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 1we3_1_I DATA FIRST_RESID 3 DATA SEQUENCE AKILVFDEAA RRALERGVNA VANAVKVTLG PRGRNVVLEK KFGSPTITKD DATA SEQUENCE GVTVAKEVEL EDHLENIGAQ LLKEVASKTN DVAGDGTTTA TVLAQAIVRE DATA SEQUENCE GLKNVAAGAN PLALKRGIEK AVEAAVEKIK ALAIPVEDRK AIEEVATISA DATA SEQUENCE NDPEVGKLIA DAMEKVGKEG IITVEESKSL ETELKFVEGY QFDKGYISPY DATA SEQUENCE FVTNPETMEA VLEDAFILIV EKKVSNVREL LPILEQVAQT GKPLLIIAED DATA SEQUENCE VEGEALATLV VNKLRGTLSV AAVKAPGFGD RRKEMLKDIA AVTGGTVISE DATA SEQUENCE ELGFKLENAT LSMLGRAERV RITKDETTIV GGKGKKEDIE ARINGIKKEL DATA SEQUENCE ETTDSEYARE KLQERLAKLA GGVAVIRVGA ATETELKEKK HRFEDALNAT DATA SEQUENCE RAAVEEGIVP GGGVTLLRAI SAVEELIKKL EGDEATGAKI VRRALEEPAR DATA SEQUENCE QIAENAGYEG SVIVQQILAE TKNPRYGFNA ATGEFVDMVE AGIVDPAKVT DATA SEQUENCE RSALQNAASI GALILTTEAV VAEKP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.557 177.584 -0.045 0.000 1.274 3 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 3 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 4 K N 0.456 120.831 120.400 -0.042 0.000 2.646 4 K HA 0.724 5.044 4.320 0.000 0.000 0.270 4 K C -0.250 176.320 176.600 -0.050 0.000 1.026 4 K CA -0.523 55.728 56.287 -0.059 0.000 1.043 4 K CB 1.236 33.706 32.500 -0.050 0.000 1.383 4 K HN 0.959 nan 8.250 nan 0.000 0.513 5 I N 0.808 121.343 120.570 -0.058 0.000 2.637 5 I HA 0.189 4.359 4.170 0.000 0.000 0.285 5 I C -1.515 174.568 176.117 -0.058 0.000 1.222 5 I CA -0.500 60.776 61.300 -0.040 0.000 1.067 5 I CB 0.746 38.721 38.000 -0.041 0.000 1.279 5 I HN 0.351 nan 8.210 nan 0.000 0.441 6 L N 7.171 128.372 121.223 -0.037 0.000 2.418 6 L HA 0.658 4.998 4.340 0.000 0.000 0.265 6 L C -0.692 176.108 176.870 -0.116 0.000 1.143 6 L CA -0.689 54.076 54.840 -0.124 0.000 0.809 6 L CB 1.635 43.679 42.059 -0.025 0.000 1.124 6 L HN 0.361 nan 8.230 nan 0.000 0.456 7 V N 2.220 121.925 119.914 -0.348 0.000 2.752 7 V HA 0.402 4.523 4.120 0.000 0.000 0.302 7 V C -0.799 175.079 176.094 -0.360 0.000 1.133 7 V CA -0.551 61.650 62.300 -0.166 0.000 0.919 7 V CB 1.718 33.490 31.823 -0.084 0.000 1.026 7 V HN 0.425 nan 8.190 nan 0.000 0.429 8 F N 0.594 120.546 119.950 0.003 0.000 2.611 8 F HA 0.627 5.154 4.527 -0.000 0.000 0.374 8 F C 1.199 177.001 175.800 0.003 0.000 1.110 8 F CA -0.650 57.352 58.000 0.003 0.000 1.090 8 F CB 0.309 39.310 39.000 0.002 0.000 1.388 8 F HN 0.584 nan 8.300 nan 0.000 0.501 9 D N 0.180 120.720 120.400 0.234 0.000 3.470 9 D HA -0.335 4.305 4.640 0.000 0.000 0.175 9 D C 1.401 177.747 176.300 0.076 0.000 1.216 9 D CA 1.624 55.697 54.000 0.122 0.000 0.889 9 D CB -0.571 40.291 40.800 0.102 0.000 0.506 9 D HN 0.775 nan 8.370 nan 0.000 0.500 10 E N 0.710 120.945 120.200 0.058 0.000 2.171 10 E HA -0.213 4.137 4.350 0.000 0.000 0.197 10 E C 2.100 178.724 176.600 0.040 0.000 0.997 10 E CA 1.410 57.834 56.400 0.040 0.000 0.810 10 E CB -0.222 29.497 29.700 0.032 0.000 0.738 10 E HN 0.433 nan 8.360 nan 0.000 0.467 11 A N 1.209 124.062 122.820 0.054 0.000 1.873 11 A HA -0.259 4.062 4.320 0.000 0.000 0.218 11 A C 2.371 179.975 177.584 0.032 0.000 1.193 11 A CA 2.316 54.382 52.037 0.049 0.000 0.629 11 A CB -0.922 18.122 19.000 0.074 0.000 0.826 11 A HN 0.409 nan 8.150 nan 0.000 0.447 12 A N -0.530 122.307 122.820 0.028 0.000 1.845 12 A HA -0.153 4.168 4.320 0.000 0.000 0.215 12 A C 2.223 179.808 177.584 0.002 0.000 1.195 12 A CA 1.595 53.631 52.037 -0.002 0.000 0.616 12 A CB -0.560 18.421 19.000 -0.032 0.000 0.832 12 A HN 0.545 nan 8.150 nan 0.000 0.443 13 R N -0.956 119.550 120.500 0.010 0.000 2.117 13 R HA -0.123 4.217 4.340 0.000 0.000 0.243 13 R C 2.339 178.644 176.300 0.009 0.000 1.143 13 R CA 1.429 57.534 56.100 0.009 0.000 0.968 13 R CB -0.285 30.024 30.300 0.014 0.000 0.863 13 R HN 0.327 nan 8.270 nan 0.000 0.444 14 R N 0.216 120.724 120.500 0.013 0.000 2.092 14 R HA 0.006 4.346 4.340 0.000 0.000 0.231 14 R C 2.170 178.475 176.300 0.010 0.000 1.119 14 R CA 1.356 57.463 56.100 0.012 0.000 0.970 14 R CB -0.703 29.606 30.300 0.015 0.000 0.864 14 R HN 0.251 nan 8.270 nan 0.000 0.440 15 A N 1.403 124.228 122.820 0.009 0.000 1.877 15 A HA -0.105 4.215 4.320 0.000 0.000 0.216 15 A C 2.403 179.990 177.584 0.005 0.000 1.186 15 A CA 1.090 53.132 52.037 0.008 0.000 0.620 15 A CB -0.641 18.363 19.000 0.008 0.000 0.822 15 A HN 0.171 nan 8.150 nan 0.000 0.443 16 L N -0.713 120.511 121.223 0.003 0.000 1.989 16 L HA -0.263 4.077 4.340 0.000 0.000 0.211 16 L C 2.725 179.597 176.870 0.003 0.000 1.071 16 L CA 2.077 56.918 54.840 0.002 0.000 0.749 16 L CB -0.679 41.379 42.059 -0.001 0.000 0.890 16 L HN 0.663 nan 8.230 nan 0.000 0.431 17 E N 0.571 120.773 120.200 0.004 0.000 2.070 17 E HA -0.294 4.057 4.350 0.000 0.000 0.197 17 E C 2.320 178.922 176.600 0.004 0.000 1.004 17 E CA 1.546 57.948 56.400 0.004 0.000 0.805 17 E CB -0.014 29.689 29.700 0.006 0.000 0.744 17 E HN 0.333 nan 8.360 nan 0.000 0.451 18 R N -0.367 120.135 120.500 0.004 0.000 2.103 18 R HA -0.162 4.178 4.340 0.000 0.000 0.242 18 R C 2.521 178.822 176.300 0.001 0.000 1.142 18 R CA 1.386 57.488 56.100 0.003 0.000 0.960 18 R CB -0.604 29.698 30.300 0.004 0.000 0.858 18 R HN 0.360 nan 8.270 nan 0.000 0.439 19 G N 0.193 108.993 108.800 0.001 0.000 2.433 19 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 19 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 19 G C 1.465 176.364 174.900 -0.001 0.000 1.186 19 G CA 0.801 45.901 45.100 -0.001 0.000 0.779 19 G HN 0.146 nan 8.290 nan 0.000 0.543 20 V N 1.733 121.648 119.914 0.001 0.000 2.317 20 V HA -0.275 3.845 4.120 0.000 0.000 0.251 20 V C 2.685 178.780 176.094 0.001 0.000 1.065 20 V CA 2.083 64.384 62.300 0.001 0.000 1.049 20 V CB -0.463 31.361 31.823 0.002 0.000 0.651 20 V HN 0.370 nan 8.190 nan 0.000 0.450 21 N N 0.031 118.732 118.700 0.001 0.000 2.188 21 N HA -0.084 4.656 4.740 0.000 0.000 0.184 21 N C 1.957 177.467 175.510 -0.000 0.000 1.018 21 N CA 1.514 54.565 53.050 0.001 0.000 0.858 21 N CB -0.373 38.115 38.487 0.002 0.000 0.989 21 N HN 0.502 nan 8.380 nan 0.000 0.426 22 A N 1.154 123.973 122.820 -0.002 0.000 1.892 22 A HA -0.137 4.183 4.320 0.000 0.000 0.218 22 A C 2.545 180.126 177.584 -0.004 0.000 1.188 22 A CA 1.660 53.695 52.037 -0.004 0.000 0.631 22 A CB -0.889 18.108 19.000 -0.006 0.000 0.822 22 A HN 0.098 nan 8.150 nan 0.000 0.447 23 V N -0.320 119.592 119.914 -0.003 0.000 2.221 23 V HA -0.203 3.917 4.120 0.000 0.000 0.242 23 V C 3.078 179.171 176.094 -0.001 0.000 1.041 23 V CA 2.001 64.299 62.300 -0.003 0.000 0.995 23 V CB -1.531 30.291 31.823 -0.002 0.000 0.635 23 V HN 0.649 nan 8.190 nan 0.000 0.448 24 A N 0.790 123.610 122.820 0.000 0.000 1.915 24 A HA -0.338 3.982 4.320 0.000 0.000 0.220 24 A C 2.004 179.589 177.584 0.002 0.000 1.198 24 A CA 2.582 54.620 52.037 0.001 0.000 0.647 24 A CB -0.940 18.061 19.000 0.002 0.000 0.825 24 A HN 0.655 nan 8.150 nan 0.000 0.456 25 N N -0.072 118.629 118.700 0.001 0.000 2.309 25 N HA -0.051 4.689 4.740 0.000 0.000 0.182 25 N C 1.773 177.283 175.510 0.001 0.000 1.018 25 N CA 1.423 54.474 53.050 0.002 0.000 0.876 25 N CB -0.477 38.011 38.487 0.001 0.000 0.972 25 N HN 0.550 nan 8.380 nan 0.000 0.434 26 A N 0.436 123.256 122.820 -0.001 0.000 1.930 26 A HA 0.042 4.362 4.320 0.000 0.000 0.215 26 A C 2.466 180.050 177.584 -0.001 0.000 1.176 26 A CA 0.685 52.721 52.037 -0.002 0.000 0.632 26 A CB -0.378 18.620 19.000 -0.004 0.000 0.819 26 A HN 0.070 nan 8.150 nan 0.000 0.445 27 V N 1.517 121.431 119.914 -0.000 0.000 2.283 27 V HA -0.253 3.867 4.120 0.000 0.000 0.243 27 V C 2.527 178.622 176.094 0.002 0.000 1.039 27 V CA 2.202 64.502 62.300 0.000 0.000 1.016 27 V CB -0.764 31.059 31.823 0.001 0.000 0.650 27 V HN 0.825 nan 8.190 nan 0.000 0.449 28 K N 1.738 122.139 120.400 0.003 0.000 2.281 28 K HA -0.147 4.173 4.320 0.000 0.000 0.203 28 K C 1.760 178.364 176.600 0.006 0.000 1.046 28 K CA 1.840 58.130 56.287 0.004 0.000 0.938 28 K CB -0.925 31.578 32.500 0.005 0.000 0.737 28 K HN 0.512 nan 8.250 nan 0.000 0.458 29 V N 0.079 119.997 119.914 0.006 0.000 3.383 29 V HA -0.086 4.034 4.120 0.000 0.000 0.272 29 V C 1.711 177.809 176.094 0.007 0.000 1.181 29 V CA 1.596 63.901 62.300 0.008 0.000 1.171 29 V CB -1.100 30.727 31.823 0.007 0.000 0.800 29 V HN 0.597 nan 8.190 nan 0.000 0.515 30 T N -3.120 111.436 114.554 0.004 0.000 2.985 30 T HA 0.324 4.675 4.350 0.000 0.000 0.254 30 T C 0.488 175.188 174.700 -0.000 0.000 1.021 30 T CA -0.109 61.992 62.100 0.001 0.000 0.957 30 T CB -0.019 68.848 68.868 -0.001 0.000 1.047 30 T HN 0.365 nan 8.240 nan 0.000 0.511 31 L N 2.953 124.176 121.223 0.001 0.000 2.525 31 L HA 0.463 4.803 4.340 0.000 0.000 0.278 31 L C 0.891 177.757 176.870 -0.008 0.000 1.218 31 L CA 2.048 56.887 54.840 -0.003 0.000 0.878 31 L CB -0.580 41.479 42.059 -0.001 0.000 1.127 31 L HN 0.784 nan 8.230 nan 0.000 0.492 32 G N 3.596 112.386 108.800 -0.016 0.000 2.756 32 G HA2 -0.173 3.787 3.960 0.000 0.000 0.678 32 G HA3 -0.173 3.787 3.960 0.000 0.000 0.678 32 G C -1.822 173.057 174.900 -0.035 0.000 1.349 32 G CA -0.433 44.648 45.100 -0.031 0.000 0.847 32 G HN 0.550 nan 8.290 nan 0.000 0.548 33 P HA -0.019 nan 4.420 nan 0.000 0.220 33 P C 1.100 178.374 177.300 -0.042 0.000 1.144 33 P CA 1.132 64.195 63.100 -0.061 0.000 0.800 33 P CB 0.107 31.745 31.700 -0.104 0.000 0.772 34 R N -0.813 119.669 120.500 -0.029 0.000 2.734 34 R HA 0.311 4.651 4.340 0.000 0.000 0.395 34 R C 0.617 176.921 176.300 0.007 0.000 1.096 34 R CA -0.342 55.755 56.100 -0.006 0.000 1.071 34 R CB -0.000 30.307 30.300 0.012 0.000 1.348 34 R HN 0.044 nan 8.270 nan 0.000 0.600 35 G N 1.300 110.100 108.800 -0.000 0.000 2.568 35 G HA2 -0.018 3.943 3.960 0.000 0.000 0.231 35 G HA3 -0.018 3.943 3.960 0.000 0.000 0.231 35 G C 0.316 175.220 174.900 0.008 0.000 1.261 35 G CA -0.275 44.828 45.100 0.004 0.000 0.855 35 G HN 0.097 nan 8.290 nan 0.000 0.576 36 R N 0.300 120.806 120.500 0.010 0.000 2.541 36 R HA 0.167 4.507 4.340 0.000 0.000 0.263 36 R C 0.238 176.540 176.300 0.003 0.000 1.112 36 R CA -0.606 55.499 56.100 0.009 0.000 1.170 36 R CB 0.297 30.605 30.300 0.012 0.000 1.167 36 R HN 0.673 nan 8.270 nan 0.000 0.582 37 N N -0.619 118.082 118.700 0.001 0.000 2.499 37 N HA 0.223 4.963 4.740 0.000 0.000 0.281 37 N C -0.956 174.552 175.510 -0.004 0.000 1.098 37 N CA -0.341 52.707 53.050 -0.003 0.000 0.979 37 N CB 1.270 39.755 38.487 -0.004 0.000 1.121 37 N HN 0.055 nan 8.380 nan 0.000 0.466 38 V N 2.758 122.668 119.914 -0.006 0.000 2.448 38 V HA 0.295 4.415 4.120 0.000 0.000 0.295 38 V C -0.144 175.945 176.094 -0.009 0.000 1.025 38 V CA -0.787 61.509 62.300 -0.007 0.000 0.859 38 V CB 1.836 33.655 31.823 -0.007 0.000 0.988 38 V HN 0.323 nan 8.190 nan 0.000 0.431 39 V N 6.541 126.450 119.914 -0.009 0.000 2.407 39 V HA 0.488 4.608 4.120 0.000 0.000 0.278 39 V C -0.453 175.635 176.094 -0.010 0.000 1.037 39 V CA -0.408 61.886 62.300 -0.010 0.000 0.900 39 V CB 1.374 33.191 31.823 -0.009 0.000 0.983 39 V HN 0.581 nan 8.190 nan 0.000 0.459 40 L N 5.015 126.232 121.223 -0.011 0.000 2.362 40 L HA 0.530 4.870 4.340 0.000 0.000 0.275 40 L C -0.015 176.849 176.870 -0.009 0.000 0.998 40 L CA -0.326 54.507 54.840 -0.010 0.000 0.820 40 L CB 1.901 43.953 42.059 -0.010 0.000 1.270 40 L HN 0.821 nan 8.230 nan 0.000 0.415 41 E N 3.117 123.311 120.200 -0.011 0.000 2.191 41 E HA 0.495 4.845 4.350 0.000 0.000 0.278 41 E C -1.071 175.527 176.600 -0.004 0.000 0.972 41 E CA -0.979 55.415 56.400 -0.010 0.000 0.804 41 E CB 1.389 31.078 29.700 -0.019 0.000 1.110 41 