA -0.093 4.228 4.320 0.002 0.000 0.219 288 A C 1.376 178.955 177.584 -0.008 0.000 1.169 288 A CA 0.536 52.568 52.037 -0.008 0.000 0.635 288 A CB -0.159 18.834 19.000 -0.012 0.000 0.810 288 A HN 0.091 nan 8.150 nan 0.000 0.446 289 V N 0.733 120.644 119.914 -0.006 0.000 2.572 289 V HA 0.399 4.520 4.120 0.002 0.000 0.291 289 V C 1.036 177.128 176.094 -0.003 0.000 1.039 289 V CA -0.440 61.856 62.300 -0.007 0.000 1.055 289 V CB 0.343 32.163 31.823 -0.006 0.000 0.969 289 V HN 0.562 nan 8.190 nan 0.000 0.482 290 A N 7.686 130.502 122.820 -0.005 0.000 2.429 290 A HA 0.424 4.745 4.320 0.002 0.000 0.242 290 A C -2.144 175.439 177.584 -0.001 0.000 1.088 290 A CA -0.859 51.175 52.037 -0.004 0.000 0.784 290 A CB -0.527 18.469 19.000 -0.006 0.000 1.038 290 A HN 0.750 nan 8.150 nan 0.000 0.501 291 P HA 0.356 nan 4.420 nan 0.000 0.271 291 P C 0.822 178.122 177.300 -0.001 0.000 1.226 291 P CA 1.583 64.683 63.100 -0.000 0.000 0.765 291 P CB 0.775 32.473 31.700 -0.003 0.000 0.835 292 G N 2.668 111.470 108.800 0.003 0.000 2.194 292 G HA2 -0.222 3.739 3.960 0.002 0.000 0.236 292 G HA3 -0.222 3.739 3.960 0.002 0.000 0.236 292 G C 1.146 176.049 174.900 0.004 0.000 0.987 292 G CA 0.087 45.188 45.100 0.003 0.000 0.635 292 G HN 0.729 nan 8.290 nan 0.000 0.520 293 G N -0.292 108.510 108.800 0.003 0.000 2.623 293 G HA2 0.446 4.407 3.960 0.002 0.000 0.214 293 G HA3 0.446 4.407 3.960 0.002 0.000 0.214 293 G C 0.657 175.559 174.900 0.003 0.000 1.138 293 G CA 0.705 45.804 45.100 -0.001 0.000 0.794 293 G HN 0.576 nan 8.290 nan 0.000 0.535 294 L N -0.398 120.834 121.223 0.015 0.000 2.342 294 L HA 0.801 5.142 4.340 0.002 0.000 0.271 294 L C 0.380 177.276 176.870 0.043 0.000 1.008 294 L CA -0.456 54.399 54.840 0.024 0.000 0.818 294 L CB 2.333 44.410 42.059 0.029 0.000 1.296 294 L HN 0.208 nan 8.230 nan 0.000 0.427 295 G N 0.488 109.319 108.800 0.052 0.000 2.320 295 G HA2 0.512 4.473 3.960 0.002 0.000 0.297 295 G HA3 0.512 4.473 3.960 0.002 0.000 0.297 295 G C -1.302 173.642 174.900 0.074 0.000 1.344 295 G CA -0.015 45.131 45.100 0.076 0.000 0.851 295 G HN 0.946 nan 8.290 nan 0.000 0.567 296 G N -1.698 107.158 108.800 0.093 0.000 2.318 296 G HA2 0.565 4.526 3.960 0.002 0.000 0.306 296 G HA3 0.565 4.526 3.960 0.002 0.000 0.306 296 G C 0.486 175.452 174.900 0.109 0.000 1.696 296 G CA 0.891 46.039 45.100 0.080 0.000 0.905 296 G HN 1.190 nan 8.290 nan 0.000 0.700 297 T N 1.259 115.831 114.554 0.029 0.000 2.565 297 T HA -0.260 4.091 4.350 0.002 0.000 0.265 297 T C 1.859 176.702 174.700 0.238 0.000 1.082 297 T CA 2.622 64.738 62.100 0.026 0.000 1.173 297 T CB -0.309 68.393 68.868 -0.277 0.000 0.864 297 T HN 0.523 nan 8.240 nan 0.000 0.425 298 Y N 1.415 121.857 120.300 0.237 0.000 2.516 298 Y HA 0.512 5.063 4.550 0.002 0.000 0.291 298 Y C 1.636 177.694 175.900 0.263 0.000 1.131 298 Y CA -0.886 57.371 58.100 0.263 0.000 1.281 298 Y CB -1.155 37.398 38.460 0.154 0.000 1.013 298 Y HN 0.203 nan 8.280 nan 0.000 0.554 299 A N 0.969 124.009 122.820 0.367 0.000 2.610 299 A HA 0.238 4.559 4.320 0.002 0.000 0.250 299 A C 1.623 179.412 177.584 0.342 0.000 0.978 299 A CA 1.011 53.221 52.037 0.289 0.000 0.827 299 A CB -0.977 18.177 19.000 0.256 0.000 0.867 299 A HN 1.043 nan 8.150 nan 0.000 0.495 300 G N 2.684 111.581 108.800 0.162 0.000 2.371 300 G HA2 -0.299 3.661 3.960 0.002 0.000 0.299 300 G HA3 -0.299 3.661 3.960 0.002 0.000 0.299 300 G C 0.233 175.346 174.900 0.354 0.000 1.014 300 G CA 0.379 45.520 45.100 0.070 0.000 1.097 300 G HN 1.396 nan 8.290 nan 0.000 0.512 301 N N 0.452 119.317 118.700 0.276 0.000 2.356 301 N HA 0.057 4.798 4.740 0.002 0.000 0.252 301 N C -0.301 175.285 175.510 0.127 0.000 1.241 301 N CA -0.446 52.744 53.050 0.232 0.000 0.861 301 N CB 0.914 39.498 38.487 0.162 0.000 1.075 301 N HN 0.082 nan 8.380 nan 0.000 0.461 302 P HA -0.175 nan 4.420 nan 0.000 0.214 302 P C 1.424 178.693 177.300 -0.052 0.000 1.169 302 P CA 1.350 64.358 63.100 -0.153 0.000 0.908 302 P CB 0.160 31.638 31.700 -0.370 0.000 0.791 303 I N -0.460 120.075 120.570 -0.058 0.000 2.163 303 I HA -0.252 3.919 4.170 0.002 0.000 0.243 303 I C 2.404 178.428 176.117 -0.155 0.000 1.085 303 I CA 1.852 63.091 61.300 -0.102 0.000 1.347 303 I CB -1.449 36.513 38.000 -0.063 0.000 1.044 303 I HN -0.115 nan 8.210 nan 0.000 0.408 304 A N -0.581 122.214 122.820 -0.041 0.000 1.902 304 A HA -0.242 4.079 4.320 0.002 0.000 0.217 304 A C 2.476 180.043 177.584 -0.027 0.000 1.181 304 A CA 2.019 54.054 52.037 -0.003 0.000 0.623 304 A CB -1.390 17.674 19.000 0.107 0.000 0.818 304 A HN 0.548 nan 8.150 nan 0.000 0.443 305 C N -0.911 118.394 119.300 0.008 0.000 2.436 305 C HA -0.085 4.376 4.460 0.002 0.000 0.277 305 C C 2.890 177.870 174.990 -0.017 0.000 1.241 305 C CA 1.243 60.271 59.018 0.018 0.000 1.721 305 C CB -1.396 26.402 27.740 0.097 0.000 2.043 305 C HN 0.695 nan 8.230 nan 0.000 0.472 