E HN 0.181 nan 8.360 nan 0.000 0.394 42 K N 3.341 123.746 120.400 0.008 0.000 2.156 42 K HA 0.188 4.508 4.320 0.000 0.000 0.271 42 K C 0.530 177.144 176.600 0.024 0.000 0.995 42 K CA -0.582 55.726 56.287 0.035 0.000 0.890 42 K CB 1.436 33.972 32.500 0.059 0.000 1.073 42 K HN 0.568 nan 8.250 nan 0.000 0.454 43 K N 1.161 121.575 120.400 0.023 0.000 2.059 43 K HA -0.179 4.141 4.320 0.000 0.000 0.212 43 K C 1.413 177.831 176.600 -0.303 0.000 1.050 43 K CA 1.939 58.132 56.287 -0.156 0.000 0.927 43 K CB -0.137 32.240 32.500 -0.205 0.000 0.714 43 K HN 0.354 nan 8.250 nan 0.000 0.447 44 F N 0.062 120.002 119.950 -0.016 0.000 2.387 44 F HA 0.177 4.705 4.527 0.001 0.000 0.278 44 F C 1.818 177.610 175.800 -0.014 0.000 1.010 44 F CA 0.017 58.009 58.000 -0.014 0.000 1.236 44 F CB -1.125 37.867 39.000 -0.014 0.000 1.137 44 F HN -0.051 nan 8.300 nan 0.000 0.604 45 G N 0.492 109.417 108.800 0.208 0.000 2.699 45 G HA2 0.310 4.270 3.960 0.000 0.000 0.246 45 G HA3 0.310 4.270 3.960 0.000 0.000 0.246 45 G C 0.202 175.133 174.900 0.053 0.000 1.219 45 G CA 0.009 45.167 45.100 0.098 0.000 0.866 45 G HN 0.372 nan 8.290 nan 0.000 0.572 46 S N 0.886 116.604 115.700 0.030 0.000 2.626 46 S HA 0.436 4.906 4.470 0.000 0.000 0.257 46 S C -1.879 172.725 174.600 0.008 0.000 1.288 46 S CA -0.835 57.373 58.200 0.013 0.000 0.980 46 S CB 1.002 64.206 63.200 0.007 0.000 0.975 46 S HN 0.632 nan 8.310 nan 0.000 0.577 47 P HA 0.241 nan 4.420 nan 0.000 0.271 47 P C -0.642 176.656 177.300 -0.005 0.000 1.233 47 P CA -0.130 62.968 63.100 -0.004 0.000 0.789 47 P CB 0.256 31.951 31.700 -0.008 0.000 0.951 48 T N 1.291 115.841 114.554 -0.007 0.000 2.908 48 T HA 0.664 5.014 4.350 0.000 0.000 0.290 48 T C 0.090 174.782 174.700 -0.013 0.000 1.034 48 T CA -0.517 61.576 62.100 -0.011 0.000 1.010 48 T CB 0.890 69.751 68.868 -0.012 0.000 1.068 48 T HN 0.440 nan 8.240 nan 0.000 0.481 49 I N -0.572 119.989 120.570 -0.016 0.000 2.545 49 I HA 0.839 5.009 4.170 0.000 0.000 0.292 49 I C -0.612 175.492 176.117 -0.020 0.000 1.040 49 I CA -0.537 60.753 61.300 -0.016 0.000 1.068 49 I CB 2.326 40.318 38.000 -0.014 0.000 1.251 49 I HN 0.493 nan 8.210 nan 0.000 0.424 50 T N 3.687 118.230 114.554 -0.019 0.000 2.742 50 T HA 0.561 4.911 4.350 0.000 0.000 0.282 50 T C 0.081 174.770 174.700 -0.017 0.000 1.025 50 T CA -0.780 61.307 62.100 -0.023 0.000 1.020 50 T CB 2.023 70.877 68.868 -0.023 0.000 1.317 50 T HN 0.733 nan 8.240 nan 0.000 0.538 51 K N -0.179 120.210 120.400 -0.018 0.000 2.617 51 K HA 0.140 4.460 4.320 0.000 0.000 0.184 51 K C -1.006 175.588 176.600 -0.011 0.000 1.295 51 K CA -0.174 56.105 56.287 -0.012 0.000 1.112 51 K CB 0.825 33.317 32.500 -0.013 0.000 1.069 51 K HN 0.498 nan 8.250 nan 0.000 0.570 52 D N 0.159 120.550 120.400 -0.014 0.000 2.280 52 D HA 0.155 4.796 4.640 0.000 0.000 0.236 52 D C 0.903 177.200 176.300 -0.005 0.000 1.082 52 D CA -0.060 53.935 54.000 -0.009 0.000 0.834 52 D CB 1.778 42.566 40.800 -0.020 0.000 1.100 52 D HN 0.215 nan 8.370 nan 0.000 0.486 53 G N 2.858 111.658 108.800 0.001 0.000 2.459 53 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 53 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 53 G C 1.591 176.492 174.900 0.002 0.000 1.183 53 G CA 1.073 46.174 45.100 0.001 0.000 0.776 53 G HN 0.493 nan 8.290 nan 0.000 0.552 54 V N 0.968 120.885 119.914 0.006 0.000 2.332 54 V HA -0.211 3.909 4.120 0.000 0.000 0.248 54 V C 3.061 179.156 176.094 0.002 0.000 1.055 54 V CA 2.373 64.677 62.300 0.008 0.000 1.038 54 V CB -1.357 30.477 31.823 0.017 0.000 0.651 54 V HN 0.376 nan 8.190 nan 0.000 0.450 55 T N 0.442 114.993 114.554 -0.004 0.000 2.684 55 T HA -0.166 4.184 4.350 0.000 0.000 0.267 55 T C 1.968 176.662 174.700 -0.010 0.000 1.036 55 T CA 1.829 63.922 62.100 -0.012 0.000 1.148 55 T CB -0.304 68.550 68.868 -0.024 0.000 0.863 55 T HN 0.327 nan 8.240 nan 0.000 0.436 56 V N 1.731 121.640 119.914 -0.009 0.000 2.307 56 V HA -0.123 3.997 4.120 0.000 0.000 0.245 56 V C 2.928 179.018 176.094 -0.006 0.000 1.045 56 V CA 1.531 63.826 62.300 -0.008 0.000 1.024 56 V CB -1.324 30.495 31.823 -0.007 0.000 0.651 56 V HN 0.522 nan 8.190 nan 0.000 0.449 57 A N -0.093 122.724 122.820 -0.003 0.000 1.917 57 A HA -0.303 4.017 4.320 0.000 0.000 0.219 57 A C 2.297 179.879 177.584 -0.003 0.000 1.182 57 A CA 2.294 54.330 52.037 -0.002 0.000 0.633 57 A CB -0.528 18.473 19.000 0.000 0.000 0.819 57 A HN 0.554 nan 8.150 nan 0.000 0.448 58 K N -0.591 119.808 120.400 -0.003 0.000 2.063 58 K HA -0.138 4.182 4.320 0.000 0.000 0.208 58 K C 1.496 178.092 176.600 -0.006 0.000 1.048 58 K CA 1.370 57.655 56.287 -0.003 0.000 0.928 58 K CB -0.118 32.380 32.500 -0.003 0.000 0.713 58 K HN 0.380 nan 8.250 nan 0.000 0.442 59 E N 0.589 120.785 120.200 -0.008 0.000 2.511 59 E HA -0.020 4.330 4.350 0.000 0.000 0.196 59 E C -0.180 176.413 176.600 -0.011 0.000 1.066 59 E CA 0.267 56.662 56.400 -0.009 0.000 0.871 59 E CB 0.148 29.842 29.700 -0.009 0.000 0.863 59 E HN -0.018 nan 8.360 nan 0.000 0.520 60 V N 1.996 121.904 119.914 -0.010 0.000 2.368 60 V HA 0.168 4.288 4.120 0.000 0.000 0.266 60 V C 0.093 176.178 176.094 -0.015 0.000 1.045 60 V CA -0.156 62.137 62.300 -0.012 0.000 0.899 60 V CB 0.764 32.582 31.823 -0.009 0.000 1.006 60 V HN 0.024 nan 8.190 nan 0.000 0.470 61 E N 5.119 125.307 120.200 -0.020 0.000 2.274 61 E HA 0.503 4.853 4.350 0.000 0.000 0.269 61 E C -1.354 175.224 176.600 -0.037 0.000 0.891 61 E CA -0.669 55.714 56.400 -0.028 0.000 0.784 61 E CB 1.482 31.164 29.700 -0.029 0.000 1.225 61 E HN 0.597 nan 8.360 nan 0.000 0.412 62 L N 3.694 124.891 121.223 -0.043 0.000 2.399 62 L HA 0.340 4.680 4.340 0.000 0.000 0.266 62 L C 1.448 178.272 176.870 -0.077 0.000 1.114 62 L CA -0.499 54.312 54.840 -0.048 0.000 0.804 62 L CB 0.974 43.011 42.059 -0.037 0.000 1.146 62 L HN 0.707 nan 8.230 nan 0.000 0.451 63 E N 0.302 120.461 120.200 -0.069 0.000 2.051 63 E HA -0.159 4.192 4.350 0.000 0.000 0.192 63 E C 0.376 176.904 176.600 -0.120 0.000 0.991 63 E CA 0.842 57.188 56.400 -0.089 0.000 0.799 63 E CB 0.097 29.764 29.700 -0.055 0.000 0.748 63 E HN 0.610 nan 8.360 nan 0.000 0.449 64 D N 0.046 120.403 120.400 -0.070 0.000 2.417 64 D HA -0.075 4.565 4.640 0.000 0.000 0.250 64 D C 0.888 177.159 176.300 -0.048 0.000 1.166 64 D CA 0.191 54.168 54.000 -0.039 0.000 0.881 64 D CB 0.670 41.468 40.800 -0.003 0.000 1.164 64 D HN 0.176 nan 8.370 nan 0.000 0.467 65 H N 3.884 122.951 119.070 -0.006 0.000 2.265 65 H HA -0.155 4.401 4.556 -0.000 0.000 0.295 65 H C 1.999 177.320 175.328 -0.011 0.000 1.084 65 H CA 1.269 57.312 56.048 -0.008 0.000 1.261 65 H CB 0.174 29.930 29.762 -0.009 0.000 1.360 65 H HN 0.499 nan 8.280 nan 0.000 0.487 66 L N 0.677 121.973 121.223 0.122 0.000 1.989 66 L HA -0.205 4.135 4.340 0.000 0.000 0.211 66 L C 2.581 179.468 176.870 0.029 0.000 1.071 66 L CA 1.450 56.323 54.840 0.054 0.000 0.749 66 L CB -0.476 41.602 42.059 0.031 0.000 0.890 66 L HN 0.337 nan 8.230 nan 0.000 0.431 67 E N -0.085 120.127 120.200 0.020 0.000 2.085 67 E HA -0.259 4.091 4.350 0.000 0.000 0.194 67 E C 1.871 178.471 176.600 0.001 0.000 0.994 67 E CA 1.510 57.914 56.400 0.006 0.000 0.801 67 E CB -0.266 29.434 29.700 0.000 0.000 0.743 67 E HN 0.433 nan 8.360 nan 0.000 0.453 68 N N 1.150 119.847 118.700 -0.005 0.000 2.120 68 N HA -0.142 4.599 4.740 0.000 0.000 0.188 68 N C 1.761 177.274 175.510 0.004 0.000 1.024 68 N CA 0.935 53.977 53.050 -0.013 0.000 0.852 68 N CB -0.100 38.362 38.487 -0.043 0.000 1.003 68 N HN 0.087 nan 8.380 nan 0.000 0.424 69 I N -0.232 120.351 120.570 0.021 0.000 2.194 69 I HA -0.258 3.912 4.170 0.000 0.000 0.246 69 I C 2.279 178.401 176.117 0.009 0.000 1.093 69 I CA 1.468 62.781 61.300 0.022 0.000 1.355 69 I CB -0.773 37.242 38.000 0.025 0.000 1.046 69 I HN 0.312 nan 8.210 nan 0.000 0.413 70 G N 0.250 109.054 108.800 0.006 0.000 2.404 70 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 70 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 70 G C 1.881 176.782 174.900 0.002 0.000 1.174 70 G CA 0.770 45.872 45.100 0.003 0.000 0.780 70 G HN 0.494 nan 8.290 nan 0.000 0.537 71 A N 0.203 123.023 122.820 0.000 0.000 1.883 71 A HA -0.120 4.200 4.320 0.000 0.000 0.217 71 A C 2.431 180.016 177.584 0.000 0.000 1.186 71 A CA 2.119 54.154 52.037 -0.002 0.000 0.624 71 A CB -0.430 18.566 19.000 -0.006 0.000 0.822 71 A HN 0.314 nan 8.150 nan 0.000 0.444 72 Q N -0.894 118.907 119.800 0.002 0.000 2.050 72 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 72 Q C 2.095 178.098 176.000 0.005 0.000 0.980 72 Q CA 1.238 57.043 55.803 0.004 0.000 0.840 72 Q CB -0.849 27.894 28.738 0.008 0.000 0.898 72 Q HN 0.544 nan 8.270 nan 0.000 0.424 73 L N 0.516 121.742 121.223 0.005 0.000 2.079 73 L HA -0.182 4.158 4.340 0.000 0.000 0.210 73 L C 2.184 179.056 176.870 0.003 0.000 1.081 73 L CA 1.235 56.077 54.840 0.004 0.000 0.752 73 L CB -0.694 41.366 42.059 0.002 0.000 0.896 73 L HN 0.233 nan 8.230 nan 0.000 0.433 74 L N -0.833 120.391 121.223 0.002 0.000 2.023 74 L HA -0.175 4.165 4.340 0.000 0.000 0.205 74 L C 2.453 179.325 176.870 0.002 0.000 1.073 74 L CA 1.700 56.542 54.840 0.002 0.000 0.745 74 L CB -0.671 41.389 42.059 0.002 0.000 0.900 74 L HN 0.132 nan 8.230 nan 0.000 0.435 75 K N -0.357 120.045 120.400 0.002 0.000 2.059 75 K HA -0.226 4.094 4.320 0.000 0.000 0.212 75 K C 2.001 178.603 176.600 0.004 0.000 1.050 75 K CA 1.810 58.099 56.287 0.003 0.000 0.927 75 K CB -0.352 32.150 32.500 0.003 0.000 0.714 75 K HN 0.421 nan 8.250 nan 0.000 0.447 76 E N 0.584 120.787 120.200 0.004 0.000 2.007 76 E HA -0.182 4.169 4.350 0.000 0.000 0.203 76 E C 2.228 178.830 176.600 0.004 0.000 1.020 76 E CA 1.295 57.698 56.400 0.005 0.000 0.845 76 E CB -0.605 29.098 29.700 0.006 0.000 0.779 76 E HN 0.050 nan 8.360 nan 0.000 0.466 77 V N 1.831 121.747 119.914 0.003 0.000 2.453 77 V HA -0.296 3.825 4.120 0.000 0.000 0.252 77 V C 2.436 178.532 176.094 0.002 0.000 1.068 77 V CA 1.921 64.223 62.300 0.002 0.000 1.070 77 V CB -1.007 30.817 31.823 0.002 0.000 0.664 77 V HN 0.294 nan 8.190 nan 0.000 0.461 78 A N 0.866 123.688 122.820 0.002 0.000 1.873 78 A HA -0.205 4.116 4.320 0.000 0.000 0.215 78 A C 2.573 180.158 177.584 0.002 0.000 1.186 78 A CA 2.261 54.299 52.037 0.002 0.000 0.616 78 A CB -0.846 18.156 19.000 0.003 0.000 0.823 78 A HN 0.695 nan 8.150 nan 0.000 0.442 79 S N 1.013 116.714 115.700 0.003 0.000 2.419 79 S HA -0.192 4.278 4.470 0.000 0.000 0.233 79 S C 1.525 176.126 174.600 0.001 0.000 1.016 79 S CA 1.305 59.507 58.200 0.003 0.000 0.974 79 S CB -0.625 62.578 63.200 0.004 0.000 0.786 79 S HN 0.731 nan 8.310 nan 0.000 0.492 80 K N 1.010 121.411 120.400 0.001 0.000 2.743 80 K HA 0.148 4.468 4.320 0.000 0.000 0.219 80 K C 0.479 177.078 176.600 -0.001 0.000 1.003 80 K CA 0.729 57.015 56.287 -0.001 0.000 1.156 80 K CB -0.428 32.072 32.500 0.001 0.000 0.932 80 K HN 0.290 nan 8.250 nan 0.000 0.490 81 T N -0.479 114.074 114.554 -0.001 0.000 3.058 81 T HA -0.021 4.329 4.350 0.000 0.000 0.247 81 T C 1.385 176.083 174.700 -0.003 0.000 0.987 81 T CA -0.157 61.942 62.100 -0.002 0.000 1.062 81 T CB -0.107 68.761 68.868 -0.000 0.000 1.048 81 T HN 0.316 nan 8.240 nan 0.000 0.468 82 N N 1.703 120.401 118.700 -0.002 0.000 2.309 82 N HA -0.112 4.628 4.740 0.000 0.000 0.182 82 N C 0.798 176.303 175.510 -0.008 0.000 1.018 82 N CA 1.030 54.078 53.050 -0.004 0.000 0.876 82 N CB -0.113 38.376 38.487 0.002 0.000 0.972 82 N HN 0.220 nan 8.380 nan 0.000 0.434 83 D N -0.608 119.787 120.400 -0.008 0.000 2.310 83 D HA -0.022 4.619 4.640 0.000 0.000 0.212 83 D C 1.288 177.580 176.300 -0.012 0.000 0.965 83 D CA 0.577 54.570 54.000 -0.012 0.000 0.879 83 D CB 0.386 41.180 40.800 -0.010 0.000 0.921 83 D HN 0.135 nan 8.370 nan 0.000 0.510 84 V N -1.033 118.876 119.914 -0.009 0.000 3.432 84 V HA 0.487 4.607 4.120 0.000 0.000 0.298 84 V C 0.997 177.086 176.094 -0.009 0.000 1.464 84 V CA 0.495 62.791 62.300 -0.008 0.000 1.046 84 V CB 0.857 32.679 31.823 -0.003 0.000 0.887 84 V HN 0.167 nan 8.190 nan 0.000 0.441 85 A N -0.673 122.141 122.820 -0.011 0.000 2.736 85 A HA 0.537 4.857 4.320 0.000 0.000 0.222 85 A C 1.528 179.102 177.584 -0.017 0.000 1.267 85 A CA 0.667 52.696 52.037 -0.013 0.000 1.026 85 A CB 0.177 19.171 19.000 -0.009 0.000 1.281 85 A HN 1.263 nan 8.150 nan 0.000 0.577 86 G N -0.238 108.551 108.800 -0.017 0.000 2.225 86 G HA2 -0.099 3.861 3.960 0.000 0.000 0.267 86 G HA3 -0.099 3.861 3.960 0.000 0.000 0.267 86 G C -0.181 174.707 174.900 -0.019 0.000 1.024 86 G CA 1.250 46.337 45.100 -0.021 0.000 0.784 86 G HN 1.137 nan 8.290 nan 0.000 0.507 87 D N -3.398 116.995 120.400 -0.011 0.000 2.913 87 D HA 0.545 5.185 4.640 0.000 0.000 0.293 87 D C 0.784 177.081 176.300 -0.004 0.000 1.238 87 D CA 1.343 55.339 54.000 -0.007 0.000 0.738 87 D CB -0.230 40.563 40.800 -0.012 0.000 1.254 87 D HN 1.457 nan 8.370 nan 0.000 0.429 88 G N -0.004 108.795 108.800 -0.002 0.000 2.147 88 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 88 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 88 G C 0.956 175.856 174.900 0.000 0.000 1.005 88 G CA 1.166 46.264 45.100 -0.002 0.000 0.713 88 G HN 0.614 nan 8.290 nan 0.000 0.515 89 T N -0.831 113.724 114.554 0.002 0.000 2.851 89 T HA -0.010 4.340 4.350 0.000 0.000 0.262 89 T C 2.583 177.285 174.700 0.003 0.000 1.043 89 T CA 2.618 64.720 62.100 0.003 0.000 1.140 89 T CB -0.202 68.669 68.868 0.005 0.000 0.872 89 T HN 0.356 nan 8.240 nan 0.000 0.446 90 T N 1.118 115.674 114.554 0.003 0.000 2.777 90 T HA -0.074 4.276 4.350 0.000 0.000 0.266 90 T C 2.099 176.800 174.700 0.002 0.000 1.040 90 T CA 1.803 63.905 62.100 0.003 0.000 1.141 90 T CB -0.735 68.135 68.868 0.003 0.000 0.868 90 T HN 0.386 nan 8.240 nan 0.000 0.444 91 T N 1.836 116.390 114.554 0.001 0.000 2.720 91 T HA -0.083 4.267 4.350 0.000 0.000 0.268 91 T C 2.288 176.989 174.700 0.001 0.000 1.037 91 T CA 1.251 63.351 62.100 0.000 0.000 1.144 91 T CB -0.488 68.379 68.868 -0.001 0.000 0.864 91 T HN 0.427 nan 8.240 nan 0.000 0.444 92 A N 0.949 123.770 122.820 0.002 0.000 1.933 92 A HA -0.111 4.209 4.320 0.000 0.000 0.218 92 A C 2.528 180.114 177.584 0.003 0.000 1.175 92 A CA 2.063 54.102 52.037 0.002 0.000 0.628 92 A CB -1.111 17.890 19.000 0.002 0.000 0.814 92 A HN 0.494 nan 8.150 nan 0.000 0.444 93 T N -0.316 114.239 114.554 0.002 0.000 2.674 93 T HA -0.136 4.214 4.350 0.000 0.000 0.265 93 T C 1.892 176.594 174.700 0.003 0.000 1.039 93 T CA 1.587 63.688 62.100 0.003 0.000 1.150 93 T CB -0.586 68.283 68.868 0.002 0.000 0.864 93 T HN 0.138 nan 8.240 nan 0.000 0.427 94 V N 1.764 121.680 119.914 0.003 0.000 2.231 94 V HA -0.195 3.925 4.120 0.000 0.000 0.248 94 V C 2.574 178.671 176.094 0.004 0.000 1.054 94 V CA 1.751 64.054 62.300 0.004 0.000 1.015 94 V CB -0.795 31.031 31.823 0.004 0.000 0.638 94 V HN 0.442 nan 8.190 nan 0.000 0.444 95 L N -0.154 121.072 121.223 0.004 0.000 2.043 95 L HA -0.240 4.101 4.340 0.000 0.000 0.212 95 L C 2.701 179.574 176.870 0.005 0.000 1.075 95 L CA 1.747 56.590 54.840 0.005 0.000 0.752 95 L CB -0.890 41.171 42.059 0.004 0.000 0.891 95 L HN 0.407 nan 8.230 nan 0.000 0.432 96 A N -0.577 122.245 122.820 0.004 0.000 1.877 96 A HA -0.285 4.035 4.320 0.000 0.000 0.216 96 A C 2.274 179.860 177.584 0.004 0.000 1.186 96 A CA 1.851 53.890 52.037 0.004 0.000 0.620 96 A CB -0.611 18.391 19.000 0.003 0.000 0.822 96 A HN 0.492 nan 8.150 nan 0.000 0.443 97 Q N -0.461 119.342 119.800 0.004 0.000 2.014 97 Q HA -0.213 4.127 4.340 0.000 0.000 0.207 97 Q C 2.259 178.262 176.000 0.005 0.000 0.993 97 Q CA 2.091 57.897 55.803 0.004 0.000 0.850 97 Q CB -0.416 28.324 28.738 0.004 0.000 0.916 97 Q HN 0.601 nan 8.270 nan 0.000 0.417 98 A N 1.058 123.882 122.820 0.005 0.000 1.849 98 A HA -0.245 4.075 4.320 0.000 0.000 0.217 98 A C 2.049 179.636 177.584 0.006 0.000 1.202 98 A CA 1.936 53.977 52.037 0.006 0.000 0.629 98 A CB -1.099 17.905 19.000 0.007 0.000 0.834 98 A HN 0.551 nan 8.150 nan 0.000 0.447 99 I N -0.286 120.287 120.570 0.006 0.000 2.194 99 I HA -0.275 3.895 4.170 0.000 0.000 0.246 99 I C 2.358 178.478 176.117 0.006 0.000 1.093 99 I CA 1.532 62.836 61.300 0.006 0.000 1.355 99 I CB -0.582 37.422 38.000 0.005 0.000 1.046 99 I HN 0.188 nan 8.210 nan 0.000 0.413 100 V N 0.607 120.524 119.914 0.005 0.000 2.295 100 V HA -0.280 3.841 4.120 0.000 0.000 0.246 100 V C 2.624 178.722 176.094 0.006 0.000 1.049 100 V CA 1.871 64.174 62.300 0.005 0.000 1.024 100 V CB -0.775 31.051 31.823 0.005 0.000 0.648 100 V HN 0.385 nan 8.190 nan 0.000 0.447 101 R N 0.061 120.565 120.500 0.006 0.000 2.127 101 R HA -0.194 4.146 4.340 0.000 0.000 0.228 101 R C 2.469 178.773 176.300 0.007 0.000 1.125 101 R CA 2.058 58.161 56.100 0.006 0.000 0.904 101 R CB -0.349 29.955 30.300 0.006 0.000 0.831 101 R HN 0.456 nan 8.270 nan 0.000 0.431 102 E N -0.464 119.740 120.200 0.007 0.000 2.130 102 E HA -0.174 4.176 4.350 0.000 0.000 0.196 102 E C 1.889 178.494 176.600 0.007 0.000 0.998 102 E CA 1.477 57.881 56.400 0.007 0.000 0.806 102 E CB -0.652 29.052 29.700 0.007 0.000 0.738 102 E HN 0.639 nan 8.360 nan 0.000 0.459 103 G N 1.258 110.062 108.800 0.007 0.000 2.433 103 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 103 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 103 G C 1.743 176.648 174.900 0.008 0.000 1.186 103 G CA 0.680 45.784 45.100 0.007 0.000 0.779 103 G HN 0.205 nan 8.290 nan 0.000 0.543 104 L N 0.200 121.428 121.223 0.008 0.000 2.141 104 L HA -0.029 4.311 4.340 0.000 0.000 0.209 104 L C 2.796 179.672 176.870 0.009 0.000 1.094 104 L CA 1.367 56.212 54.840 0.009 0.000 0.763 104 L CB -0.333 41.731 42.059 0.009 0.000 0.908 104 L HN 0.276 nan 8.230 nan 0.000 0.437 105 K N 0.509 120.914 120.400 0.008 0.000 1.985 105 K HA -0.185 4.135 4.320 0.000 0.000 0.210 105 K C 1.895 178.500 176.600 0.008 0.000 1.047 105 K CA 1.573 57.864 56.287 0.008 0.000 0.932 105 K CB -0.038 32.467 32.500 0.007 0.000 0.716 105 K HN 0.292 nan 8.250 nan 0.000 0.439 106 N N 0.440 119.144 118.700 0.008 0.000 2.289 106 N HA -0.127 4.613 4.740 0.000 0.000 0.184 106 N C 1.776 177.291 175.510 0.008 0.000 1.016 106 N CA 1.097 54.151 53.050 0.007 0.000 0.872 106 N CB 0.058 38.549 38.487 0.007 0.000 0.973 106 N HN 0.061 nan 8.380 nan 0.000 0.433 107 V N 1.478 121.397 119.914 0.009 0.000 2.453 107 V HA -0.119 4.001 4.120 0.000 0.000 0.247 107 V C 2.331 178.432 176.094 0.011 0.000 1.048 107 V CA 1.579 63.885 62.300 0.010 0.000 1.049 107 V CB -0.632 31.198 31.823 0.012 0.000 0.672 107 V HN 0.254 nan 8.190 nan 0.000 0.457 108 A N -0.333 122.493 122.820 0.010 0.000 2.168 108 A HA 0.190 4.510 4.320 0.000 0.000 0.215 108 A C 2.058 179.647 177.584 0.009 0.000 1.152 108 A CA 1.331 53.374 52.037 0.010 0.000 0.716 108 A CB -0.333 18.673 19.000 0.010 0.000 0.794 108 A HN 0.550 nan 8.150 nan 0.000 0.465 109 A N -1.938 120.887 122.820 0.008 0.000 2.345 109 A HA 0.467 4.787 4.320 0.000 0.000 0.225 109 A C 1.515 179.103 177.584 0.006 0.000 1.243 109 A CA 0.967 53.008 52.037 0.007 0.000 0.875 109 A CB -0.592 18.412 19.000 0.006 0.000 0.929 109 A HN 1.690 nan 8.150 nan 0.000 0.502 110 G N -1.870 106.934 108.800 0.007 0.000 2.179 110 G HA2 0.136 4.096 3.960 0.000 0.000 0.220 110 G HA3 0.136 4.096 3.960 0.000 0.000 0.220 110 G C 0.435 175.339 174.900 0.007 0.000 0.990 110 G CA 0.069 45.173 45.100 0.007 0.000 0.646 110 G HN 1.520 nan 8.290 nan 0.000 0.517 111 A N -0.056 122.768 122.820 0.007 0.000 2.407 111 A HA 0.604 4.924 4.320 0.000 0.000 0.248 111 A C 0.457 178.046 177.584 0.008 0.000 1.082 111 A CA 0.494 52.535 52.037 0.007 0.000 0.785 111 A CB 0.312 19.316 19.000 0.007 0.000 1.020 111 A HN 0.917 nan 8.150 nan 0.000 0.489 112 N N 2.072 120.776 118.700 0.007 0.000 2.442 112 N HA 0.276 5.016 4.740 0.000 0.000 0.265 112 N C -1.942 173.573 175.510 0.008 0.000 1.138 112 N CA -1.745 51.309 53.050 0.008 0.000 0.956 112 N CB 0.964 39.456 38.487 0.007 0.000 1.067 112 N HN 0.189 nan 8.380 nan 0.000 0.474 113 P HA -0.172 nan 4.420 nan 0.000 0.214 113 P C 1.298 178.603 177.300 0.008 0.000 1.163 113 P CA 1.304 64.410 63.100 0.010 0.000 0.889 113 P CB 0.183 31.890 31.700 0.012 0.000 0.790 114 L N -1.063 120.165 121.223 0.008 0.000 2.012 114 L HA -0.213 4.127 4.340 0.000 0.000 0.210 114 L C 2.512 179.386 176.870 0.006 0.000 1.073 114 L CA 1.882 56.726 54.840 0.007 0.000 0.748 114 L CB -1.490 40.573 42.059 0.007 0.000 0.891 114 L HN -0.027 nan 8.230 nan 0.000 0.431 115 A N 0.284 123.108 122.820 0.006 0.000 1.902 115 A HA -0.158 4.162 4.320 0.000 0.000 0.217 115 A C 2.295 179.883 177.584 0.005 0.000 1.181 115 A CA 1.394 53.434 52.037 0.005 0.000 0.623 115 A CB -0.678 18.325 19.000 0.005 0.000 0.818 115 A HN 0.359 nan 8.150 nan 0.000 0.443 116 L N -0.733 120.494 121.223 0.006 0.000 2.046 116 L HA -0.230 4.110 4.340 0.000 0.000 0.208 116 L C 2.635 179.508 176.870 0.006 0.000 1.077 116 L CA 2.044 56.887 54.840 0.006 0.000 0.747 116 L CB -0.459 41.604 42.059 0.007 0.000 0.896 116 L HN 0.508 nan 8.230 nan 0.000 0.432 117 K N 0.603 121.006 120.400 0.006 0.000 1.973 117 K HA -0.205 4.115 4.320 0.000 0.000 0.212 117 K C 2.240 178.842 176.600 0.005 0.000 1.047 117 K CA 1.502 57.791 56.287 0.005 0.000 0.937 117 K CB -0.074 32.429 32.500 0.005 0.000 0.721 117 K HN 0.101 nan 8.250 nan 0.000 0.440 118 R N -0.350 120.152 120.500 0.004 0.000 2.165 118 R HA -0.194 4.146 4.340 0.000 0.000 0.254 118 R C 2.472 178.775 176.300 0.004 0.000 1.153 118 R CA 1.695 57.798 56.100 0.004 0.000 0.971 118 R CB -0.837 29.465 30.300 0.004 0.000 0.878 118 R HN 0.480 nan 8.270 nan 0.000 0.449 119 G N 0.898 109.700 108.800 0.005 0.000 2.394 119 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 119 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 119 G C 1.471 176.374 174.900 0.005 0.000 1.165 119 G CA 0.483 45.586 45.100 0.005 0.000 0.784 119 G HN 0.173 nan 8.290 nan 0.000 0.535 120 I N 0.765 121.338 120.570 0.005 0.000 2.264 120 I HA -0.170 4.000 4.170 0.000 0.000 0.248 120 I C 2.718 178.838 176.117 0.005 0.000 1.111 120 I CA 1.200 62.503 61.300 0.005 0.000 1.382 120 I CB -0.270 37.733 38.000 0.005 0.000 1.060 120 I HN 0.312 nan 8.210 nan 0.000 0.418 121 E N 1.253 121.455 120.200 0.004 0.000 2.015 121 E HA -0.202 4.148 4.350 0.000 0.000 0.191 121 E C 2.142 178.745 176.600 0.004 0.000 0.991 121 E CA 1.037 57.440 56.400 0.004 0.000 0.802 121 E CB -0.146 29.556 29.700 0.003 0.000 0.759 121 E HN 0.439 nan 8.360 nan 0.000 0.447 122 K N 0.838 121.240 120.400 0.004 0.000 2.113 122 K HA -0.183 4.137 4.320 0.000 0.000 0.208 122 K C 2.222 178.825 176.600 0.005 0.000 1.047 122 K CA 1.157 57.447 56.287 0.005 0.000 0.928 122 K CB -0.233 32.270 32.500 0.004 0.000 0.716 122 K HN 0.078 nan 8.250 nan 0.000 0.446 123 A N 1.237 124.060 122.820 0.006 0.000 1.845 123 A HA -0.134 4.186 4.320 0.000 0.000 0.215 123 A C 2.455 180.043 177.584 0.007 0.000 1.195 123 A CA 1.525 53.566 52.037 0.006 0.000 0.616 123 A CB -0.817 18.187 19.000 0.007 0.000 0.832 123 A HN 0.065 nan 8.150 nan 0.000 0.443 124 V N 0.224 120.141 