306 V N 1.124 121.017 119.914 -0.034 0.000 2.469 306 V HA -0.108 4.013 4.120 0.002 0.000 0.251 306 V C 2.392 178.424 176.094 -0.103 0.000 1.064 306 V CA 2.266 64.534 62.300 -0.053 0.000 1.066 306 V CB -1.424 30.365 31.823 -0.057 0.000 0.667 306 V HN 0.445 nan 8.190 nan 0.000 0.461 307 A N 0.807 123.518 122.820 -0.182 0.000 1.873 307 A HA 0.103 4.424 4.320 0.002 0.000 0.215 307 A C 2.536 180.059 177.584 -0.102 0.000 1.186 307 A CA 2.350 54.242 52.037 -0.241 0.000 0.616 307 A CB -1.161 17.520 19.000 -0.531 0.000 0.823 307 A HN 1.021 nan 8.150 nan 0.000 0.442 308 A N -0.337 122.448 122.820 -0.058 0.000 1.933 308 A HA -0.007 4.314 4.320 0.002 0.000 0.218 308 A C 2.146 179.703 177.584 -0.046 0.000 1.175 308 A CA 1.393 53.412 52.037 -0.029 0.000 0.628 308 A CB -0.578 18.414 19.000 -0.014 0.000 0.814 308 A HN 0.472 nan 8.150 nan 0.000 0.444 309 L N -1.034 120.162 121.223 -0.044 0.000 2.083 309 L HA -0.184 4.157 4.340 0.002 0.000 0.209 309 L C 2.636 179.482 176.870 -0.039 0.000 1.083 309 L CA 1.670 56.487 54.840 -0.038 0.000 0.752 309 L CB -0.370 41.675 42.059 -0.022 0.000 0.899 309 L HN 0.365 nan 8.230 nan 0.000 0.433 310 E N -0.201 119.970 120.200 -0.049 0.000 2.152 310 E HA -0.120 4.231 4.350 0.002 0.000 0.192 310 E C 2.111 178.669 176.600 -0.071 0.000 0.983 310 E CA 0.700 57.066 56.400 -0.058 0.000 0.818 310 E CB -0.010 29.650 29.700 -0.067 0.000 0.758 310 E HN 0.166 nan 8.360 nan 0.000 0.467 311 V N 0.627 120.514 119.914 -0.045 0.000 2.343 311 V HA -0.238 3.883 4.120 0.002 0.000 0.247 311 V C 2.328 178.471 176.094 0.081 0.000 1.051 311 V CA 1.483 63.786 62.300 0.005 0.000 1.036 311 V CB -0.440 31.411 31.823 0.047 0.000 0.654 311 V HN 0.304 nan 8.190 nan 0.000 0.451 312 L N -0.618 120.612 121.223 0.012 0.000 2.083 312 L HA -0.179 4.162 4.340 0.002 0.000 0.209 312 L C 2.594 179.487 176.870 0.039 0.000 1.083 312 L CA 1.596 56.437 54.840 0.001 0.000 0.752 312 L CB -0.621 41.399 42.059 -0.066 0.000 0.899 312 L HN 0.304 nan 8.230 nan 0.000 0.433 313 K N -0.257 120.146 120.400 0.004 0.000 2.025 313 K HA -0.126 4.195 4.320 0.002 0.000 0.207 313 K C 2.082 178.683 176.600 0.002 0.000 1.049 313 K CA 1.179 57.465 56.287 -0.000 0.000 0.933 313 K CB -0.288 32.202 32.500 -0.017 0.000 0.714 313 K HN 0.080 nan 8.250 nan 0.000 0.438 314 V N 1.186 121.074 119.914 -0.042 0.000 2.252 314 V HA -0.269 3.852 4.120 0.002 0.000 0.249 314 V C 2.044 178.108 176.094 -0.050 0.000 1.056 314 V CA 1.855 64.093 62.300 -0.102 0.000 1.022 314 V CB -0.581 31.064 31.823 -0.296 0.000 0.641 314 V HN 0.179 nan 8.190 nan 0.000 0.445 315 F N 0.302 120.195 119.950 -0.095 0.000 2.154 315 F HA -0.245 4.283 4.527 0.001 0.000 0.301 315 F C 2.441 178.208 175.800 -0.055 0.000 1.087 315 F CA 2.238 60.193 58.000 -0.075 0.000 1.274 315 F CB -0.171 38.774 39.000 -0.091 0.000 1.009 315 F HN 0.200 nan 8.300 nan 0.000 0.485 316 E N 0.010 120.286 120.200 0.127 0.000 2.033 316 E HA -0.152 4.199 4.350 0.002 0.000 0.189 316 E C 2.104 178.720 176.600 0.026 0.000 0.979 316 E CA 1.331 57.769 56.400 0.064 0.000 0.802 316 E CB -0.299 29.425 29.700 0.040 0.000 0.763 316 E HN 0.399 nan 8.360 nan 0.000 0.449 317 Q N -0.061 119.747 119.800 0.012 0.000 2.170 317 Q HA -0.109 4.232 4.340 0.002 0.000 0.203 317 Q C 1.079 177.076 176.000 -0.005 0.000 0.976 317 Q CA 1.353 57.158 55.803 0.003 0.000 0.858 317 Q CB 0.027 28.768 28.738 0.004 0.000 0.907 317 Q HN 0.339 nan 8.270 nan 0.000 0.433 318 E N 0.290 120.474 120.200 -0.026 0.000 2.437 318 E HA 0.060 4.411 4.350 0.002 0.000 0.195 318 E C -0.591 175.972 176.600 -0.061 0.000 1.029 318 E CA -0.355 56.020 56.400 -0.041 0.000 0.948 318 E CB 0.158 29.827 29.700 -0.051 0.000 1.082 318 E HN 0.244 nan 8.360 nan 0.000 0.456 319 N N 0.800 119.478 118.700 -0.036 0.000 2.708 319 N HA -0.222 4.519 4.740 0.002 0.000 0.251 319 N C 0.538 176.012 175.510 -0.059 0.000 1.017 319 N CA 0.181 53.216 53.050 -0.025 0.000 0.742 319 N CB -0.809 37.669 38.487 -0.016 0.000 0.943 319 N HN 0.311 nan 8.380 nan 0.000 0.539 320 L N -0.785 120.353 121.223 -0.142 0.000 2.079 320 L HA -0.207 4.134 4.340 0.002 0.000 0.210 320 L C 2.111 178.936 176.870 -0.076 0.000 1.081 320 L CA 1.106 55.782 54.840 -0.274 0.000 0.752 320 L CB -0.310 41.207 42.059 -0.904 0.000 0.896 320 L HN 0.428 nan 8.230 nan 0.000 0.433 321 L N -0.679 120.603 121.223 0.099 0.000 1.994 321 L HA -0.253 4.088 4.340 0.002 0.000 0.208 321 L C 2.714 179.610 176.870 0.044 0.000 1.071 321 L CA 1.265 56.182 54.840 0.128 0.000 0.745 321 L CB -0.576 41.558 42.059 0.125 0.000 0.892 321 L HN 0.277 nan 8.230 nan 0.000 0.431 322 Q N 0.806 120.619 119.800 0.023 0.000 2.096 322 Q HA -0.219 4.122 4.340 0.002 0.000 0.204 322 Q C 2.062 178.057 176.000 -0.007 0.000 0.982 322 Q CA 1.785 57.592 55.803 0.007 0.000 0.850 322 Q CB -0.082 28.658 28.738 0.003 0.000 0.901 322 Q HN 0.312 nan 8.270 nan 0.000 0.422 323 K N -0.591 