119.914 0.006 0.000 2.252 124 V HA -0.335 3.785 4.120 0.000 0.000 0.249 124 V C 2.432 178.530 176.094 0.006 0.000 1.056 124 V CA 2.478 64.781 62.300 0.006 0.000 1.022 124 V CB -0.986 30.840 31.823 0.005 0.000 0.641 124 V HN 0.651 nan 8.190 nan 0.000 0.445 125 E N 0.103 120.307 120.200 0.005 0.000 2.045 125 E HA -0.342 4.008 4.350 0.000 0.000 0.212 125 E C 2.332 178.935 176.600 0.006 0.000 1.039 125 E CA 1.699 58.102 56.400 0.005 0.000 0.860 125 E CB -0.493 29.210 29.700 0.005 0.000 0.776 125 E HN 0.586 nan 8.360 nan 0.000 0.467 126 A N 1.246 124.070 122.820 0.006 0.000 1.927 126 A HA -0.272 4.048 4.320 0.000 0.000 0.220 126 A C 2.361 179.950 177.584 0.008 0.000 1.185 126 A CA 2.342 54.383 52.037 0.007 0.000 0.639 126 A CB -0.847 18.158 19.000 0.007 0.000 0.820 126 A HN 0.366 nan 8.150 nan 0.000 0.451 127 A N -0.783 122.042 122.820 0.008 0.000 1.858 127 A HA 0.016 4.336 4.320 0.000 0.000 0.216 127 A C 2.254 179.843 177.584 0.009 0.000 1.190 127 A CA 1.805 53.847 52.037 0.009 0.000 0.617 127 A CB -1.040 17.965 19.000 0.009 0.000 0.827 127 A HN 0.452 nan 8.150 nan 0.000 0.443 128 V N 0.138 120.057 119.914 0.007 0.000 2.287 128 V HA -0.310 3.810 4.120 0.000 0.000 0.248 128 V C 2.529 178.627 176.094 0.007 0.000 1.053 128 V CA 2.425 64.729 62.300 0.007 0.000 1.027 128 V CB -0.854 30.973 31.823 0.006 0.000 0.646 128 V HN 0.785 nan 8.190 nan 0.000 0.447 129 E N 0.138 120.343 120.200 0.007 0.000 2.171 129 E HA -0.332 4.018 4.350 0.000 0.000 0.197 129 E C 2.124 178.729 176.600 0.009 0.000 0.997 129 E CA 1.765 58.170 56.400 0.008 0.000 0.810 129 E CB -0.034 29.670 29.700 0.007 0.000 0.738 129 E HN 0.510 nan 8.360 nan 0.000 0.467 130 K N 0.592 120.998 120.400 0.010 0.000 2.116 130 K HA -0.035 4.285 4.320 0.000 0.000 0.203 130 K C 1.829 178.436 176.600 0.012 0.000 1.052 130 K CA 1.086 57.380 56.287 0.012 0.000 0.952 130 K CB -0.191 32.318 32.500 0.013 0.000 0.729 130 K HN 0.181 nan 8.250 nan 0.000 0.446 131 I N 0.795 121.371 120.570 0.011 0.000 2.208 131 I HA -0.323 3.847 4.170 0.000 0.000 0.245 131 I C 2.099 178.221 176.117 0.009 0.000 1.097 131 I CA 1.421 62.727 61.300 0.010 0.000 1.363 131 I CB -0.290 37.715 38.000 0.008 0.000 1.051 131 I HN 0.156 nan 8.210 nan 0.000 0.413 132 K N 1.237 121.642 120.400 0.008 0.000 1.973 132 K HA -0.117 4.203 4.320 0.000 0.000 0.212 132 K C 2.169 178.774 176.600 0.008 0.000 1.047 132 K CA 1.603 57.895 56.287 0.007 0.000 0.937 132 K CB -0.430 32.074 32.500 0.007 0.000 0.721 132 K HN 0.271 nan 8.250 nan 0.000 0.440 133 A N 0.829 123.654 122.820 0.009 0.000 2.272 133 A HA -0.120 4.200 4.320 0.000 0.000 0.213 133 A C 1.736 179.327 177.584 0.011 0.000 1.183 133 A CA 1.080 53.123 52.037 0.010 0.000 0.719 133 A CB -0.230 18.776 19.000 0.010 0.000 0.771 133 A HN 0.235 nan 8.150 nan 0.000 0.484 134 L N -2.064 119.167 121.223 0.012 0.000 2.731 134 L HA 0.495 4.835 4.340 0.000 0.000 0.240 134 L C 1.033 177.911 176.870 0.012 0.000 1.120 134 L CA 0.607 55.456 54.840 0.014 0.000 0.913 134 L CB 0.002 42.071 42.059 0.017 0.000 1.213 134 L HN 0.224 nan 8.230 nan 0.000 0.515 135 A N 0.426 123.252 122.820 0.010 0.000 2.366 135 A HA 0.498 4.818 4.320 0.000 0.000 0.272 135 A C -0.114 177.474 177.584 0.007 0.000 1.135 135 A CA -0.290 51.751 52.037 0.007 0.000 0.804 135 A CB -0.186 18.818 19.000 0.006 0.000 1.064 135 A HN 0.216 nan 8.150 nan 0.000 0.499 136 I N 4.055 124.629 120.570 0.006 0.000 2.352 136 I HA 0.205 4.375 4.170 0.000 0.000 0.290 136 I C -2.085 174.034 176.117 0.004 0.000 1.036 136 I CA -1.764 59.539 61.300 0.006 0.000 1.336 136 I CB 1.326 39.330 38.000 0.006 0.000 1.407 136 I HN 0.425 nan 8.210 nan 0.000 0.497 137 P HA 0.091 nan 4.420 nan 0.000 0.271 137 P C -0.791 176.510 177.300 0.002 0.000 1.216 137 P CA -0.116 62.985 63.100 0.003 0.000 0.776 137 P CB 0.766 32.468 31.700 0.003 0.000 0.881 138 V N 4.080 123.994 119.914 0.000 0.000 2.289 138 V HA 0.203 4.323 4.120 0.000 0.000 0.272 138 V C 0.588 176.682 176.094 -0.001 0.000 1.026 138 V CA 0.142 62.441 62.300 -0.001 0.000 0.807 138 V CB 0.508 32.329 31.823 -0.003 0.000 1.044 138 V HN 0.622 nan 8.190 nan 0.000 0.443 139 E N 0.758 120.958 120.200 -0.000 0.000 2.603 139 E HA 0.134 4.484 4.350 0.000 0.000 0.218 139 E C -0.113 176.488 176.600 0.000 0.000 0.878 139 E CA -0.411 55.989 56.400 0.000 0.000 1.348 139 E CB 0.834 30.535 29.700 0.001 0.000 1.318 139 E HN 0.608 nan 8.360 nan 0.000 0.673 140 D N 1.283 121.683 120.400 0.000 0.000 2.372 140 D HA -0.001 4.639 4.640 0.000 0.000 0.243 140 D C 1.166 177.465 176.300 -0.000 0.000 1.297 140 D CA 0.211 54.212 54.000 0.000 0.000 0.958 140 D CB 0.993 41.792 40.800 0.000 0.000 1.114 140 D HN -0.067 nan 8.370 nan 0.000 0.496 141 R N 0.830 121.329 120.500 -0.001 0.000 2.062 141 R HA -0.047 4.293 4.340 0.000 0.000 0.226 141 R C 1.762 178.060 176.300 -0.003 0.000 1.125 141 R CA 1.505 57.604 56.100 -0.001 0.000 0.966 141 R CB -0.195 30.105 30.300 -0.001 0.000 0.861 141 R HN 0.254 nan 8.270 nan 0.000 0.433 142 K N 0.357 120.756 120.400 -0.003 0.000 2.057 142 K HA -0.060 4.260 4.320 0.000 0.000 0.207 142 K C 2.092 178.689 176.600 -0.004 0.000 1.049 142 K CA 1.407 57.692 56.287 -0.003 0.000 0.931 142 K CB -0.331 32.168 32.500 -0.002 0.000 0.714 142 K HN 0.279 nan 8.250 nan 0.000 0.440 143 A N 2.160 124.978 122.820 -0.003 0.000 1.848 143 A HA -0.238 4.082 4.320 0.000 0.000 0.217 143 A C 2.155 179.736 177.584 -0.005 0.000 1.220 143 A CA 1.857 53.892 52.037 -0.003 0.000 0.645 143 A CB -1.015 17.984 19.000 -0.002 0.000 0.842 143 A HN 0.224 nan 8.150 nan 0.000 0.451 144 I N -0.634 119.933 120.570 -0.005 0.000 2.236 144 I HA -0.332 3.838 4.170 0.000 0.000 0.249 144 I C 2.641 178.751 176.117 -0.011 0.000 1.102 144 I CA 2.095 63.390 61.300 -0.008 0.000 1.365 144 I CB -0.481 37.515 38.000 -0.007 0.000 1.051 144 I HN 0.607 nan 8.210 nan 0.000 0.420 145 E N 1.037 121.231 120.200 -0.011 0.000 2.047 145 E HA -0.220 4.130 4.350 0.000 0.000 0.191 145 E C 2.067 178.658 176.600 -0.015 0.000 0.987 145 E CA 1.178 57.569 56.400 -0.015 0.000 0.799 145 E CB 0.069 29.761 29.700 -0.013 0.000 0.752 145 E HN 0.497 nan 8.360 nan 0.000 0.449 146 E N 0.084 120.278 120.200 -0.010 0.000 2.058 146 E HA -0.199 4.151 4.350 0.000 0.000 0.194 146 E C 2.242 178.837 176.600 -0.008 0.000 0.997 146 E CA 1.437 57.832 56.400 -0.008 0.000 0.801 146 E CB -0.050 29.646 29.700 -0.006 0.000 0.746 146 E HN 0.123 nan 8.360 nan 0.000 0.450 147 V N 1.606 121.515 119.914 -0.009 0.000 2.231 147 V HA -0.348 3.772 4.120 0.000 0.000 0.248 147 V C 2.401 178.490 176.094 -0.009 0.000 1.054 147 V CA 2.162 64.456 62.300 -0.009 0.000 1.015 147 V CB -0.871 30.947 31.823 -0.009 0.000 0.638 147 V HN 0.380 nan 8.190 nan 0.000 0.444 148 A N -0.630 122.182 122.820 -0.013 0.000 1.940 148 A HA -0.251 4.069 4.320 0.000 0.000 0.219 148 A C 2.363 179.941 177.584 -0.011 0.000 1.176 148 A CA 2.581 54.609 52.037 -0.015 0.000 0.631 148 A CB -1.070 17.912 19.000 -0.029 0.000 0.814 148 A HN 0.549 nan 8.150 nan 0.000 0.446 149 T N 0.505 115.051 114.554 -0.014 0.000 2.720 149 T HA -0.151 4.199 4.350 0.000 0.000 0.268 149 T C 1.781 176.485 174.700 0.007 0.000 1.037 149 T CA 1.666 63.761 62.100 -0.009 0.000 1.144 149 T CB -0.450 68.412 68.868 -0.010 0.000 0.864 149 T HN 0.475 nan 8.240 nan 0.000 0.444 150 I N 1.664 122.236 120.570 0.003 0.000 2.133 150 I HA -0.149 4.021 4.170 0.000 0.000 0.238 150 I C 2.693 178.818 176.117 0.013 0.000 1.074 150 I CA 1.291 62.594 61.300 0.005 0.000 1.342 150 I CB -0.636 37.361 38.000 -0.004 0.000 1.053 150 I HN 0.239 nan 8.210 nan 0.000 0.404 151 S N 1.258 116.964 115.700 0.010 0.000 2.462 151 S HA -0.115 4.355 4.470 0.000 0.000 0.243 151 S C 1.823 176.448 174.600 0.042 0.000 1.003 151 S CA 1.090 59.298 58.200 0.013 0.000 0.970 151 S CB -0.422 62.779 63.200 0.003 0.000 0.762 151 S HN 0.538 nan 8.310 nan 0.000 0.510 152 A N 1.349 124.210 122.820 0.068 0.000 2.108 152 A HA 0.347 4.667 4.320 0.000 0.000 0.206 152 A C 0.907 178.586 177.584 0.157 0.000 1.212 152 A CA 0.263 52.394 52.037 0.158 0.000 0.843 152 A CB -0.373 18.720 19.000 0.155 0.000 0.902 152 A HN 0.563 nan 8.150 nan 0.000 0.477 153 N N 0.064 118.816 118.700 0.087 0.000 2.780 153 N HA -0.165 4.575 4.740 0.000 0.000 0.247 153 N C -1.439 174.128 175.510 0.095 0.000 1.076 153 N CA 0.753 53.844 53.050 0.068 0.000 0.688 153 N CB -0.633 37.886 38.487 0.054 0.000 0.957 153 N HN 0.448 nan 8.380 nan 0.000 0.551 154 D N -0.691 119.756 120.400 0.079 0.000 2.369 154 D HA 0.118 4.759 4.640 0.000 0.000 0.212 154 D C -1.998 174.303 176.300 0.001 0.000 1.326 154 D CA -0.921 53.117 54.000 0.062 0.000 0.933 154 D CB 1.479 42.353 40.800 0.123 0.000 1.516 154 D HN 0.029 nan 8.370 nan 0.000 0.557 155 P HA -0.121 nan 4.420 nan 0.000 0.220 155 P C 0.885 178.163 177.300 -0.037 0.000 1.148 155 P CA 0.986 64.076 63.100 -0.017 0.000 0.803 155 P CB 0.872 32.568 31.700 -0.007 0.000 0.782 156 E N 0.134 120.306 120.200 -0.047 0.000 2.008 156 E HA -0.079 4.271 4.350 0.000 0.000 0.191 156 E C 2.199 178.722 176.600 -0.127 0.000 0.986 156 E CA 1.035 57.393 56.400 -0.069 0.000 0.807 156 E CB -0.715 28.950 29.700 -0.059 0.000 0.766 156 E HN 0.009 nan 8.360 nan 0.000 0.450 157 V N 1.518 121.301 119.914 -0.218 0.000 2.546 157 V HA -0.227 3.894 4.120 0.000 0.000 0.254 157 V C 2.320 178.284 176.094 -0.218 0.000 1.076 157 V CA 1.889 63.971 62.300 -0.365 0.000 1.087 157 V CB -1.206 30.162 31.823 -0.759 0.000 0.674 157 V HN 0.425 nan 8.190 nan 0.000 0.470 158 G N -0.323 108.398 108.800 -0.131 0.000 2.421 158 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 158 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 158 G C 1.691 176.551 174.900 -0.067 0.000 1.171 158 G CA 0.640 45.693 45.100 -0.079 0.000 0.775 158 G HN 0.347 nan 8.290 nan 0.000 0.543 159 K N 0.290 120.653 120.400 -0.061 0.000 1.991 159 K HA 0.002 4.322 4.320 0.000 0.000 0.212 159 K C 2.631 179.206 176.600 -0.042 0.000 1.049 159 K CA 0.855 57.118 56.287 -0.041 0.000 0.932 159 K CB -0.908 31.572 32.500 -0.034 0.000 0.717 159 K HN 0.340 nan 8.250 nan 0.000 0.441 160 L N 0.754 121.937 121.223 -0.067 0.000 1.997 160 L HA -0.253 4.087 4.340 0.000 0.000 0.216 160 L C 2.549 179.381 176.870 -0.064 0.000 1.074 160 L CA 1.478 56.280 54.840 -0.063 0.000 0.763 160 L CB -0.642 41.348 42.059 -0.115 0.000 0.890 160 L HN 0.173 nan 8.230 nan 0.000 0.434 161 I N -0.220 120.293 120.570 -0.094 0.000 2.194 161 I HA -0.328 3.842 4.170 0.000 0.000 0.246 161 I C 2.827 178.918 176.117 -0.043 0.000 1.093 161 I CA 1.264 62.516 61.300 -0.079 0.000 1.355 161 I CB -0.553 37.397 38.000 -0.082 0.000 1.046 161 I HN 0.266 nan 8.210 nan 0.000 0.413 162 A N 0.773 123.574 122.820 -0.032 0.000 1.858 162 A HA -0.229 4.091 4.320 0.000 0.000 0.216 162 A C 2.015 179.606 177.584 0.012 0.000 1.190 162 A CA 2.045 54.075 52.037 -0.011 0.000 0.617 162 A CB -0.644 18.349 19.000 -0.011 0.000 0.827 162 A HN 0.359 nan 8.150 nan 0.000 0.443 163 D N 0.255 120.670 120.400 0.026 0.000 2.092 163 D HA -0.125 4.515 4.640 0.000 0.000 0.193 163 D C 2.280 178.660 176.300 0.133 0.000 0.994 163 D CA 1.668 55.715 54.000 0.078 0.000 0.828 163 D CB -0.662 40.196 40.800 0.097 0.000 0.963 163 D HN 0.416 nan 8.370 nan 0.000 0.450 164 A N 1.125 123.989 122.820 0.073 0.000 1.927 164 A HA -0.242 4.078 4.320 0.000 0.000 0.220 164 A C 2.327 179.923 177.584 0.020 0.000 1.185 164 A CA 1.983 54.013 52.037 -0.011 0.000 0.639 164 A CB -0.656 18.259 19.000 -0.141 0.000 0.820 164 A HN 0.193 nan 8.150 nan 0.000 