119.794 120.400 -0.025 0.000 2.097 323 K HA -0.063 4.258 4.320 0.002 0.000 0.206 323 K C 2.034 178.613 176.600 -0.034 0.000 1.049 323 K CA 1.009 57.273 56.287 -0.039 0.000 0.933 323 K CB -0.252 32.206 32.500 -0.071 0.000 0.717 323 K HN 0.289 nan 8.250 nan 0.000 0.442 324 A N 2.095 124.899 122.820 -0.025 0.000 1.902 324 A HA -0.199 4.122 4.320 0.002 0.000 0.217 324 A C 1.874 179.452 177.584 -0.009 0.000 1.181 324 A CA 1.574 53.603 52.037 -0.015 0.000 0.623 324 A CB -0.441 18.571 19.000 0.020 0.000 0.818 324 A HN 0.239 nan 8.150 nan 0.000 0.443 325 N N 0.396 119.096 118.700 -0.001 0.000 2.142 325 N HA -0.125 4.616 4.740 0.002 0.000 0.186 325 N C 1.117 176.627 175.510 -0.001 0.000 1.023 325 N CA 1.590 54.640 53.050 0.001 0.000 0.852 325 N CB -0.390 38.100 38.487 0.006 0.000 0.998 325 N HN 0.472 nan 8.380 nan 0.000 0.424 326 D N 1.034 121.432 120.400 -0.004 0.000 2.097 326 D HA -0.115 4.526 4.640 0.002 0.000 0.197 326 D C 2.103 178.400 176.300 -0.005 0.000 0.984 326 D CA 0.366 54.364 54.000 -0.004 0.000 0.826 326 D CB -0.435 40.361 40.800 -0.006 0.000 0.973 326 D HN 0.144 nan 8.370 nan 0.000 0.460 327 L N 1.271 122.486 121.223 -0.014 0.000 2.079 327 L HA -0.029 4.312 4.340 0.002 0.000 0.210 327 L C 2.112 178.976 176.870 -0.010 0.000 1.081 327 L CA 2.130 56.959 54.840 -0.019 0.000 0.752 327 L CB -0.924 41.110 42.059 -0.042 0.000 0.896 327 L HN 0.034 nan 8.230 nan 0.000 0.433 328 G N -1.299 107.498 108.800 -0.007 0.000 2.421 328 G HA2 -0.341 3.620 3.960 0.002 0.000 0.216 328 G HA3 -0.341 3.620 3.960 0.002 0.000 0.216 328 G C 1.493 176.400 174.900 0.013 0.000 1.171 328 G CA 0.825 45.928 45.100 0.004 0.000 0.775 328 G HN 0.475 nan 8.290 nan 0.000 0.543 329 Q N 0.640 120.446 119.800 0.010 0.000 2.050 329 Q HA 0.001 4.342 4.340 0.002 0.000 0.202 329 Q C 2.515 178.524 176.000 0.015 0.000 0.980 329 Q CA 1.633 57.444 55.803 0.013 0.000 0.840 329 Q CB -0.260 28.484 28.738 0.010 0.000 0.898 329 Q HN 0.482 nan 8.270 nan 0.000 0.424 330 K N -0.283 120.126 120.400 0.014 0.000 2.032 330 K HA -0.147 4.174 4.320 0.002 0.000 0.209 330 K C 2.149 178.766 176.600 0.028 0.000 1.048 330 K CA 1.488 57.787 56.287 0.019 0.000 0.927 330 K CB -0.290 32.221 32.500 0.018 0.000 0.712 330 K HN 0.237 nan 8.250 nan 0.000 0.441 331 L N 1.188 122.430 121.223 0.032 0.000 1.994 331 L HA -0.215 4.126 4.340 0.002 0.000 0.208 331 L C 2.427 179.320 176.870 0.039 0.000 1.071 331 L CA 1.456 56.326 54.840 0.050 0.000 0.745 331 L CB -0.410 41.680 42.059 0.051 0.000 0.892 331 L HN 0.164 nan 8.230 nan 0.000 0.431 332 K N -0.095 120.322 120.400 0.030 0.000 2.032 332 K HA -0.205 4.116 4.320 0.002 0.000 0.209 332 K C 1.754 178.362 176.600 0.014 0.000 1.048 332 K CA 1.709 58.010 56.287 0.023 0.000 0.927 332 K CB -0.323 32.192 32.500 0.025 0.000 0.712 332 K HN 0.340 nan 8.250 nan 0.000 0.441 333 D N 0.129 120.537 120.400 0.015 0.000 2.104 333 D HA -0.129 4.512 4.640 0.002 0.000 0.194 333 D C 2.008 178.312 176.300 0.005 0.000 0.994 333 D CA 1.493 55.499 54.000 0.010 0.000 0.830 333 D CB -0.451 40.356 40.800 0.011 0.000 0.959 333 D HN 0.384 nan 8.370 nan 0.000 0.452 334 G N 0.715 109.522 108.800 0.011 0.000 2.422 334 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 334 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 334 G C 1.842 176.736 174.900 -0.010 0.000 1.146 334 G CA 0.272 45.377 45.100 0.008 0.000 0.769 334 G HN 0.239 nan 8.290 nan 0.000 0.547 335 L N -0.280 120.936 121.223 -0.012 0.000 2.109 335 L HA 0.136 4.477 4.340 0.002 0.000 0.207 335 L C 2.805 179.638 176.870 -0.061 0.000 1.086 335 L CA 0.235 55.047 54.840 -0.047 0.000 0.760 335 L CB -0.304 41.738 42.059 -0.028 0.000 0.910 335 L HN 0.143 nan 8.230 nan 0.000 0.437 336 L N -0.297 120.909 121.223 -0.028 0.000 2.131 336 L HA -0.209 4.132 4.340 0.002 0.000 0.210 336 L C 2.807 179.660 176.870 -0.027 0.000 1.092 336 L CA 1.128 55.955 54.840 -0.021 0.000 0.759 336 L CB -0.578 41.479 42.059 -0.003 0.000 0.903 336 L HN 0.265 nan 8.230 nan 0.000 0.435 337 A N 0.146 122.950 122.820 -0.026 0.000 1.897 337 A HA -0.125 4.196 4.320 0.002 0.000 0.215 337 A C 2.145 179.709 177.584 -0.033 0.000 1.181 337 A CA 1.188 53.211 52.037 -0.023 0.000 0.620 337 A CB -0.543 18.448 19.000 -0.014 0.000 0.821 337 A HN 0.363 nan 8.150 nan 0.000 0.443 338 I N -0.147 120.392 120.570 -0.051 0.000 2.454 338 I HA -0.238 3.933 4.170 0.002 0.000 0.254 338 I C 2.777 178.865 176.117 -0.047 0.000 1.156 338 I CA 0.910 62.179 61.300 -0.051 0.000 1.433 338 I CB -0.267 37.635 38.000 -0.163 0.000 1.082 338 I HN 0.352 nan 8.210 nan 0.000 0.432 339 A N 0.543 123.309 122.820 -0.091 0.000 2.014 339 A HA -0.147 4.174 4.320 0.002 0.000 0.218 339 A C 2.126 179.692 177.584 -0.030 0.000 1.163 339 A CA 1.049 53.046 52.037 -0.067 0.000 0.652 339 A CB -0.428 18.538 19.000 -0.056 0.000 0.808 339 A HN 0.418 nan 8.150 nan 0.000 0.449 340 E N -0.113 120.065 120.200 -0.037 0.000 2.333 340 E HA -0.177 4.174 4.350 0.002 0.000 0.198 340 E C 1.689 178.245 176.600 -0.074 0.000 1.007 340 E CA 1.146 57.523 56.400 -0.038 0.000 0.845 340 E CB -0.050 29.630 29.700 -0.032 0.000 0.766 340 E HN 0.622 nan 8.360 nan 0.000 0.507 341 K N -0.309 120.009 120.400 -0.136 0.000 2.190 341 K HA 0.071 4.392 4.320 0.002 0.000 0.202 341 K C 0.532 176.907 176.600 -0.376 0.000 1.045 341 K CA 0.407 56.514 56.287 -0.298 0.000 0.976 341 K CB 0.337 32.549 32.500 -0.480 0.000 0.849 341 K HN 0.138 nan 8.250 nan 0.000 0.468 342 H N 1.201 120.257 119.070 -0.023 0.000 2.641 342 H HA 0.140 4.697 4.556 0.002 0.000 0.295 342 H C -2.157 173.184 175.328 0.021 0.000 1.070 342 H CA -1.993 54.067 56.048 0.020 0.000 1.257 342 H CB 1.342 31.130 29.762 0.044 0.000 1.393 342 H HN -0.007 nan 8.280 nan 0.000 0.464 343 P HA -0.119 nan 4.420 nan 0.000 0.221 343 P C 1.168 178.567 177.300 0.164 0.000 1.150 343 P CA 0.848 64.023 63.100 0.124 0.000 0.800 343 P CB 0.546 32.309 31.700 0.105 0.000 0.787 344 E N 0.073 120.386 120.200 0.190 0.000 2.136 344 E HA -0.173 4.178 4.350 0.002 0.000 0.202 344 E C 0.668 177.353 176.600 0.142 0.000 1.019 344 E CA 0.828 57.342 56.400 0.190 0.000 0.819 344 E CB -1.054 28.780 29.700 0.224 0.000 0.739 344 E HN 0.323 nan 8.360 nan 0.000 0.458 345 I N 1.286 121.922 120.570 0.111 0.000 2.460 345 I HA 0.008 4.179 4.170 0.002 0.000 0.297 345 I C 1.420 177.571 176.117 0.056 0.000 1.139 345 I CA 0.101 61.409 61.300 0.013 0.000 1.340 345 I CB 0.575 38.519 38.000 -0.093 0.000 1.444 345 I HN 0.090 nan 8.210 nan 0.000 0.557 346 G N 4.241 113.065 108.800 0.039 0.000 2.777 346 G HA2 -0.023 3.938 3.960 0.002 0.000 0.211 346 G HA3 -0.023 3.938 3.960 0.002 0.000 0.211 346 G C 0.063 175.107 174.900 0.240 0.000 1.149 346 G CA 0.229 45.473 45.100 0.239 0.000 0.785 346 G HN 0.576 nan 8.290 nan 0.000 0.536 347 D N -1.376 119.069 120.400 0.076 0.000 2.837 347 D HA 0.471 5.112 4.640 0.002 0.000 0.220 347 D C -1.325 174.993 176.300 0.030 0.000 1.236 347 D CA -0.326 53.733 54.000 0.099 0.000 0.838 347 D CB 2.463 43.348 40.800 0.142 0.000 1.647 347 D HN -0.136 nan 8.370 nan 0.000 0.486 348 V N 3.744 123.686 119.914 0.046 0.000 2.488 348 V HA 0.621 4.742 4.120 0.002 0.000 0.293 348 V C -0.252 175.870 176.094 0.046 0.000 1.027 348 V CA -0.604 61.712 62.300 0.027 0.000 0.862 348 V CB 1.254 33.087 31.823 0.017 0.000 1.008 348 V HN 0.628 nan 8.190 nan 0.000 0.428 349 R N 2.887 123.417 120.500 0.050 0.000 2.885 349 R HA 1.003 5.344 4.340 0.002 0.000 0.260 349 R C -0.191 176.154 176.300 0.074 0.000 1.107 349 R CA -0.791 55.347 56.100 0.064 0.000 0.978 349 R CB 2.267 32.614 30.300 0.077 0.000 1.227 349 R HN 1.132 nan 8.270 nan 0.000 0.473 350 G N 0.448 109.286 108.800 0.062 0.000 2.397 350 G HA2 0.156 4.117 3.960 0.002 0.000 0.453 350 G HA3 0.156 4.117 3.960 0.002 0.000 0.453 350 G C -1.399 173.509 174.900 0.013 0.000 1.579 350 G CA -1.072 44.054 45.100 0.044 0.000 0.906 350 G HN 0.383 nan 8.290 nan 0.000 0.675 351 L N 2.327 123.536 121.223 -0.022 0.000 2.312 351 L HA 0.598 4.939 4.340 0.002 0.000 0.281 351 L C 1.717 178.569 176.870 -0.031 0.000 1.070 351 L CA 0.718 55.546 54.840 -0.020 0.000 0.805 351 L CB 1.053 43.094 42.059 -0.029 0.000 1.174 351 L HN 1.781 nan 8.230 nan 0.000 0.434 352 G N 2.922 111.714 108.800 -0.013 0.000 2.651 352 G HA2 -0.398 3.563 3.960 0.002 0.000 0.315 352 G HA3 -0.398 3.563 3.960 0.002 0.000 0.315 352 G C 0.630 175.522 174.900 -0.013 0.000 1.258 352 G CA 0.499 45.591 45.100 -0.013 0.000 1.002 352 G HN 0.929 nan 8.290 nan 0.000 0.551 353 A N -0.741 122.066 122.820 -0.022 0.000 2.423 353 A HA 0.679 5.000 4.320 0.002 0.000 0.246 353 A C 1.269 178.852 177.584 -0.001 0.000 1.278 353 A CA 0.878 52.905 52.037 -0.017 0.000 0.903 353 A CB -0.013 18.967 19.000 -0.032 0.000 0.997 353 A HN 0.588 nan 8.150 nan 0.000 0.510 354 M N 2.262 121.838 119.600 -0.041 0.000 3.396 354 M HA 0.261 4.742 4.480 0.002 0.000 0.255 354 M C -1.172 175.210 176.300 0.136 0.000 1.398 354 M CA -0.006 55.230 55.300 -0.105 0.000 1.554 354 M CB -0.310 32.004 32.600 -0.477 0.000 1.070 354 M HN 0.131 nan 8.290 nan 0.000 0.587 355 I N 1.575 122.320 120.570 0.292 0.000 2.488 355 I HA 0.770 4.941 4.170 0.002 0.000 0.299 355 I C 0.174 176.425 176.117 0.224 0.000 0.984 355 I CA -0.618 60.825 61.300 0.237 0.000 1.250 355 I CB 1.145 39.209 38.000 0.106 0.000 1.389 355 I HN 0.502 nan 8.210 nan 0.000 0.488 356 A N 6.147 129.030 122.820 0.106 0.000 2.608 356 A HA 0.843 5.163 4.320 0.002 0.000 0.292 356 A C -1.111 176.442 177.584 -0.052 0.000 1.066 356 A CA -0.575 51.418 52.037 -0.073 0.000 0.676 356 A CB 1.959 20.809 19.000 -0.249 0.000 1.277 356 A HN 0.699 nan 8.150 nan 0.000 0.413 357 I N -1.819 118.699 120.570 -0.087 0.000 2.647 357 I HA 0.809 4.980 4.170 0.002 0.000 0.295 357 I C -0.607 175.433 176.117 -0.128 0.000 