0.451 165 M N -1.285 118.321 119.600 0.011 0.000 2.156 165 M HA -0.111 4.369 4.480 0.000 0.000 0.264 165 M C 2.087 178.411 176.300 0.040 0.000 1.067 165 M CA 1.253 56.560 55.300 0.012 0.000 1.131 165 M CB -0.531 32.067 32.600 -0.003 0.000 1.368 165 M HN 0.388 nan 8.290 nan 0.000 0.416 166 E N 1.107 121.338 120.200 0.050 0.000 2.086 166 E HA -0.224 4.126 4.350 0.000 0.000 0.200 166 E C 1.880 178.521 176.600 0.067 0.000 1.012 166 E CA 1.582 58.011 56.400 0.049 0.000 0.812 166 E CB -0.206 29.521 29.700 0.046 0.000 0.743 166 E HN 0.581 nan 8.360 nan 0.000 0.453 167 K N 0.045 120.522 120.400 0.129 0.000 2.078 167 K HA 0.018 4.338 4.320 0.000 0.000 0.203 167 K C 2.275 178.971 176.600 0.159 0.000 1.043 167 K CA 0.787 57.167 56.287 0.155 0.000 0.960 167 K CB -0.037 32.616 32.500 0.255 0.000 0.761 167 K HN -0.079 nan 8.250 nan 0.000 0.448 168 V N 0.965 120.987 119.914 0.180 0.000 2.759 168 V HA -0.043 4.078 4.120 0.000 0.000 0.256 168 V C 1.063 177.187 176.094 0.051 0.000 1.080 168 V CA 1.066 63.429 62.300 0.105 0.000 1.101 168 V CB -1.236 30.610 31.823 0.038 0.000 0.698 168 V HN 0.652 nan 8.190 nan 0.000 0.477 169 G N -0.035 108.789 108.800 0.041 0.000 2.756 169 G HA2 -0.201 3.759 3.960 0.000 0.000 0.678 169 G HA3 -0.201 3.759 3.960 0.000 0.000 0.678 169 G C 0.261 175.164 174.900 0.006 0.000 1.349 169 G CA 0.086 45.198 45.100 0.021 0.000 0.847 169 G HN 0.202 nan 8.290 nan 0.000 0.548 170 K N 0.223 120.624 120.400 0.002 0.000 1.991 170 K HA -0.098 4.223 4.320 0.000 0.000 0.212 170 K C 1.867 178.460 176.600 -0.012 0.000 1.049 170 K CA 1.967 58.251 56.287 -0.005 0.000 0.932 170 K CB -0.096 32.402 32.500 -0.003 0.000 0.717 170 K HN 0.631 nan 8.250 nan 0.000 0.441 171 E N 0.792 120.985 120.200 -0.012 0.000 2.403 171 E HA 0.043 4.393 4.350 0.000 0.000 0.187 171 E C 0.651 177.234 176.600 -0.028 0.000 1.073 171 E CA -0.448 55.940 56.400 -0.021 0.000 0.888 171 E CB 0.387 30.075 29.700 -0.020 0.000 1.035 171 E HN 0.279 nan 8.360 nan 0.000 0.471 172 G N 0.879 109.667 108.800 -0.021 0.000 2.535 172 G HA2 0.441 4.401 3.960 0.000 0.000 0.282 172 G HA3 0.441 4.401 3.960 0.000 0.000 0.282 172 G C -0.140 174.734 174.900 -0.043 0.000 1.350 172 G CA -0.590 44.496 45.100 -0.023 0.000 1.039 172 G HN 0.054 nan 8.290 nan 0.000 0.509 173 I N 0.221 120.763 120.570 -0.048 0.000 2.406 173 I HA 0.428 4.598 4.170 0.000 0.000 0.290 173 I C -0.579 175.487 176.117 -0.085 0.000 0.999 173 I CA -0.271 60.990 61.300 -0.065 0.000 1.124 173 I CB 1.727 39.690 38.000 -0.062 0.000 1.289 173 I HN 0.142 nan 8.210 nan 0.000 0.441 174 I N 4.874 125.392 120.570 -0.087 0.000 2.686 174 I HA 0.535 4.705 4.170 0.000 0.000 0.295 174 I C -0.669 175.396 176.117 -0.086 0.000 1.114 174 I CA -0.351 60.884 61.300 -0.109 0.000 1.038 174 I CB 2.617 40.556 38.000 -0.102 0.000 1.238 174 I HN 0.475 nan 8.210 nan 0.000 0.420 175 T N 3.653 118.153 114.554 -0.091 0.000 2.868 175 T HA 0.509 4.859 4.350 0.000 0.000 0.306 175 T C -0.961 173.709 174.700 -0.050 0.000 1.224 175 T CA -0.572 61.492 62.100 -0.060 0.000 1.012 175 T CB 2.647 71.485 68.868 -0.049 0.000 1.221 175 T HN 0.190 nan 8.240 nan 0.000 0.499 176 V N 2.579 122.482 119.914 -0.018 0.000 2.409 176 V HA 0.527 4.647 4.120 0.000 0.000 0.291 176 V C -0.561 175.544 176.094 0.019 0.000 1.020 176 V CA -0.729 61.578 62.300 0.012 0.000 0.848 176 V CB 1.528 33.384 31.823 0.054 0.000 0.990 176 V HN 0.742 nan 8.190 nan 0.000 0.430 177 E N 2.874 123.085 120.200 0.019 0.000 2.227 177 E HA 0.432 4.782 4.350 0.000 0.000 0.268 177 E C -0.690 175.929 176.600 0.032 0.000 0.907 177 E CA -0.936 55.475 56.400 0.018 0.000 0.786 177 E CB 2.269 31.971 29.700 0.003 0.000 1.191 177 E HN 0.618 nan 8.360 nan 0.000 0.411 178 E N 0.977 121.193 120.200 0.027 0.000 1.858 178 E HA 0.094 4.444 4.350 0.000 0.000 0.267 178 E C 0.172 176.786 176.600 0.023 0.000 1.215 178 E CA 0.001 56.418 56.400 0.028 0.000 0.952 178 E CB 0.406 30.117 29.700 0.018 0.000 1.058 178 E HN 0.260 nan 8.360 nan 0.000 0.407 179 S N 2.614 118.332 115.700 0.030 0.000 2.612 179 S HA 0.027 4.498 4.470 0.000 0.000 0.253 179 S C 0.898 175.509 174.600 0.019 0.000 1.346 179 S CA 0.040 58.254 58.200 0.023 0.000 0.976 179 S CB 0.633 63.850 63.200 0.029 0.000 0.949 179 S HN 0.508 nan 8.310 nan 0.000 0.584 180 K N 0.153 120.562 120.400 0.015 0.000 2.399 180 K HA 0.144 4.464 4.320 0.000 0.000 0.196 180 K C 0.557 177.165 176.600 0.014 0.000 1.103 180 K CA 0.077 56.371 56.287 0.012 0.000 0.986 180 K CB 0.257 32.762 32.500 0.008 0.000 0.952 180 K HN 0.645 nan 8.250 nan 0.000 0.541 181 S N 0.849 116.559 115.700 0.016 0.000 2.585 181 S HA 0.171 4.641 4.470 0.000 0.000 0.273 181 S C 0.906 175.520 174.600 0.022 0.000 1.339 181 S CA -0.546 57.664 58.200 0.017 0.000 1.028 181 S CB 0.596 63.807 63.200 0.017 0.000 0.906 181 S HN 0.150 nan 8.310 nan 0.000 0.528 182 L N 0.339 121.574 121.223 0.021 0.000 2.645 182 L HA 0.307 4.647 4.340 0.000 0.000 0.234 182 L C 0.585 177.474 176.870 0.031 0.000 1.165 182 L CA 0.352 55.207 54.840 0.025 0.000 0.944 182 L CB -0.837 41.233 42.059 0.019 0.000 1.149 182 L HN 0.713 nan 8.230 nan 0.000 0.446 183 E N -0.412 119.807 120.200 0.031 0.000 2.288 183 E HA 0.365 4.715 4.350 0.000 0.000 0.268 183 E C -0.751 175.871 176.600 0.036 0.000 0.885 183 E CA -0.556 55.863 56.400 0.032 0.000 0.767 183 E CB 2.292 32.005 29.700 0.021 0.000 1.220 183 E HN -0.122 nan 8.360 nan 0.000 0.427 184 T N 2.495 117.070 114.554 0.035 0.000 2.767 184 T HA 0.320 4.670 4.350 0.000 0.000 0.288 184 T C -0.522 174.172 174.700 -0.010 0.000 0.963 184 T CA -0.475 61.637 62.100 0.021 0.000 1.019 184 T CB 0.662 69.537 68.868 0.011 0.000 0.923 184 T HN 0.365 nan 8.240 nan 0.000 0.468 185 E N 1.459 121.653 120.200 -0.009 0.000 2.410 185 E HA 0.653 5.003 4.350 0.000 0.000 0.269 185 E C -1.411 175.180 176.600 -0.016 0.000 0.937 185 E CA -1.123 55.273 56.400 -0.007 0.000 0.793 185 E CB 1.916 31.622 29.700 0.011 0.000 1.314 185 E HN 0.278 nan 8.360 nan 0.000 0.447 186 L N 1.094 122.322 121.223 0.008 0.000 2.325 186 L HA 0.494 4.834 4.340 0.000 0.000 0.281 186 L C -1.549 175.372 176.870 0.084 0.000 1.004 186 L CA -0.213 54.629 54.840 0.005 0.000 0.823 186 L CB 0.803 42.881 42.059 0.031 0.000 1.236 186 L HN 0.427 nan 8.230 nan 0.000 0.415 187 K N 5.048 125.465 120.400 0.028 0.000 2.378 187 K HA 0.512 4.832 4.320 0.000 0.000 0.252 187 K C -1.449 175.202 176.600 0.084 0.000 0.931 187 K CA -0.378 55.988 56.287 0.131 0.000 0.794 187 K CB 1.952 34.491 32.500 0.064 0.000 1.181 187 K HN 0.315 nan 8.250 nan 0.000 0.425 188 F N 2.318 122.265 119.950 -0.006 0.000 2.359 188 F HA 0.192 4.719 4.527 0.000 0.000 0.355 188 F C 0.397 176.198 175.800 0.001 0.000 1.132 188 F CA -0.824 57.175 58.000 -0.003 0.000 1.246 188 F CB 0.150 39.148 39.000 -0.004 0.000 1.569 188 F HN 0.152 nan 8.300 nan 0.000 0.561 189 V N 0.475 120.446 119.914 0.096 0.000 3.751 189 V HA 0.244 4.364 4.120 0.000 0.000 0.274 189 V C 0.298 176.434 176.094 0.071 0.000 0.960 189 V CA -0.565 61.776 62.300 0.069 0.000 0.960 189 V CB 1.012 32.852 31.823 0.029 0.000 1.244 189 V HN 0.315 nan 8.190 nan 0.000 0.417 190 E N -0.805 119.428 120.200 0.055 0.000 2.221 190 E HA 0.721 5.071 4.350 0.000 0.000 0.268 190 E C 0.006 176.642 176.600 0.060 0.000 0.933 190 E CA 0.517 56.953 56.400 0.060 0.000 0.809 190 E CB 1.591 31.318 29.700 0.047 0.000 1.190 190 E HN 0.953 nan 8.360 nan 0.000 0.406 191 G N 0.461 109.314 108.800 0.088 0.000 2.323 191 G HA2 0.320 4.280 3.960 0.000 0.000 0.291 191 G HA3 0.320 4.280 3.960 0.000 0.000 0.291 191 G C -2.064 172.973 174.900 0.229 0.000 1.278 191 G CA -0.567 44.605 45.100 0.120 0.000 0.860 191 G HN 0.332 nan 8.290 nan 0.000 0.504 192 Y N -0.405 119.922 120.300 0.045 0.000 2.705 192 Y HA 0.794 5.344 4.550 0.000 0.000 0.332 192 Y C -0.974 174.990 175.900 0.107 0.000 1.221 192 Y CA -0.611 57.529 58.100 0.068 0.000 1.059 192 Y CB 2.460 40.959 38.460 0.066 0.000 1.298 192 Y HN 0.782 nan 8.280 nan 0.000 0.459 193 Q N 2.925 122.653 119.800 -0.120 0.000 2.430 193 Q HA 0.433 4.773 4.340 0.000 0.000 0.253 193 Q C -2.172 173.808 176.000 -0.034 0.000 0.945 193 Q CA -0.495 55.296 55.803 -0.020 0.000 0.964 193 Q CB 1.602 30.283 28.738 -0.096 0.000 1.460 193 Q HN 0.577 nan 8.270 nan 0.000 0.428 194 F N 0.068 119.947 119.950 -0.118 0.000 2.603 194 F HA 0.621 5.148 4.527 0.000 0.000 0.317 194 F C -0.443 175.320 175.800 -0.061 0.000 1.066 194 F CA -1.134 56.809 58.000 -0.095 0.000 0.941 194 F CB 1.290 40.282 39.000 -0.013 0.000 1.291 194 F HN 0.221 nan 8.300 nan 0.000 0.472 195 D N 3.224 123.604 120.400 -0.034 0.000 2.558 195 D HA 0.237 4.877 4.640 0.000 0.000 0.221 195 D C -0.502 175.738 176.300 -0.099 0.000 1.143 195 D CA 0.226 54.166 54.000 -0.098 0.000 1.010 195 D CB 0.320 41.114 40.800 -0.009 0.000 1.068 195 D HN 0.344 nan 8.370 nan 0.000 0.511 196 K N 0.297 120.533 120.400 -0.272 0.000 2.562 196 K HA 0.590 4.910 4.320 0.000 0.000 0.267 196 K C 0.009 176.445 176.600 -0.274 0.000 0.938 196 K CA -0.783 55.404 56.287 -0.168 0.000 0.840 196 K CB 2.667 35.177 32.500 0.017 0.000 1.390 196 K HN 0.294 nan 8.250 nan 0.000 0.428 197 G N 0.262 108.948 108.800 -0.190 0.000 3.140 197 G HA2 0.532 4.492 3.960 0.000 0.000 0.271 197 G HA3 0.532 4.492 3.960 0.000 0.000 0.271 197 G C -1.045 173.793 174.900 -0.104 0.000 1.370 197 G CA -0.714 44.228 45.100 -0.262 0.000 1.014 197 G HN 0.446 nan 8.290 nan 0.000 0.541 198 Y N -0.276 120.076 120.300 0.087 0.000 2.721 198 Y HA 0.239 4.789 4.550 0.000 0.000 0.329 198 Y C 1.416 177.436 175.900 0.201 0.000 1.211 198 Y CA -0.919 57.307 58.100 0.209 0.000 1.512 198 Y CB -0.050 38.576 38.460 0.277 0.000 1.249 198 Y HN 0.268 nan 8.280 nan 0.000 0.549 199 I N 1.479 122.318 120.570 0.447 0.000 2.567 199 I HA -0.173 3.997 4.170 0.000 0.000 0.257 199 I C 0.942 177.192 176.117 0.222 0.000 1.184 199 I CA 1.470 62.950 61.300 0.300 0.000 1.451 199 I CB -0.131 38.051 38.000 0.303 0.000 1.089 199 I HN 0.683 nan 8.210 nan 0.000 0.441 200 S N 0.059 115.867 115.700 0.180 0.000 2.619 200 S HA 0.341 4.811 4.470 0.000 0.000 0.280 200 S C -2.004 172.531 174.600 -0.107 0.000 1.150 200 S CA -1.323 56.825 58.200 -0.086 0.000 0.978 200 S CB 1.714 64.594 63.200 -0.534 0.000 1.041 200 S HN -0.144 nan 8.310 nan 0.000 0.485 201 P HA -0.061 nan 4.420 nan 0.000 0.231 201 P C 0.464 177.500 177.300 -0.441 0.000 1.158 201 P CA 0.753 63.667 63.100 -0.311 0.000 0.763 201 P CB -0.170 31.462 31.700 -0.113 0.000 0.805 202 Y N -1.544 118.503 120.300 -0.421 0.000 2.561 202 Y HA 0.091 4.641 4.550 0.000 0.000 0.291 202 Y C 2.164 177.922 175.900 -0.236 0.000 1.141 202 Y CA 0.515 58.417 58.100 -0.329 0.000 1.303 202 Y CB -1.170 37.095 38.460 -0.325 0.000 1.015 202 Y HN -0.091 nan 8.280 nan 0.000 0.547 203 F N -1.110 118.791 119.950 -0.081 0.000 2.748 203 F HA -0.009 4.518 4.527 0.000 0.000 0.299 203 F C 0.823 176.516 175.800 -0.178 0.000 1.154 203 F CA -0.444 57.502 58.000 -0.090 0.000 1.446 203 F CB -0.043 38.937 39.000 -0.034 0.000 1.112 203 F HN -0.309 nan 8.300 nan 0.000 0.584 204 V N 1.084 120.891 119.914 -0.179 0.000 2.617 204 V HA -0.133 3.987 4.120 0.000 0.000 0.304 204 V C 1.112 177.167 176.094 -0.065 0.000 1.040 204 V CA 0.854 63.036 62.300 -0.196 0.000 1.149 204 V CB 1.026 32.670 31.823 -0.298 0.000 0.914 204 V HN 0.249 nan 8.190 nan 0.000 0.487 205 T N 2.912 117.451 114.554 -0.025 0.000 2.901 205 T HA -0.010 4.340 4.350 0.000 0.000 0.252 205 T C 0.953 175.642 174.700 -0.019 0.000 1.035 205 T CA 0.617 62.713 62.100 -0.007 