1.078 357 I CA -0.504 60.751 61.300 -0.075 0.000 1.048 357 I CB 2.167 40.140 38.000 -0.046 0.000 1.239 357 I HN 0.738 nan 8.210 nan 0.000 0.421 358 E N 6.046 126.136 120.200 -0.183 0.000 2.158 358 E HA 0.571 4.922 4.350 0.002 0.000 0.271 358 E C -1.523 174.737 176.600 -0.566 0.000 0.911 358 E CA -0.779 55.417 56.400 -0.339 0.000 0.767 358 E CB 1.710 31.221 29.700 -0.316 0.000 1.120 358 E HN 0.670 nan 8.360 nan 0.000 0.405 359 L N 4.848 125.777 121.223 -0.490 0.000 2.325 359 L HA 0.527 4.868 4.340 0.002 0.000 0.279 359 L C -0.526 175.994 176.870 -0.584 0.000 1.054 359 L CA -0.616 53.987 54.840 -0.394 0.000 0.804 359 L CB 0.696 42.692 42.059 -0.106 0.000 1.200 359 L HN 0.566 nan 8.230 nan 0.000 0.436 360 F N -0.458 119.493 119.950 0.001 0.000 2.603 360 F HA 0.334 4.861 4.527 0.001 0.000 0.317 360 F C 0.148 175.959 175.800 0.018 0.000 1.066 360 F CA -0.993 56.997 58.000 -0.016 0.000 0.941 360 F CB 1.779 40.725 39.000 -0.091 0.000 1.291 360 F HN 0.396 nan 8.300 nan 0.000 0.472 361 E N 1.270 121.610 120.200 0.234 0.000 2.070 361 E HA 0.131 4.482 4.350 0.002 0.000 0.282 361 E C -1.044 175.634 176.600 0.130 0.000 1.104 361 E CA 0.169 56.651 56.400 0.136 0.000 0.876 361 E CB 0.205 29.959 29.700 0.090 0.000 1.055 361 E HN 0.578 nan 8.360 nan 0.000 0.401 362 D N 2.437 122.912 120.400 0.126 0.000 3.041 362 D HA -0.186 4.455 4.640 0.002 0.000 0.220 362 D C 0.788 177.169 176.300 0.136 0.000 1.157 362 D CA 1.212 55.278 54.000 0.110 0.000 0.876 362 D CB -1.386 39.460 40.800 0.076 0.000 1.107 362 D HN 0.875 nan 8.370 nan 0.000 0.422 363 G N 0.056 108.977 108.800 0.201 0.000 2.153 363 G HA2 -0.343 3.618 3.960 0.002 0.000 0.252 363 G HA3 -0.343 3.618 3.960 0.002 0.000 0.252 363 G C -0.141 174.879 174.900 0.200 0.000 0.994 363 G CA 0.185 45.439 45.100 0.257 0.000 0.698 363 G HN 0.543 nan 8.290 nan 0.000 0.521 364 D N 0.196 120.656 120.400 0.100 0.000 2.402 364 D HA 0.402 5.043 4.640 0.002 0.000 0.235 364 D C 1.106 177.242 176.300 -0.274 0.000 1.226 364 D CA -0.564 53.430 54.000 -0.009 0.000 0.918 364 D CB -0.065 40.740 40.800 0.008 0.000 1.043 364 D HN 0.361 nan 8.370 nan 0.000 0.506 365 H N 2.925 121.590 119.070 -0.676 0.000 4.607 365 H HA 0.024 4.581 4.556 0.002 0.000 0.210 365 H C 0.444 175.406 175.328 -0.611 0.000 0.880 365 H CA 0.611 55.936 56.048 -1.205 0.000 1.259 365 H CB -0.919 28.387 29.762 -0.760 0.000 1.349 365 H HN 0.576 nan 8.280 nan 0.000 0.886 366 N N -1.389 117.136 118.700 -0.292 0.000 2.002 366 N HA 0.001 4.742 4.740 0.002 0.000 0.222 366 N C -0.509 174.974 175.510 -0.045 0.000 1.396 366 N CA -0.350 52.655 53.050 -0.075 0.000 0.725 366 N CB 0.622 39.078 38.487 -0.051 0.000 1.183 366 N HN 0.002 nan 8.380 nan 0.000 0.540 367 K N 1.724 122.136 120.400 0.019 0.000 2.682 367 K HA 0.326 4.647 4.320 0.002 0.000 0.189 367 K C -2.840 173.879 176.600 0.198 0.000 1.062 367 K CA -1.576 54.752 56.287 0.069 0.000 0.997 367 K CB 1.492 34.031 32.500 0.065 0.000 1.405 367 K HN -0.013 nan 8.250 nan 0.000 0.588 368 P HA -0.119 nan 4.420 nan 0.000 0.257 368 P C -0.439 176.925 177.300 0.106 0.000 1.189 368 P CA 0.261 63.462 63.100 0.169 0.000 0.780 368 P CB 0.277 32.029 31.700 0.086 0.000 0.772 369 D N 3.937 124.388 120.400 0.085 0.000 2.801 369 D HA 0.104 4.745 4.640 0.002 0.000 0.232 369 D C 1.415 177.728 176.300 0.021 0.000 1.128 369 D CA -0.036 53.992 54.000 0.046 0.000 1.003 369 D CB -0.150 40.673 40.800 0.038 0.000 1.110 369 D HN 0.218 nan 8.370 nan 0.000 0.477 370 A N 2.371 125.223 122.820 0.052 0.000 1.948 370 A HA -0.240 4.081 4.320 0.002 0.000 0.220 370 A C 2.143 179.725 177.584 -0.004 0.000 1.177 370 A CA 1.280 53.350 52.037 0.056 0.000 0.636 370 A CB -0.151 18.913 19.000 0.106 0.000 0.815 370 A HN 0.386 nan 8.150 nan 0.000 0.449 371 K N -1.102 119.289 120.400 -0.016 0.000 2.063 371 K HA -0.136 4.185 4.320 0.002 0.000 0.208 371 K C 1.930 178.491 176.600 -0.065 0.000 1.048 371 K CA 1.464 57.726 56.287 -0.042 0.000 0.928 371 K CB -0.361 32.119 32.500 -0.033 0.000 0.713 371 K HN 0.421 nan 8.250 nan 0.000 0.442 372 L N 1.232 122.415 121.223 -0.066 0.000 2.056 372 L HA -0.124 4.217 4.340 0.002 0.000 0.207 372 L C 1.974 178.747 176.870 -0.162 0.000 1.078 372 L CA 1.892 56.662 54.840 -0.116 0.000 0.749 372 L CB -0.727 41.274 42.059 -0.097 0.000 0.901 372 L HN 0.088 nan 8.230 nan 0.000 0.433 373 T N 0.097 114.583 114.554 -0.113 0.000 2.684 373 T HA -0.201 4.150 4.350 0.002 0.000 0.267 373 T C 1.889 176.520 174.700 -0.115 0.000 1.036 373 T CA 1.567 63.600 62.100 -0.112 0.000 1.148 373 T CB -0.603 68.232 68.868 -0.056 0.000 0.863 373 T HN 0.527 nan 8.240 nan 0.000 0.436 374 A N 1.060 123.825 122.820 -0.091 0.000 1.969 374 A HA -0.106 4.215 4.320 0.002 0.000 0.218 374 A C 2.202 179.721 177.584 -0.109 0.000 1.169 374 A CA 1.807 53.788 52.037 -0.094 0.000 0.635 374 A CB -0.518 18.429 19.000 -0.088 0.000 0.810 374 A HN 0.657 nan 8.150 nan 0.000 0.445 375 E N -0.183 119.940 120.200 -0.127 0.000 2.072 375 E HA -0.137 4.214 4.350 0.002 0.000 0.190 375 E C 1.741 178.238 176.600 -0.171 0.000 0.982 375 E CA 1.013 57.332 56.400 -0.135 0.000 0.803 375 E CB -0.129 29.487 29.700 -0.140 0.000 0.755 375 E HN 0.461 nan 8.360 nan 0.000 0.453 376 I N 1.264 121.686 120.570 -0.247 0.000 2.286 376 I HA -0.212 3.959 4.170 0.002 0.000 0.248 376 I C 2.482 178.496 176.117 -0.172 0.000 1.115 376 I CA 0.755 61.869 61.300 -0.310 0.000 1.392 376 I CB -0.961 36.743 38.000 -0.493 0.000 1.065 376 I HN 0.120 nan 8.210 nan 0.000 0.418 377 V N 1.373 121.214 119.914 -0.121 0.000 2.261 377 V HA -0.265 3.856 4.120 0.002 0.000 0.246 377 V C 2.853 178.937 176.094 -0.017 0.000 1.047 377 V CA 1.890 64.161 62.300 -0.049 0.000 1.015 377 V CB -1.122 30.669 31.823 -0.053 0.000 0.642 377 V HN 0.454 nan 8.190 nan 0.000 0.446 378 A N -0.090 122.701 122.820 -0.049 0.000 1.883 378 A HA -0.264 4.057 4.320 0.002 0.000 0.217 378 A C 2.363 179.933 177.584 -0.022 0.000 1.186 378 A CA 2.112 54.133 52.037 -0.027 0.000 0.624 378 A CB -0.549 18.421 19.000 -0.050 0.000 0.822 378 A HN 0.519 nan 8.150 nan 0.000 0.444 379 R N -0.676 119.788 120.500 -0.060 0.000 2.080 379 R HA -0.120 4.221 4.340 0.002 0.000 0.236 379 R C 2.557 178.828 176.300 -0.048 0.000 1.137 379 R CA 1.326 57.388 56.100 -0.062 0.000 0.943 379 R CB -0.614 29.626 30.300 -0.101 0.000 0.846 379 R HN 0.517 nan 8.270 nan 0.000 0.431 380 A N 1.431 124.216 122.820 -0.058 0.000 1.917 380 A HA -0.257 4.064 4.320 0.002 0.000 0.219 380 A C 2.167 179.737 177.584 -0.023 0.000 1.182 380 A CA 1.746 53.749 52.037 -0.058 0.000 0.633 380 A CB -0.646 18.313 19.000 -0.068 0.000 0.819 380 A HN 0.296 nan 8.150 nan 0.000 0.448 381 R N -0.504 120.012 120.500 0.026 0.000 2.091 381 R HA -0.188 4.153 4.340 0.002 0.000 0.238 381 R C 1.244 177.592 176.300 0.079 0.000 1.136 381 R CA 1.919 58.065 56.100 0.075 0.000 0.959 381 R CB -0.416 29.973 30.300 0.148 0.000 0.856 381 R HN 0.458 nan 8.270 nan 0.000 0.437 382 D N 0.422 120.842 120.400 0.033 0.000 2.219 382 D HA -0.104 4.537 4.640 0.002 0.000 0.205 382 D C 0.902 177.186 176.300 -0.026 0.000 0.970 382 D CA 1.229 55.235 54.000 0.010 0.000 0.851 382 D CB 0.065 40.861 40.800 -0.006 0.000 0.943 382 D HN 0.301 nan 8.370 nan 0.000 0.488 383 K N -0.343 120.033 120.400 -0.039 0.000 2.446 383 K HA 0.269 4.590 4.320 0.002 0.000 0.203 383 K C 0.821 177.362 176.600 -0.097 0.000 1.027 383 K CA 0.222 56.467 56.287 -0.070 0.000 1.166 383 K CB 0.821 33.279 32.500 -0.070 0.000 0.869 383 K HN 0.051 nan 8.250 nan 0.000 0.504 384 G N 1.953 110.704 108.800 -0.083 0.000 2.176 384 G HA2 -0.247 3.714 3.960 0.002 0.000 0.252 384 G HA3 -0.247 3.714 3.960 0.002 0.000 0.252 384 G C -0.436 174.454 174.900 -0.015 0.000 1.024 384 G CA -0.075 44.957 45.100 -0.114 0.000 0.755 384 G HN 0.253 nan 8.290 nan 0.000 0.507 385 L N 1.461 122.667 121.223 -0.030 0.000 2.316 385 L HA 0.666 5.007 4.340 0.002 0.000 0.280 385 L C -0.022 176.789 176.870 -0.098 0.000 1.006 385 L CA -1.369 53.407 54.840 -0.107 0.000 0.836 385 L CB 0.899 42.828 42.059 -0.216 0.000 1.221 385 L HN 0.077 nan 8.230 nan 0.000 0.418 386 I N 6.684 127.183 120.570 -0.118 0.000 2.379 386 I HA 0.276 4.447 4.170 0.002 0.000 0.290 386 I C 0.070 176.169 176.117 -0.030 0.000 1.063 386 I CA 0.070 61.219 61.300 -0.252 0.000 1.351 386 I CB 0.309 38.122 38.000 -0.311 0.000 1.410 386 I HN 0.581 nan 8.210 nan 0.000 0.505 387 L N 6.657 127.922 121.223 0.071 0.000 2.256 387 L HA 0.683 5.024 4.340 0.002 0.000 0.261 387 L C -0.554 176.406 176.870 0.150 0.000 1.022 387 L CA -0.930 53.982 54.840 0.120 0.000 0.828 387 L CB 2.476 44.573 42.059 0.063 0.000 1.374 387 L HN 0.301 nan 8.230 nan 0.000 0.436 388 L N 0.279 121.533 121.223 0.051 0.000 2.455 388 L HA 0.482 4.823 4.340 0.002 0.000 0.264 388 L C -0.568 176.257 176.870 -0.074 0.000 0.968 388 L CA -0.416 54.419 54.840 -0.008 0.000 0.827 388 L CB 2.428 44.471 42.059 -0.025 0.000 1.317 388 L HN 0.709 nan 8.230 nan 0.000 0.407 389 S N 0.619 116.274 115.700 -0.074 0.000 2.690 389 S HA 0.869 5.340 4.470 0.002 0.000 0.291 389 S C -0.244 174.293 174.600 -0.105 0.000 1.138 389 S CA -0.615 57.533 58.200 -0.087 0.000 1.013 389 S CB 2.135 65.314 63.200 -0.036 0.000 1.053 389 S HN 0.897 nan 8.310 nan 0.000 0.539 390 C N -1.728 117.489 119.300 -0.137 0.000 3.266 390 C HA 0.989 5.450 4.460 0.002 0.000 0.369 390 C C 0.301 175.174 174.990 -0.196 0.000 1.580 390 C CA -0.024 58.894 59.018 -0.167 0.000 1.165 390 C CB 0.284 27.892 27.740 -0.221 0.000 1.835 390 C HN 2.498 nan 8.230 nan 0.000 0.433 391 G N 0.772 109.447 108.800 -0.208 0.000 2.692 391 G HA2 0.136 4.096 3.960 0.002 0.000 0.686 391 G HA3 0.136 4.096 3.960 0.002 0.000 0.686 391 G C -1.717 172.945 174.900 -0.397 0.000 1.243 391 G CA 0.009 44.997 45.100 -0.187 0.000 0.782 391 G HN 0.831 nan 8.290 