0.000 1.142 205 T CB -0.067 68.808 68.868 0.011 0.000 0.869 205 T HN 0.623 nan 8.240 nan 0.000 0.442 206 N N 1.427 120.118 118.700 -0.016 0.000 2.476 206 N HA 0.219 4.959 4.740 0.000 0.000 0.257 206 N C -2.450 173.042 175.510 -0.030 0.000 0.970 206 N CA -2.065 50.974 53.050 -0.018 0.000 0.938 206 N CB 2.184 40.669 38.487 -0.002 0.000 1.144 206 N HN -0.096 nan 8.380 nan 0.000 0.500 207 P HA -0.108 nan 4.420 nan 0.000 0.215 207 P C 0.666 177.944 177.300 -0.036 0.000 1.153 207 P CA 1.394 64.460 63.100 -0.057 0.000 0.853 207 P CB 0.579 32.241 31.700 -0.063 0.000 0.788 208 E N -0.738 119.445 120.200 -0.029 0.000 2.007 208 E HA -0.160 4.191 4.350 0.000 0.000 0.194 208 E C 1.997 178.593 176.600 -0.007 0.000 0.999 208 E CA 2.048 58.434 56.400 -0.024 0.000 0.811 208 E CB -1.012 28.668 29.700 -0.033 0.000 0.762 208 E HN 0.343 nan 8.360 nan 0.000 0.450 209 T N -0.922 113.635 114.554 0.006 0.000 3.051 209 T HA -0.076 4.275 4.350 0.000 0.000 0.269 209 T C 1.089 175.820 174.700 0.052 0.000 1.127 209 T CA 0.404 62.523 62.100 0.032 0.000 1.107 209 T CB 0.014 68.906 68.868 0.040 0.000 0.898 209 T HN 0.051 nan 8.240 nan 0.000 0.517 210 M N 1.105 120.730 119.600 0.041 0.000 2.461 210 M HA -0.139 4.341 4.480 0.000 0.000 0.203 210 M C -0.521 175.883 176.300 0.173 0.000 0.428 210 M CA 0.761 56.107 55.300 0.077 0.000 0.509 210 M CB -2.247 30.417 32.600 0.108 0.000 1.851 210 M HN 0.628 nan 8.290 nan 0.000 0.834 211 E N -0.452 119.818 120.200 0.117 0.000 2.281 211 E HA 0.803 5.153 4.350 0.000 0.000 0.262 211 E C -0.103 176.560 176.600 0.104 0.000 0.933 211 E CA -0.610 55.889 56.400 0.165 0.000 0.809 211 E CB 1.824 31.583 29.700 0.098 0.000 1.242 211 E HN 0.367 nan 8.360 nan 0.000 0.418 212 A N 1.476 124.382 122.820 0.142 0.000 2.323 212 A HA 0.477 4.797 4.320 0.000 0.000 0.305 212 A C -0.936 176.691 177.584 0.071 0.000 1.275 212 A CA -0.551 51.542 52.037 0.093 0.000 0.804 212 A CB 0.546 19.633 19.000 0.145 0.000 1.152 212 A HN 0.271 nan 8.150 nan 0.000 0.487 213 V N 4.257 124.196 119.914 0.042 0.000 2.370 213 V HA 0.435 4.555 4.120 0.000 0.000 0.283 213 V C -0.307 175.797 176.094 0.017 0.000 1.023 213 V CA -0.214 62.103 62.300 0.028 0.000 0.857 213 V CB 1.149 32.984 31.823 0.021 0.000 0.985 213 V HN 0.751 nan 8.190 nan 0.000 0.443 214 L N 4.967 126.197 121.223 0.012 0.000 2.333 214 L HA 0.616 4.957 4.340 0.000 0.000 0.280 214 L C -0.134 176.731 176.870 -0.008 0.000 1.004 214 L CA -0.426 54.415 54.840 0.002 0.000 0.820 214 L CB 1.991 44.051 42.059 0.001 0.000 1.247 214 L HN 0.575 nan 8.230 nan 0.000 0.416 215 E N 3.045 123.235 120.200 -0.016 0.000 2.158 215 E HA 0.181 4.531 4.350 0.000 0.000 0.271 215 E C -1.089 175.479 176.600 -0.053 0.000 0.911 215 E CA -0.653 55.730 56.400 -0.028 0.000 0.767 215 E CB 1.360 31.048 29.700 -0.019 0.000 1.120 215 E HN 0.483 nan 8.360 nan 0.000 0.405 216 D N 1.685 122.039 120.400 -0.078 0.000 2.828 216 D HA -0.178 4.462 4.640 0.000 0.000 0.241 216 D C -1.162 175.013 176.300 -0.210 0.000 1.142 216 D CA 0.867 54.784 54.000 -0.138 0.000 0.755 216 D CB -0.558 40.172 40.800 -0.117 0.000 1.014 216 D HN 0.486 nan 8.370 nan 0.000 0.420 217 A N 0.581 123.281 122.820 -0.200 0.000 2.350 217 A HA 0.787 5.107 4.320 0.000 0.000 0.318 217 A C -0.244 177.173 177.584 -0.279 0.000 1.132 217 A CA -0.645 51.274 52.037 -0.197 0.000 0.811 217 A CB 0.993 19.968 19.000 -0.042 0.000 1.313 217 A HN 0.087 nan 8.150 nan 0.000 0.454 218 F N -0.267 119.683 119.950 -0.001 0.000 2.371 218 F HA 0.510 5.037 4.527 0.000 0.000 0.329 218 F C 0.454 176.254 175.800 0.000 0.000 1.107 218 F CA -0.057 57.943 58.000 0.000 0.000 1.137 218 F CB 1.199 40.198 39.000 -0.001 0.000 1.214 218 F HN 0.232 nan 8.300 nan 0.000 0.536 219 I N 4.310 124.988 120.570 0.180 0.000 2.557 219 I HA 0.135 4.305 4.170 0.000 0.000 0.277 219 I C -0.844 175.325 176.117 0.086 0.000 1.106 219 I CA -0.738 60.624 61.300 0.103 0.000 1.180 219 I CB 0.867 38.906 38.000 0.064 0.000 1.392 219 I HN 0.311 nan 8.210 nan 0.000 0.506 220 L N 7.549 128.821 121.223 0.081 0.000 2.600 220 L HA 0.211 4.551 4.340 0.000 0.000 0.278 220 L C -0.118 176.771 176.870 0.032 0.000 1.139 220 L CA 0.715 55.586 54.840 0.051 0.000 0.933 220 L CB -0.344 41.736 42.059 0.035 0.000 1.266 220 L HN 0.351 nan 8.230 nan 0.000 0.471 221 I N 6.471 127.054 120.570 0.022 0.000 2.269 221 I HA 0.216 4.386 4.170 0.000 0.000 0.293 221 I C 0.009 176.129 176.117 0.006 0.000 1.106 221 I CA -0.414 60.883 61.300 -0.004 0.000 1.248 221 I CB 0.486 38.467 38.000 -0.032 0.000 1.444 221 I HN 0.333 nan 8.210 nan 0.000 0.497 222 V N 5.678 125.596 119.914 0.007 0.000 3.234 222 V HA 0.274 4.394 4.120 0.000 0.000 0.317 222 V C 0.883 176.978 176.094 0.002 0.000 1.081 222 V CA -0.321 61.988 62.300 0.014 0.000 1.037 222 V CB 2.083 33.915 31.823 0.015 0.000 1.148 222 V HN 0.808 nan 8.190 nan 0.000 0.453 223 E N -0.049 120.157 120.200 0.009 0.000 2.639 223 E HA 0.199 4.549 4.350 0.000 0.000 0.225 223 E C 0.527 177.132 176.600 0.009 0.000 0.921 223 E CA -0.174 56.227 56.400 0.002 0.000 1.184 223 E CB 0.664 30.367 29.700 0.005 0.000 1.160 223 E HN 0.623 nan 8.360 nan 0.000 0.547 224 K N 0.824 121.230 120.400 0.010 0.000 2.177 224 K HA 0.293 4.613 4.320 0.000 0.000 0.238 224 K C -0.602 176.006 176.600 0.014 0.000 1.015 224 K CA -0.615 55.678 56.287 0.010 0.000 0.922 224 K CB 1.109 33.609 32.500 0.001 0.000 1.127 224 K HN -0.214 nan 8.250 nan 0.000 0.469 225 K N 2.040 122.450 120.400 0.015 0.000 2.219 225 K HA 0.161 4.481 4.320 0.000 0.000 0.280 225 K C -0.908 175.702 176.600 0.017 0.000 1.104 225 K CA -0.374 55.926 56.287 0.022 0.000 0.925 225 K CB 0.984 33.499 32.500 0.024 0.000 1.261 225 K HN 0.286 nan 8.250 nan 0.000 0.445 226 V N 3.531 123.456 119.914 0.019 0.000 2.390 226 V HA -0.062 4.058 4.120 0.000 0.000 0.260 226 V C 1.151 177.258 176.094 0.021 0.000 1.043 226 V CA 0.535 62.843 62.300 0.014 0.000 1.047 226 V CB 0.205 32.038 31.823 0.017 0.000 1.066 226 V HN 0.823 nan 8.190 nan 0.000 0.481 227 S N 2.294 118.002 115.700 0.012 0.000 2.649 227 S HA 0.161 4.632 4.470 0.000 0.000 0.246 227 S C 0.432 175.036 174.600 0.007 0.000 1.057 227 S CA -0.404 57.805 58.200 0.014 0.000 1.051 227 S CB 0.030 63.238 63.200 0.014 0.000 1.018 227 S HN 0.621 nan 8.310 nan 0.000 0.569 228 N N 0.933 119.632 118.700 -0.001 0.000 2.421 228 N HA 0.457 5.197 4.740 0.000 0.000 0.285 228 N C 0.866 176.371 175.510 -0.008 0.000 1.027 228 N CA -0.364 52.682 53.050 -0.007 0.000 0.918 228 N CB 1.662 40.141 38.487 -0.014 0.000 1.152 228 N HN -0.090 nan 8.380 nan 0.000 0.485 229 V N 3.231 123.141 119.914 -0.007 0.000 2.358 229 V HA -0.154 3.966 4.120 0.000 0.000 0.246 229 V C 2.378 178.463 176.094 -0.015 0.000 1.047 229 V CA 1.440 63.736 62.300 -0.007 0.000 1.035 229 V CB -0.675 31.145 31.823 -0.005 0.000 0.658 229 V HN 0.669 nan 8.190 nan 0.000 0.452 230 R N 1.687 122.176 120.500 -0.018 0.000 2.103 230 R HA -0.221 4.119 4.340 0.000 0.000 0.242 230 R C 2.127 178.406 176.300 -0.034 0.000 1.142 230 R CA 2.241 58.326 56.100 -0.024 0.000 0.960 230 R CB -0.635 29.651 30.300 -0.024 0.000 0.858 230 R HN 0.805 nan 8.270 nan 0.000 0.439 231 E N -0.852 119.325 120.200 -0.039 0.000 2.511 231 E HA -0.077 4.274 4.350 0.000 0.000 0.196 231 E C 1.720 178.288 176.600 -0.053 0.000 1.066 231 E CA 0.580 56.946 56.400 -0.056 0.000 0.871 231 E CB -0.086 29.577 29.700 -0.062 0.000 0.863 231 E HN 0.443 nan 8.360 nan 0.000 0.520 232 L N -0.108 121.093 121.223 -0.036 0.000 2.547 232 L HA 0.189 4.529 4.340 0.000 0.000 0.218 232 L C 2.035 178.889 176.870 -0.027 0.000 1.048 232 L CA 0.042 54.864 54.840 -0.029 0.000 0.859 232 L CB 0.137 42.188 42.059 -0.014 0.000 1.128 232 L HN 0.148 nan 8.230 nan 0.000 0.483 233 L N 1.183 122.391 121.223 -0.024 0.000 2.051 233 L HA -0.200 4.140 4.340 0.000 0.000 0.214 233 L C -0.436 176.417 176.870 -0.028 0.000 1.076 233 L CA 1.858 56.685 54.840 -0.022 0.000 0.758 233 L CB -1.805 40.243 42.059 -0.019 0.000 0.890 233 L HN 0.291 nan 8.230 nan 0.000 0.433 234 P HA -0.229 nan 4.420 nan 0.000 0.212 234 P C 1.745 179.020 177.300 -0.042 0.000 1.178 234 P CA 1.882 64.960 63.100 -0.036 0.000 0.915 234 P CB -0.056 31.619 31.700 -0.041 0.000 0.788 235 I N -1.304 119.239 120.570 -0.046 0.000 2.315 235 I HA -0.205 3.965 4.170 0.000 0.000 0.248 235 I C 2.629 178.707 176.117 -0.066 0.000 1.117 235 I CA 0.787 62.052 61.300 -0.059 0.000 1.404 235 I CB -0.799 37.171 38.000 -0.049 0.000 1.071 235 I HN -0.136 nan 8.210 nan 0.000 0.419 236 L N 0.741 121.937 121.223 -0.044 0.000 2.079 236 L HA -0.227 4.113 4.340 0.000 0.000 0.210 236 L C 2.493 179.342 176.870 -0.036 0.000 1.081 236 L CA 1.895 56.715 54.840 -0.034 0.000 0.752 236 L CB -0.613 41.435 42.059 -0.019 0.000 0.896 236 L HN 0.231 nan 8.230 nan 0.000 0.433 237 E N -1.028 119.150 120.200 -0.037 0.000 2.028 237 E HA -0.222 4.129 4.350 0.000 0.000 0.190 237 E C 2.068 178.639 176.600 -0.048 0.000 0.984 237 E CA 1.252 57.632 56.400 -0.034 0.000 0.800 237 E CB -0.165 29.518 29.700 -0.028 0.000 0.758 237 E HN 0.653 nan 8.360 nan 0.000 0.448 238 Q N 0.560 120.319 119.800 -0.069 0.000 2.045 238 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 238 Q C 2.408 178.331 176.000 -0.129 0.000 0.991 238 Q CA 1.719 57.465 55.803 -0.095 0.000 0.851 238 Q CB -0.270 28.396 28.738 -0.121 0.000 0.911 238 Q HN 0.111 nan 8.270 nan 0.000 0.418 239 V N 1.055 120.871 119.914 -0.163 0.000 2.407 239 V HA -0.274 3.846 4.120 0.000 0.000 0.248 239 V C 2.300 178.373 176.094 -0.036 0.000 1.055 239 V CA 1.624 63.821 62.300 -0.173 0.000 1.049 239 V CB -1.102 30.633 31.823 -0.146 0.000 0.662 239 V HN 0.417 nan 8.190 nan 0.000 0.455 240 A N -0.470 122.335 122.820 -0.025 0.000 1.908 240 A HA -0.303 4.017 4.320 0.000 0.000 0.218 240 A C 2.137 179.728 177.584 0.011 0.000 1.181 240 A CA 1.961 53.999 52.037 0.003 0.000 0.627 240 A CB -0.496 18.502 19.000 -0.003 0.000 0.818 240 A HN 0.631 nan 8.150 nan 0.000 0.445 241 Q N -0.882 118.917 119.800 -0.003 0.000 2.488 241 Q HA -0.040 4.300 4.340 0.000 0.000 0.211 241 Q C 1.477 177.491 176.000 0.024 0.000 0.967 241 Q CA 1.184 56.991 55.803 0.006 0.000 0.926 241 Q CB -0.166 28.569 28.738 -0.005 0.000 0.992 241 Q HN 0.671 nan 8.270 nan 0.000 0.506 242 T N -0.902 113.676 114.554 0.040 0.000 3.023 242 T HA 0.022 4.372 4.350 0.000 0.000 0.266 242 T C 1.404 176.169 174.700 0.109 0.000 1.093 242 T CA 0.916 63.075 62.100 0.099 0.000 1.129 242 T CB 0.061 69.047 68.868 0.197 0.000 0.899 242 T HN 0.596 nan 8.240 nan 0.000 0.491 243 G N 1.573 110.423 108.800 0.083 0.000 2.205 243 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 243 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 243 G C 0.157 175.104 174.900 0.078 0.000 0.980 243 G CA 0.244 45.383 45.100 0.065 0.000 0.632 243 G HN 0.475 nan 8.290 nan 0.000 0.533 244 K N 1.284 121.765 120.400 0.135 0.000 2.087 244 K HA 0.517 4.837 4.320 0.000 0.000 0.255 244 K C -2.080 174.603 176.600 0.137 0.000 0.988 244 K CA -1.589 54.775 56.287 0.128 0.000 0.915 244 K CB 1.628 34.228 32.500 0.165 0.000 1.043 244 K HN 0.112 nan 8.250 nan 0.000 0.457 245 P HA 0.228 nan 4.420 nan 0.000 0.278 245 P C -1.310 176.059 177.300 0.115 0.000 1.266 245 P CA -0.561 62.580 63.100 0.068 0.000 0.807 245 P CB 0.789 32.502 31.700 0.022 0.000 1.094 246 L N 1.212 122.479 121.223 0.074 0.000 2.436 246 L HA 0.544 4.884 4.340 0.000 0.000 0.268 246 L C -1.631 175.246 176.870 0.012 0.000 0.974 246 L CA -0.946 53.947 54.840 0.088 0.000 0.826 246 L CB 1.831 43.940 42.059 0.083 0.000 1.291 246 L HN 0.159 nan 8.230 nan 0.000 0.406 247 L N 6.095 127.338 121.223 0.034 0.000 2.280 247 L HA 0.636 4.976 4.340 0.000 0.000 0.287 247 L C -1.135 175.747 176.870 0.019 0.000 1.023 247 L CA -0.033 54.811 54.840 0.007 0.000 0.819 247 L CB 0.956 43.040 42.059 0.042 0.000 1.212 247 L HN 0.574 nan 8.230 nan 0.000 0.420 248 I N 6.464 127.023 120.570 -0.018 0.000 2.353 248 I HA 0.310 4.480 4.170 0.000 0.000 0.293 248 I C 0.007 176.148 176.117 0.041 0.000 0.992 248 I CA -0.175 61.127 61.300 0.005 0.000 1.268 248 I CB 1.286 39.275 38.000 -0.019 0.000 1.387 248 I HN 0.581 nan 8.210 nan 0.000 0.478 249 I N 6.405 127.004 120.570 0.048 0.000 2.976 249 I HA 0.316 4.487 4.170 0.000 0.000 0.328 249 I C 0.639 176.771 176.117 0.024 0.000 1.396 249 I CA -0.114 61.223 61.300 0.061 0.000 0.869 249 I CB 0.507 38.529 38.000 0.035 0.000 2.156 249 I HN 0.613 nan 8.210 nan 0.000 0.595 250 A N 1.749 124.591 122.820 0.037 0.000 2.249 250 A HA 0.251 4.571 4.320 0.000 0.000 0.281 250 A C 1.412 179.013 177.584 0.028 0.000 1.127 250 A CA -0.180 51.872 52.037 0.025 0.000 0.833 250 A CB 0.387 19.406 19.000 0.032 0.000 1.140 250 A HN 0.684 nan 8.150 nan 0.000 0.502 251 E N -1.038 119.175 120.200 0.022 0.000 2.358 251 E HA 0.040 4.390 4.350 0.000 0.000 0.195 251 E C -0.273 176.355 176.600 0.047 0.000 1.010 251 E CA 0.942 57.356 56.400 0.024 0.000 0.856 251 E CB 0.196 29.908 29.700 0.020 0.000 0.795 251 E HN 0.488 nan 8.360 nan 0.000 0.504 252 D N -0.799 119.634 120.400 0.054 0.000 2.766 252 D HA 0.133 4.773 4.640 0.000 0.000 0.244 252 D C -1.890 174.451 176.300 0.067 0.000 1.198 252 D CA -0.539 53.502 54.000 0.068 0.000 0.739 252 D CB 2.278 43.116 40.800 0.063 0.000 1.379 252 D HN -0.067 nan 8.370 nan 0.000 0.437 253 V N 3.320 123.286 119.914 0.086 0.000 2.447 253 V HA 0.454 4.574 4.120 0.000 0.000 0.292 253 V C 0.124 176.269 176.094 0.085 0.000 1.021 253 V CA -0.542 61.810 62.300 0.087 0.000 0.850 253 V CB 1.521 33.416 31.823 0.119 0.000 1.005 253 V HN 0.547 nan 8.190 nan 0.000 0.426 254 E N 3.267 123.502 120.200 0.059 0.000 2.440 254 E HA 0.822 5.172 4.350 0.000 0.000 0.263 254 E C 0.634 177.252 176.600 0.030 0.000 0.938 254 E CA -0.364 56.063 56.400 0.044 0.000 0.831 254 E CB 1.650 31.372 29.700 0.037 0.000 1.456 254 E HN 0.875 nan 8.360 nan 0.000 0.427 255 G N 1.060 109.871 108.800 0.018 0.000 2.627 255 G HA2 -0.449 3.511 3.960 0.000 0.000 0.312 255 G HA3 -0.449 3.511 3.960 0.000 0.000 0.312 255 G C 0.761 175.664 174.900 0.006 0.000 1.299 255 G CA 0.981 46.085 45.100 0.008 0.000 0.989 255 G HN 0.754 nan 8.290 nan 0.000 0.547 256 E N 0.329 120.532 120.200 0.004 0.000 2.049 256 E HA -0.129 4.221 4.350 0.000 0.000 0.198 256 E C 3.091 179.699 176.600 0.013 0.000 1.007 256 E CA 1.690 58.092 56.400 0.003 0.000 0.809 256 E CB -0.409 29.292 29.700 0.001 0.000 0.749 256 E HN 0.786 nan 8.360 nan 0.000 0.450 257 A N 1.556 124.388 122.820 0.020 0.000 1.870 257 A HA -0.258 4.062 4.320 0.000 0.000 0.219 257 A C 2.252 179.872 177.584 0.061 0.000 1.224 257 A CA 1.912 53.969 52.037 0.033 0.000 0.650 257 A CB -0.948 18.072 19.000 0.033 0.000 0.836 257 A HN 0.262 nan 8.150 nan 0.000 0.454 258 L N -0.491 120.775 121.223 0.071 0.000 2.079 258 L HA -0.081 4.259 4.340 0.000 0.000 0.210 258 L C 2.711 179.623 176.870 0.070 0.000 1.081 258 L CA 2.302 57.210 54.840 0.112 0.000 0.752 258 L CB -0.909 41.203 42.059 0.088 0.000 0.896 258 L HN 0.410 nan 8.230 nan 0.000 0.433 259 A N -1.583 121.245 122.820 0.014 0.000 1.877 259 A HA -0.217 4.104 4.320 0.000 0.000 0.216 259 A C 2.264 179.846 177.584 -0.003 0.000 1.186 259 A CA 2.408 54.428 52.037 -0.027 0.000 0.620 259 A CB -1.248 17.732 19.000 -0.033 0.000 0.822 259 A HN 0.505 nan 8.150 nan 0.000 0.443 260 T N 0.630 115.197 114.554 0.021 0.000 2.708 260 T HA -0.113 4.237 4.350 0.000 0.000 0.266 260 T C 1.842 176.579 174.700 0.062 0.000 1.037 260 T CA 1.497 63.614 62.100 0.028 0.000 1.146 260 T CB -0.480 68.402 68.868 0.024 0.000 0.865 260 T HN 0.353 nan 8.240 nan 0.000 0.435 261 L N 0.799 122.084 121.223 0.104 0.000 2.043 261 L HA -0.145 4.195 4.340 0.000 0.000 0.212 261 L C 2.677 179.709 176.870 0.271 0.000 1.075 261 L CA 1.122 56.064 54.840 0.169 0.000 0.752 261 L CB -0.789 41.401 42.059 0.218 0.000 0.891 261 L HN 0.167 nan 8.230 nan 0.000 0.432 262 V N -1.017 119.042 119.914 0.242 0.000 2.358 262 V HA -0.218 3.902 4.120 0.000 0.000 0.246 262 V C 2.383 178.511 176.094 0.056 0.000 1.047 262 V CA 1.380 63.757 62.300 0.127 0.000 1.035 262 V CB -0.214 31.503 31.823 -0.177 0.000 0.658 262 V HN 0.194 nan 8.190 nan 0.000 0.452 263 V N 0.752 120.677 119.914 0.018 0.000 2.261 263 V HA -0.244 3.877 4.120 0.000 0.000 0.246 263 V C 2.304 178.418 176.094 0.034 0.000 1.047 263 V CA 2.215 64.519 62.300 0.006 0.000 1.015 263 V CB -0.862 30.956 31.823 -0.007 0.000 0.642 263 V HN 0.579 nan 8.190 nan 0.000 0.446 264 N N 0.386 119.114 118.700 0.046 0.000 2.223 264 N HA -0.192 4.548 4.740 0.000 0.000 0.185 264 N C 1.847 177.393 175.510 0.059 0.000 1.016 264 N CA 1.491 54.568 53.050 0.044 0.000 0.863 264 N CB -0.251 38.260 38.487 0.040 0.000 0.983 264 N HN 0.480 nan 8.380 nan 0.000 0.429 265 K N 1.867 122.324 120.400 0.096 0.000 2.002 265 K HA 0.005 4.325 4.320 0.000 0.000 0.209 265 K C 1.841 178.497 176.600 0.093 0.000 1.048 265 K CA 1.083 57.442 56.287 0.120 0.000 0.930 265 K CB -0.525 32.118 32.500 0.239 0.000 0.714 265 K HN 0.106 nan 8.250 nan 0.000 0.438 266 L N 0.152 121.429 121.223 0.090 0.000 2.551 266 L HA 0.100 4.440 4.340 0.000 0.000 0.228 266 L C 2.638 179.532 176.870 0.039 0.000 1.153 266 L CA 0.541 55.422 54.840 0.067 0.000 0.851 266 L CB -0.235 41.871 42.059 0.079 0.000 0.959 266 L HN 0.213 nan 8.230 nan 0.000 0.451 267 R N 0.011 120.533 120.500 0.036 0.000 2.105 267 R HA 0.062 4.402 4.340 0.000 0.000 0.214 267 R C 1.396 177.708 176.300 0.020 0.000 1.091 267 R CA 1.014 57.128 56.100 0.023 0.000 1.007 267 R CB 0.277 30.589 30.300 0.021 0.000 0.912 267 R HN 0.300 nan 8.270 nan 0.000 0.450 268 G N -1.143 107.673 108.800 0.027 0.000 2.205 268 G HA2 -0.191 3.769 3.960 0.000 0.000 0.180 268 G HA3 -0.191 3.769 3.960 0.000 0.000 0.180 268 G C 0.734 175.648 174.900 0.022 0.000 1.004 268 G CA 0.377 45.490 45.100 0.022 0.000 0.670 268 G HN 0.355 nan 8.290 nan 0.000 0.496 269 T N -0.125 114.443 114.554 0.024 0.000 2.737 269 T HA 0.258 4.608 4.350 0.000 0.000 0.265 269 T C 0.862 175.576 174.700 0.024 0.000 1.038 269 T CA 1.463 63.575 62.100 0.021 0.000 1.144 269 T CB 0.222 69.102 68.868 0.019 0.000 0.866 269 T HN 0.469 nan 8.240 nan 0.000 0.434 270 L N 1.409 122.650 121.223 0.030 0.000 2.543 270 L HA 0.385 4.725 4.340 0.000 0.000 0.265 270 L C -0.963 175.928 176.870 0.034 0.000 0.945 270 L CA -0.753 54.106 54.840 0.030 0.000 0.869 270 L CB 1.957 44.031 42.059 0.025 0.000 1.294 270 L HN 0.133 nan 8.230 nan 0.000 0.405 271 S N 4.624 120.342 115.700 0.030 0.000 2.400 271 S HA 0.635 5.105 4.470 0.000 0.000 0.295 271 S C -0.341 174.257 174.600 -0.003 0.000 1.113 271 S CA -0.478 57.737 58.200 0.026 0.000 1.064 271 S CB 0.699 63.914 63.200 0.025 0.000 0.990 271 S HN 0.506 nan 8.310 nan 0.000 0.502 272 V N -0.355 119.532 119.914 -0.044 0.000 3.156 272 V HA 1.064 5.184 4.120 0.000 0.000 0.311 272 V C -0.298 175.550 176.094 -0.409 0.000 1.208 272 V CA -0.974 61.230 62.300 -0.160 0.000 1.063 272 V CB 1.119 32.845 31.823 -0.161 0.000 1.098 272 V HN 1.387 nan 8.190 nan 0.000 0.452 273 A N 0.171 122.633 122.820 -0.596 0.000 2.512 273 A HA 0.928 5.248 4.320 0.000 0.000 0.294 273 A C -0.544 176.666 177.584 -0.624 0.000 1.054 273 A CA -0.012 51.439 52.037 -0.976 0.000 0.756 273 A CB 1.053 19.867 19.000 -0.309 0.000 1.293 273 A HN 2.372 nan 8.150 nan 0.000 0.395 274 A N 1.523 123.935 122.820 -0.680 0.000 2.317 274 A HA 0.806 5.126 4.320 0.000 0.000 0.327 274 A C -0.570 177.099 177.584 0.142 0.000 1.178 274 A CA -0.493 51.493 52.037 -0.085 0.000 0.817 274 A CB 0.990 20.035 19.000 0.076 0.000 1.189 274 A HN 1.522 nan 8.150 nan 0.000 0.489 275 V N 2.776 122.773 119.914 0.138 0.000 2.789 275 V HA 0.313 4.434 4.120 0.000 0.000 0.311 275 V C -0.010 176.198 176.094 0.190 0.000 1.073 275 V CA -0.950 61.459 62.300 0.180 0.000 0.921 275 V CB 2.128 34.069 31.823 0.197 0.000 1.009 275 V HN 0.989 nan 8.190 nan 0.000 0.426 276 K N 1.986 122.491 120.400 0.176 0.000 2.219 276 K HA 0.584 4.904 4.320 0.000 0.000 0.258 276 K C 0.237 176.941 176.600 0.173 0.000 1.008 276 K CA -0.118 56.253 56.287 0.140 0.000 0.928 276 K CB 0.755 33.317 32.500 0.102 0.000 0.983 276 K HN 0.845 nan 8.250 nan 0.000 0.484 277 A N 3.641 126.492 122.820 0.052 0.000 2.440 277 A HA 0.218 4.538 4.320 0.000 0.000 0.251 277 A C -1.970 175.558 177.584 -0.094 0.000 1.089 277 A CA -1.201 50.802 52.037 -0.056 0.000 0.779 277 A CB -0.352 18.595 19.000 -0.088 0.000 1.022 277 A HN 0.450 nan 8.150 nan 0.000 0.492 278 P HA 0.313 nan 4.420 nan 0.000 0.270 278 P C 0.742 177.887 177.300 -0.257 0.000 1.223 278 P CA 1.333 64.377 63.100 -0.093 0.000 0.785 278 P CB 0.375 31.964 31.700 -0.185 0.000 0.923 279 G N 0.650 109.240 108.800 -0.350 0.000 2.801 279 G HA2 -0.151 3.809 3.960 0.000 0.000 0.244 279 G HA3 -0.151 3.809 3.960 0.000 0.000 0.244 279 G C -1.215 173.216 174.900 -0.781 0.000 1.385 279 G CA -0.426 44.431 45.100 -0.405 0.000 0.894 279 G HN 0.448 nan 8.290 nan 0.000 0.562 280 F N -0.038 119.950 119.950 0.062 0.000 2.581 280 F HA 0.666 5.193 4.527 0.000 0.000 0.311 280 F C 0.952 176.780 175.800 0.046 0.000 1.113 280 F CA 0.587 58.619 58.000 0.053 0.000 0.935 280 F CB 1.468 40.502 39.000 0.056 0.000 1.232 280 F HN 2.019 nan 8.300 nan 0.000 0.445 281 G N 2.188 111.103 108.800 0.193 0.000 2.539 281 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 281 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 281 G C 0.530 175.477 174.900 0.078 0.000 1.233 281 G CA 0.233 45.406 45.100 0.123 0.000 0.936 281 G HN 0.610 nan 8.290 nan 0.000 0.571 282 D N 0.153 120.593 120.400 0.068 0.000 2.133 282 D HA -0.151 4.490 4.640 0.000 0.000 0.195 282 D C 2.353 178.678 176.300 0.041 0.000 0.997 282 D CA 1.680 55.707 54.000 0.045 0.000 0.840 282 D CB -0.148 40.678 40.800 0.044 0.000 0.947 282 D HN 0.361 nan 8.370 nan 0.000 0.452 283 R N 1.459 121.998 120.500 0.065 0.000 2.133 283 R HA -0.158 4.182 4.340 0.000 0.000 0.247 283 R C 2.138 178.453 176.300 0.025 0.000 1.151 283 R CA 1.510 57.646 56.100 0.061 0.000 0.971 283 R CB -0.440 29.928 30.300 0.114 0.000 0.866 283 R HN 0.144 nan 8.270 nan 0.000 0.447 284 R N 0.109 120.616 120.500 0.012 0.000 2.062 284 R HA -0.077 4.263 4.340 0.000 0.000 0.231 284 R C 2.174 178.441 176.300 -0.054 0.000 1.136 284 R CA 1.934 58.008 56.100 -0.043 0.000 0.948 284 R CB -0.293 29.974 30.300 -0.055 0.000 0.845 284 R HN 0.184 nan 8.270 nan 0.000 0.430 285 K N 0.071 120.452 120.400 -0.032 0.000 2.103 285 K HA -0.218 4.103 4.320 0.000 0.000 0.207 285 K C 1.887 178.456 176.600 -0.051 0.000 1.048 285 K CA 1.866 58.128 56.287 -0.040 0.000 0.930 285 K CB -0.016 32.472 32.500 -0.020 0.000 0.716 285 K HN 0.063 nan 8.250 nan 0.000 0.444 286 E N 0.592 120.772 120.200 -0.034 0.000 2.118 286 E HA -0.152 4.198 4.350 0.000 0.000 0.195 286 E C 1.811 178.374 176.600 -0.062 0.000 0.992 286 E CA 1.616 57.995 56.400 -0.036 0.000 0.804 286 E CB -0.010 29.683 29.700 -0.011 0.000 0.741 286 E HN 0.349 nan 8.360 nan 0.000 0.458 287 M N -0.683 118.881 119.600 -0.059 0.000 2.254 287 M HA -0.041 4.439 4.480 0.000 0.000 0.265 287 M C 2.060 178.236 176.300 -0.206 0.000 