nan 0.000 0.625 392 P HA -0.132 nan 4.420 nan 0.000 0.216 392 P C 1.037 177.803 177.300 -0.890 0.000 1.150 392 P CA 1.739 64.445 63.100 -0.658 0.000 0.837 392 P CB 0.008 31.316 31.700 -0.652 0.000 0.786 393 Y N -2.501 117.626 120.300 -0.289 0.000 2.461 393 Y HA 0.142 4.692 4.550 0.001 0.000 0.277 393 Y C 0.321 176.276 175.900 0.092 0.000 1.182 393 Y CA -0.562 57.497 58.100 -0.068 0.000 1.276 393 Y CB -0.810 37.666 38.460 0.027 0.000 1.087 393 Y HN -0.173 nan 8.280 nan 0.000 0.519 394 Y N -0.046 120.282 120.300 0.046 0.000 3.825 394 Y HA -0.329 4.222 4.550 0.002 0.000 0.221 394 Y C 0.642 176.536 175.900 -0.011 0.000 1.195 394 Y CA 0.543 58.639 58.100 -0.007 0.000 1.699 394 Y CB -2.369 36.078 38.460 -0.022 0.000 1.531 394 Y HN 0.469 nan 8.280 nan 0.000 0.640 395 N N -0.860 117.893 118.700 0.090 0.000 2.328 395 N HA 0.321 5.062 4.740 0.002 0.000 0.247 395 N C -0.745 174.718 175.510 -0.079 0.000 1.165 395 N CA 0.117 53.173 53.050 0.011 0.000 0.873 395 N CB 0.505 39.002 38.487 0.017 0.000 1.125 395 N HN 0.159 nan 8.380 nan 0.000 0.513 396 V N 1.207 121.070 119.914 -0.085 0.000 2.531 396 V HA 0.443 4.564 4.120 0.002 0.000 0.301 396 V C -0.299 175.694 176.094 -0.168 0.000 1.034 396 V CA -0.767 61.442 62.300 -0.151 0.000 0.865 396 V CB 2.294 33.998 31.823 -0.198 0.000 0.995 396 V HN 0.133 nan 8.190 nan 0.000 0.424 397 L N 6.033 127.158 121.223 -0.163 0.000 2.296 397 L HA 0.689 5.030 4.340 0.002 0.000 0.286 397 L C 0.132 176.854 176.870 -0.247 0.000 1.023 397 L CA -0.540 54.210 54.840 -0.149 0.000 0.812 397 L CB 1.492 43.520 42.059 -0.052 0.000 1.223 397 L HN 0.728 nan 8.230 nan 0.000 0.421 398 R N 3.641 123.932 120.500 -0.348 0.000 2.562 398 R HA 0.697 5.038 4.340 0.002 0.000 0.298 398 R C -1.120 175.039 176.300 -0.236 0.000 0.961 398 R CA -0.752 55.004 56.100 -0.574 0.000 0.881 398 R CB 1.720 31.212 30.300 -1.348 0.000 1.159 398 R HN 0.452 nan 8.270 nan 0.000 0.450 399 I N 4.253 124.773 120.570 -0.082 0.000 2.304 399 I HA 0.168 4.339 4.170 0.002 0.000 0.291 399 I C 0.152 176.278 176.117 0.014 0.000 1.018 399 I CA -0.576 60.737 61.300 0.021 0.000 1.260 399 I CB 1.217 39.245 38.000 0.047 0.000 1.390 399 I HN 0.592 nan 8.210 nan 0.000 0.475 400 L N 7.563 128.762 121.223 -0.039 0.000 3.255 400 L HA 0.281 4.622 4.340 0.002 0.000 0.293 400 L C 0.086 176.875 176.870 -0.136 0.000 1.302 400 L CA -0.249 54.576 54.840 -0.025 0.000 0.977 400 L CB 1.038 43.124 42.059 0.045 0.000 1.390 400 L HN 0.392 nan 8.230 nan 0.000 0.588 401 V N 1.758 121.474 119.914 -0.329 0.000 2.763 401 V HA 0.173 4.294 4.120 0.002 0.000 0.306 401 V C -1.744 174.203 176.094 -0.245 0.000 1.059 401 V CA -1.031 61.018 62.300 -0.419 0.000 1.138 401 V CB 1.139 32.379 31.823 -0.971 0.000 0.940 401 V HN 0.116 nan 8.190 nan 0.000 0.489 402 P HA 0.044 nan 4.420 nan 0.000 0.266 402 P C 0.722 177.946 177.300 -0.126 0.000 1.193 402 P CA 0.321 63.347 63.100 -0.122 0.000 0.770 402 P CB 0.350 31.994 31.700 -0.092 0.000 0.836 403 L N 1.389 122.542 121.223 -0.116 0.000 2.376 403 L HA -0.072 4.269 4.340 0.002 0.000 0.219 403 L C 1.687 178.483 176.870 -0.123 0.000 1.133 403 L CA 1.435 56.198 54.840 -0.128 0.000 0.816 403 L CB -1.058 40.901 42.059 -0.166 0.000 0.933 403 L HN 0.460 nan 8.230 nan 0.000 0.449 404 T N -2.223 112.268 114.554 -0.106 0.000 3.324 404 T HA 0.172 4.523 4.350 0.002 0.000 0.250 404 T C 0.609 175.280 174.700 -0.047 0.000 1.059 404 T CA -0.263 61.794 62.100 -0.071 0.000 0.951 404 T CB -0.560 68.289 68.868 -0.033 0.000 1.030 404 T HN 0.128 nan 8.240 nan 0.000 0.576 405 I N 1.589 122.124 120.570 -0.057 0.000 2.836 405 I HA 0.144 4.315 4.170 0.002 0.000 0.285 405 I C 0.183 176.291 176.117 -0.014 0.000 1.174 405 I CA -0.437 60.842 61.300 -0.035 0.000 1.405 405 I CB 0.791 38.755 38.000 -0.060 0.000 1.385 405 I HN 0.283 nan 8.210 nan 0.000 0.594 406 E N 5.166 125.371 120.200 0.008 0.000 2.343 406 E HA 0.023 4.374 4.350 0.002 0.000 0.269 406 E C 0.288 176.899 176.600 0.019 0.000 1.047 406 E CA -0.537 55.870 56.400 0.012 0.000 0.874 406 E CB 0.730 30.443 29.700 0.021 0.000 1.033 406 E HN 0.534 nan 8.360 nan 0.000 0.409 407 D N 2.328 122.736 120.400 0.014 0.000 2.158 407 D HA -0.229 4.412 4.640 0.002 0.000 0.197 407 D C 1.686 178.002 176.300 0.027 0.000 0.995 407 D CA 1.542 55.552 54.000 0.017 0.000 0.846 407 D CB -0.173 40.634 40.800 0.011 0.000 0.941 407 D HN 0.527 nan 8.370 nan 0.000 0.456 408 A N 0.935 123.770 122.820 0.025 0.000 1.930 408 A HA -0.213 4.108 4.320 0.002 0.000 0.217 408 A C 2.143 179.749 177.584 0.038 0.000 1.175 408 A CA 1.286 53.338 52.037 0.026 0.000 0.627 408 A CB -0.578 18.434 19.000 0.020 0.000 0.815 408 A HN 0.219 nan 8.150 nan 0.000 0.443 409 Q N -0.614 119.218 119.800 0.052 0.000 2.297 409 Q HA 0.002 4.343 4.340 0.002 0.000 0.204 409 Q C 1.866 177.951 176.000 0.141 0.000 0.962 409 Q CA 1.020 56.874 55.803 0.085 0.000 0.879 409 Q CB -0.240 28.556 28.738 0.097 0.000 0.947 409 Q HN 0.745 nan 8.270 nan 0.000 0.462 410 I N 0.357 120.996 120.570 0.116 0.000 2.202 410 I HA -0.256 3.915 4.170 0.002 0.000 0.242 410 I C 2.266 178.449 176.117 0.111 0.000 1.091 410 I CA 0.866 62.252 61.300 0.143 0.000 1.368 410 I CB -0.193 37.854 38.000 0.078 0.000 1.058 410 I HN 0.157 nan 8.210 nan 0.000 0.410 411 R N 0.626 121.163 120.500 0.062 0.000 2.081 411 R HA -0.225 4.116 4.340 0.002 0.000 0.235 411 R C 2.118 178.430 176.300 0.020 0.000 1.131 411 R CA 1.447 57.568 56.100 0.036 0.000 0.960 411 R CB -0.899 29.415 30.300 0.023 0.000 0.856 411 R HN 0.543 nan 8.270 nan 0.000 0.436 412 Q N 0.163 119.972 119.800 0.016 0.000 2.119 412 Q HA -0.096 4.245 4.340 0.002 0.000 0.201 412 Q C 1.947 177.903 176.000 -0.074 0.000 0.972 412 Q CA 1.743 57.533 55.803 -0.021 0.000 0.847 412 Q CB -0.227 28.500 28.738 -0.017 0.000 0.903 412 Q HN 0.380 nan 8.270 nan 0.000 0.433 413 G N 1.155 109.911 108.800 -0.074 0.000 2.414 413 G HA2 -0.215 3.746 3.960 0.002 0.000 0.215 413 G HA3 -0.215 3.746 3.960 0.002 0.000 0.215 413 G C 1.396 176.171 174.900 -0.209 0.000 1.188 413 G CA 0.675 45.579 45.100 -0.327 0.000 0.783 413 G HN 0.312 nan 8.290 nan 0.000 0.537 414 L N 0.186 121.390 121.223 -0.033 0.000 2.083 414 L HA -0.069 4.272 4.340 0.002 0.000 0.209 414 L C 2.798 179.654 176.870 -0.022 0.000 1.083 414 L CA 1.425 56.263 54.840 -0.003 0.000 0.752 414 L CB -0.238 41.842 42.059 0.035 0.000 0.899 414 L HN 0.240 nan 8.230 nan 0.000 0.433 415 E N 0.899 121.083 120.200 -0.028 0.000 2.047 415 E HA -0.197 4.154 4.350 0.002 0.000 0.191 415 E C 2.070 178.652 176.600 -0.031 0.000 0.987 415 E CA 1.492 57.880 56.400 -0.020 0.000 0.799 415 E CB -0.236 29.453 29.700 -0.020 0.000 0.752 415 E HN 0.400 nan 8.360 nan 0.000 0.449 416 I N 0.357 120.885 120.570 -0.071 0.000 2.208 416 I HA -0.286 3.885 4.170 0.002 0.000 0.245 416 I C 2.382 178.469 176.117 -0.050 0.000 1.097 416 I CA 1.137 62.389 61.300 -0.080 0.000 1.363 416 I CB -0.354 37.562 38.000 -0.140 0.000 1.051 416 I HN 0.164 nan 8.210 nan 0.000 0.413 417 I N 0.096 120.636 120.570 -0.051 0.000 2.163 417 I HA -0.346 3.825 4.170 0.002 0.000 0.243 417 I C 2.847 179.048 176.117 0.141 0.000 1.085 417 I CA 1.676 63.003 61.300 0.045 0.000 1.347 417 I CB -0.432 37.594 38.000 0.044 0.000 1.044 417 I HN 0.262 nan 8.210 nan 0.000 0.408 418 S N 0.420 116.161 115.700 0.069 0.000 2.365 418 S HA -0.299 4.171 4.470 0.002 0.000 0.225 418 S C 2.033 176.699 174.600 0.110 0.000 1.039 418 S CA 1.836 60.087 58.200 0.085 0.000 1.033 418 S CB -0.276 62.956 63.200 0.053 0.000 0.887 418 S HN 0.453 nan 8.310 nan 0.000 0.447 419 Q N -0.380 119.455 119.800 0.059 0.000 2.061 419 Q HA -0.138 4.202 4.340 0.002 0.000 0.204 419 Q C 2.623 178.638 176.000 0.025 0.000 0.984 419 Q CA 1.904 57.731 55.803 0.040 0.000 0.846 419 Q CB -0.542 28.199 28.738 0.005 0.000 0.902 419 Q HN 0.670 nan 8.270 nan 0.000 0.421 420 C N -0.248 119.054 119.300 0.004 0.000 2.413 420 C HA -0.149 4.312 4.460 0.002 0.000 0.276 420 C C 2.303 177.201 174.990 -0.153 0.000 1.248 420 C CA 0.581 59.550 59.018 -0.081 0.000 1.742 420 C CB -1.057 26.608 27.740 -0.125 0.000 2.017 420 C HN 0.434 nan 8.230 nan 0.000 0.481 421 F N 0.882 120.692 119.950 -0.234 0.000 2.325 421 F HA -0.075 4.454 4.527 0.002 0.000 0.299 421 F C 2.230 177.825 175.800 -0.341 0.000 1.090 421 F CA 1.452 59.171 58.000 -0.468 0.000 1.392 421 F CB -0.404 38.023 39.000 -0.955 0.000 1.053 421 F HN 0.283 nan 8.300 nan 0.000 0.521 422 D N 0.081 120.533 120.400 0.087 0.000 2.106 422 D HA -0.110 4.531 4.640 0.002 0.000 0.203 422 D C 1.943 178.301 176.300 0.097 0.000 0.977 422 D CA 1.082 55.211 54.000 0.214 0.000 0.844 422 D CB -0.449 40.464 40.800 0.189 0.000 1.002 422 D HN 0.312 nan 8.370 nan 0.000 0.461 423 E N 0.649 120.871 120.200 0.038 0.000 2.396 423 E HA -0.106 4.244 4.350 0.002 0.000 0.200 423 E C 1.705 178.297 176.600 -0.013 0.000 1.023 423 E CA 0.624 57.029 56.400 0.008 0.000 0.857 423 E CB 0.117 29.810 29.700 -0.011 0.000 0.775 423 E HN 0.170 nan 8.360 nan 0.000 0.525 424 A N 1.203 124.002 122.820 -0.035 0.000 1.901 424 A HA -0.038 4.283 4.320 0.002 0.000 0.210 424 A C 1.951 179.527 177.584 -0.013 0.000 1.208 424 A CA 0.570 52.569 52.037 -0.063 0.000 0.644 424 A CB -0.055 18.850 19.000 -0.158 0.000 0.863 424 A HN -0.015 nan 8.150 nan 0.000 0.454 425 K N -0.045 120.379 120.400 0.039 0.000 2.555 425 K HA 0.005 4.326 4.320 0.002 0.000 0.193 425 K C 0.822 177.465 176.600 0.071 0.000 1.032 425 K CA 0.155 56.497 56.287 0.091 0.000 1.004 425 K CB -0.072 32.556 32.500 0.214 0.000 0.804 425 K HN 0.623 nan 8.250 nan 0.000 0.496 426 Q N 0.000 119.831 119.800 0.051 0.000 2.315 426 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 426 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 426 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481