1.066 287 M CA 0.760 56.013 55.300 -0.079 0.000 1.123 287 M CB -0.080 32.515 32.600 -0.007 0.000 1.388 287 M HN 0.125 nan 8.290 nan 0.000 0.425 288 L N 0.132 121.247 121.223 -0.180 0.000 2.131 288 L HA -0.223 4.117 4.340 0.000 0.000 0.210 288 L C 2.323 179.074 176.870 -0.198 0.000 1.092 288 L CA 1.311 56.029 54.840 -0.203 0.000 0.759 288 L CB -0.445 41.531 42.059 -0.139 0.000 0.903 288 L HN 0.294 nan 8.230 nan 0.000 0.435 289 K N -0.452 119.849 120.400 -0.165 0.000 2.103 289 K HA -0.128 4.192 4.320 0.000 0.000 0.204 289 K C 1.650 178.125 176.600 -0.208 0.000 1.052 289 K CA 1.077 57.276 56.287 -0.147 0.000 0.945 289 K CB -0.139 32.300 32.500 -0.102 0.000 0.722 289 K HN 0.289 nan 8.250 nan 0.000 0.443 290 D N 1.211 121.438 120.400 -0.288 0.000 2.158 290 D HA -0.167 4.473 4.640 0.000 0.000 0.197 290 D C 1.915 177.865 176.300 -0.583 0.000 0.995 290 D CA 1.184 54.921 54.000 -0.437 0.000 0.846 290 D CB -0.024 40.405 40.800 -0.618 0.000 0.941 290 D HN 0.220 nan 8.370 nan 0.000 0.456 291 I N 1.231 121.453 120.570 -0.580 0.000 2.193 291 I HA -0.201 3.970 4.170 0.000 0.000 0.240 291 I C 2.713 178.698 176.117 -0.220 0.000 1.084 291 I CA 0.763 61.810 61.300 -0.422 0.000 1.365 291 I CB -0.334 37.469 38.000 -0.329 0.000 1.064 291 I HN -0.108 nan 8.210 nan 0.000 0.410 292 A N 1.089 123.802 122.820 -0.178 0.000 1.917 292 A HA -0.265 4.055 4.320 0.000 0.000 0.219 292 A C 2.547 180.073 177.584 -0.095 0.000 1.182 292 A CA 2.272 54.245 52.037 -0.107 0.000 0.633 292 A CB -0.954 17.990 19.000 -0.093 0.000 0.819 292 A HN 0.466 nan 8.150 nan 0.000 0.448 293 A N -0.644 122.103 122.820 -0.120 0.000 1.865 293 A HA -0.056 4.265 4.320 0.000 0.000 0.217 293 A C 2.146 179.687 177.584 -0.071 0.000 1.191 293 A CA 2.068 54.050 52.037 -0.091 0.000 0.623 293 A CB -1.011 17.928 19.000 -0.101 0.000 0.826 293 A HN 0.608 nan 8.150 nan 0.000 0.444 294 V N -0.301 119.559 119.914 -0.090 0.000 3.041 294 V HA -0.104 4.016 4.120 0.000 0.000 0.260 294 V C 2.315 178.394 176.094 -0.025 0.000 1.105 294 V CA 2.011 64.285 62.300 -0.043 0.000 1.125 294 V CB -0.983 30.826 31.823 -0.023 0.000 0.730 294 V HN 0.614 nan 8.190 nan 0.000 0.479 295 T N -0.441 114.090 114.554 -0.039 0.000 2.983 295 T HA 0.305 4.656 4.350 0.000 0.000 0.250 295 T C 1.503 176.197 174.700 -0.010 0.000 1.037 295 T CA 1.040 63.130 62.100 -0.017 0.000 1.142 295 T CB 0.204 69.063 68.868 -0.015 0.000 0.876 295 T HN 0.755 nan 8.240 nan 0.000 0.455 296 G N 1.109 109.899 108.800 -0.017 0.000 2.215 296 G HA2 0.119 4.079 3.960 0.000 0.000 0.198 296 G HA3 0.119 4.079 3.960 0.000 0.000 0.198 296 G C 0.168 175.070 174.900 0.004 0.000 1.047 296 G CA -0.302 44.794 45.100 -0.007 0.000 0.747 296 G HN 0.859 nan 8.290 nan 0.000 0.495 297 G N -1.569 107.227 108.800 -0.007 0.000 3.211 297 G HA2 0.920 4.880 3.960 0.000 0.000 0.262 297 G HA3 0.920 4.880 3.960 0.000 0.000 0.262 297 G C -0.628 174.258 174.900 -0.024 0.000 1.352 297 G CA 0.186 45.287 45.100 0.002 0.000 1.004 297 G HN 0.842 nan 8.290 nan 0.000 0.559 298 T N -0.345 114.196 114.554 -0.023 0.000 2.933 298 T HA 0.384 4.734 4.350 0.000 0.000 0.305 298 T C -0.465 174.221 174.700 -0.024 0.000 1.092 298 T CA -0.398 61.678 62.100 -0.040 0.000 1.008 298 T CB 1.894 70.723 68.868 -0.065 0.000 1.102 298 T HN 0.412 nan 8.240 nan 0.000 0.469 299 V N 3.663 123.558 119.914 -0.033 0.000 2.400 299 V HA 0.086 4.206 4.120 0.000 0.000 0.263 299 V C 0.809 176.919 176.094 0.027 0.000 1.026 299 V CA 0.014 62.304 62.300 -0.016 0.000 1.077 299 V CB -0.852 30.951 31.823 -0.033 0.000 1.054 299 V HN 0.768 nan 8.190 nan 0.000 0.477 300 I N 5.514 126.127 120.570 0.073 0.000 2.668 300 I HA 0.014 4.184 4.170 0.000 0.000 0.309 300 I C 0.939 177.136 176.117 0.134 0.000 1.195 300 I CA 0.425 61.833 61.300 0.180 0.000 1.919 300 I CB -0.347 37.771 38.000 0.196 0.000 1.551 300 I HN 0.721 nan 8.210 nan 0.000 0.908 301 S N 3.306 119.075 115.700 0.115 0.000 2.480 301 S HA 0.288 4.758 4.470 0.000 0.000 0.286 301 S C 0.952 175.610 174.600 0.096 0.000 1.180 301 S CA -0.880 57.364 58.200 0.075 0.000 1.075 301 S CB 1.921 65.145 63.200 0.040 0.000 0.996 301 S HN 0.381 nan 8.310 nan 0.000 0.487 302 E N 2.616 122.852 120.200 0.058 0.000 2.268 302 E HA -0.126 4.224 4.350 0.000 0.000 0.195 302 E C 1.448 178.077 176.600 0.049 0.000 0.995 302 E CA 0.909 57.337 56.400 0.047 0.000 0.836 302 E CB -0.199 29.510 29.700 0.016 0.000 0.763 302 E HN 0.849 nan 8.360 nan 0.000 0.491 303 E N 1.017 121.241 120.200 0.041 0.000 2.021 303 E HA -0.148 4.202 4.350 0.000 0.000 0.200 303 E C 1.539 178.162 176.600 0.037 0.000 1.015 303 E CA 0.874 57.293 56.400 0.032 0.000 0.824 303 E CB -0.248 29.466 29.700 0.024 0.000 0.762 303 E HN 0.221 nan 8.360 nan 0.000 0.454 304 L N 1.317 122.566 121.223 0.043 0.000 2.855 304 L HA 0.108 4.448 4.340 0.000 0.000 0.257 304 L C 0.596 177.510 176.870 0.072 0.000 1.206 304 L CA -0.161 54.703 54.840 0.040 0.000 1.042 304 L CB -1.475 40.595 42.059 0.020 0.000 1.321 304 L HN 0.202 nan 8.230 nan 0.000 0.417 305 G N 1.371 110.219 108.800 0.080 0.000 2.329 305 G HA2 -0.297 3.663 3.960 0.000 0.000 0.204 305 G HA3 -0.297 3.663 3.960 0.000 0.000 0.204 305 G C -0.792 174.234 174.900 0.209 0.000 0.435 305 G CA -0.138 45.022 45.100 0.101 0.000 0.977 305 G HN 0.324 nan 8.290 nan 0.000 0.366 306 F N 2.350 122.295 119.950 -0.009 0.000 2.767 306 F HA 0.454 4.981 4.527 0.000 0.000 0.341 306 F C -0.257 175.537 175.800 -0.010 0.000 1.192 306 F CA -1.349 56.644 58.000 -0.010 0.000 1.127 306 F CB 0.903 39.895 39.000 -0.013 0.000 1.388 306 F HN 0.425 nan 8.300 nan 0.000 0.574 307 K N 5.754 125.755 120.400 -0.664 0.000 2.237 307 K HA 0.384 4.704 4.320 0.000 0.000 0.270 307 K C 0.958 177.039 176.600 -0.866 0.000 1.015 307 K CA -0.527 55.414 56.287 -0.577 0.000 0.949 307 K CB 1.248 33.551 32.500 -0.329 0.000 0.976 307 K HN 0.736 nan 8.250 nan 0.000 0.472 308 L N 2.191 123.144 121.223 -0.450 0.000 2.027 308 L HA -0.213 4.127 4.340 0.000 0.000 0.206 308 L C 2.484 179.206 176.870 -0.247 0.000 1.074 308 L CA 1.177 55.829 54.840 -0.313 0.000 0.745 308 L CB -0.392 41.576 42.059 -0.152 0.000 0.898 308 L HN 0.769 nan 8.230 nan 0.000 0.433 309 E N 0.054 120.134 120.200 -0.199 0.000 2.171 309 E HA -0.255 4.095 4.350 0.000 0.000 0.197 309 E C 0.714 177.242 176.600 -0.120 0.000 0.997 309 E CA 1.385 57.708 56.400 -0.129 0.000 0.810 309 E CB -0.805 28.834 29.700 -0.102 0.000 0.738 309 E HN 0.539 nan 8.360 nan 0.000 0.467 310 N N 1.454 120.033 118.700 -0.203 0.000 2.375 310 N HA 0.195 4.935 4.740 0.000 0.000 0.220 310 N C -0.390 175.189 175.510 0.115 0.000 1.170 310 N CA 0.542 53.544 53.050 -0.080 0.000 0.833 310 N CB 0.534 38.975 38.487 -0.077 0.000 1.069 310 N HN 0.219 nan 8.380 nan 0.000 0.479 311 A N 0.358 123.218 122.820 0.066 0.000 2.274 311 A HA 0.456 4.776 4.320 0.000 0.000 0.309 311 A C 0.482 178.134 177.584 0.114 0.000 1.226 311 A CA -0.372 51.812 52.037 0.245 0.000 0.853 311 A CB 0.544 19.644 19.000 0.166 0.000 1.146 311 A HN 0.062 nan 8.150 nan 0.000 0.518 312 T N 2.478 117.099 114.554 0.111 0.000 2.910 312 T HA 0.194 4.544 4.350 0.000 0.000 0.293 312 T C 0.973 175.654 174.700 -0.031 0.000 1.015 312 T CA -0.173 61.941 62.100 0.023 0.000 1.094 312 T CB 0.676 69.553 68.868 0.014 0.000 0.968 312 T HN 0.566 nan 8.240 nan 0.000 0.521 313 L N 3.413 124.583 121.223 -0.087 0.000 2.949 313 L HA 0.113 4.453 4.340 0.000 0.000 0.263 313 L C 1.373 178.161 176.870 -0.137 0.000 1.190 313 L CA 0.779 55.501 54.840 -0.198 0.000 1.022 313 L CB -1.316 40.590 42.059 -0.255 0.000 1.313 313 L HN 0.780 nan 8.230 nan 0.000 0.413 314 S N -3.467 112.205 115.700 -0.047 0.000 2.648 314 S HA 0.124 4.594 4.470 0.000 0.000 0.270 314 S C 1.360 175.968 174.600 0.014 0.000 1.080 314 S CA -0.200 58.003 58.200 0.005 0.000 1.159 314 S CB -0.295 62.906 63.200 0.002 0.000 1.091 314 S HN 0.352 nan 8.310 nan 0.000 0.605 315 M N 2.499 122.100 119.600 0.002 0.000 2.492 315 M HA 0.286 4.766 4.480 0.000 0.000 0.262 315 M C 0.610 176.923 176.300 0.022 0.000 1.090 315 M CA 0.577 55.874 55.300 -0.004 0.000 1.110 315 M CB -0.350 32.251 32.600 0.001 0.000 1.407 315 M HN 0.443 nan 8.290 nan 0.000 0.470 316 L N -0.522 120.729 121.223 0.046 0.000 2.264 316 L HA 0.752 5.092 4.340 0.000 0.000 0.289 316 L C 0.273 177.229 176.870 0.143 0.000 1.044 316 L CA -0.870 54.021 54.840 0.084 0.000 0.807 316 L CB 0.515 42.627 42.059 0.088 0.000 1.192 316 L HN 0.003 nan 8.230 nan 0.000 0.425 317 G N 3.935 112.792 108.800 0.095 0.000 2.570 317 G HA2 0.556 4.517 3.960 0.000 0.000 0.276 317 G HA3 0.556 4.517 3.960 0.000 0.000 0.276 317 G C -0.454 174.504 174.900 0.096 0.000 1.346 317 G CA -0.731 44.417 45.100 0.080 0.000 1.034 317 G HN 1.045 nan 8.290 nan 0.000 0.512 318 R N -2.605 117.904 120.500 0.015 0.000 2.716 318 R HA 0.726 5.066 4.340 0.000 0.000 0.271 318 R C -1.285 174.973 176.300 -0.070 0.000 1.028 318 R CA -0.726 55.331 56.100 -0.071 0.000 0.883 318 R CB 1.117 31.259 30.300 -0.264 0.000 1.250 318 R HN 1.102 nan 8.270 nan 0.000 0.465 319 A N 0.470 123.238 122.820 -0.086 0.000 2.566 319 A HA 0.405 4.725 4.320 0.000 0.000 0.292 319 A C 0.053 177.595 177.584 -0.069 0.000 1.112 319 A CA -0.798 51.207 52.037 -0.053 0.000 0.707 319 A CB 1.820 20.814 19.000 -0.011 0.000 1.302 319 A HN 0.896 nan 8.150 nan 0.000 0.409 320 E N -0.247 119.926 120.200 -0.045 0.000 2.150 320 E HA -0.069 4.281 4.350 0.000 0.000 0.193 320 E C 0.661 177.240 176.600 -0.035 0.000 0.985 320 E CA 0.979 57.353 56.400 -0.043 0.000 0.814 320 E CB 0.207 29.892 29.700 -0.026 0.000 0.752 320 E HN 0.435 nan 8.360 nan 0.000 0.466 321 R N -0.115 120.373 120.500 -0.021 0.000 2.594 321 R HA 0.365 4.705 4.340 0.000 0.000 0.265 321 R C -2.072 174.229 176.300 0.002 0.000 1.070 321 R CA -0.351 55.742 56.100 -0.011 0.000 0.909 321 R CB 2.018 32.314 30.300 -0.007 0.000 1.243 321 R HN -0.134 nan 8.270 nan 0.000 0.455 322 V N 3.986 123.904 119.914 0.007 0.000 2.531 322 V HA 0.520 4.640 4.120 0.000 0.000 0.301 322 V C -0.707 175.399 176.094 0.021 0.000 1.034 322 V CA -0.732 61.581 62.300 0.022 0.000 0.865 322 V CB 1.858 33.699 31.823 0.030 0.000 0.995 322 V HN 0.693 nan 8.190 nan 0.000 0.424 323 R N 5.494 126.005 120.500 0.017 0.000 2.393 323 R HA 0.727 5.067 4.340 0.000 0.000 0.315 323 R C -1.481 174.826 176.300 0.012 0.000 0.952 323 R CA -0.469 55.642 56.100 0.018 0.000 0.842 323 R CB 1.132 31.436 30.300 0.006 0.000 1.163 323 R HN 0.709 nan 8.270 nan 0.000 0.450 324 I N 3.441 124.045 120.570 0.058 0.000 2.389 324 I HA 0.316 4.486 4.170 0.000 0.000 0.288 324 I C -0.143 176.064 176.117 0.150 0.000 0.999 324 I CA -0.726 60.621 61.300 0.079 0.000 1.129 324 I CB 2.264 40.361 38.000 0.162 0.000 1.288 324 I HN 0.557 nan 8.210 nan 0.000 0.444 325 T N 3.943 118.478 114.554 -0.032 0.000 2.940 325 T HA 0.200 4.550 4.350 0.000 0.000 0.288 325 T C 0.911 175.263 174.700 -0.580 0.000 1.033 325 T CA -0.649 61.380 62.100 -0.118 0.000 1.033 325 T CB 2.140 70.946 68.868 -0.102 0.000 1.079 325 T HN 0.610 nan 8.240 nan 0.000 0.496 326 K N 0.554 120.455 120.400 -0.833 0.000 2.442 326 K HA -0.086 4.234 4.320 0.000 0.000 0.198 326 K C 0.342 176.664 176.600 -0.463 0.000 1.044 326 K CA 1.409 57.073 56.287 -1.038 0.000 0.948 326 K CB 0.197 32.381 32.500 -0.526 0.000 0.762 326 K HN 0.434 nan 8.250 nan 0.000 0.472 327 D N -0.697 119.517 120.400 -0.309 0.000 2.498 327 D HA 0.041 4.681 4.640 0.000 0.000 0.223 327 D C -0.365 175.817 176.300 -0.198 0.000 1.125 327 D CA 0.142 54.026 54.000 -0.194 0.000 0.835 327 D CB 0.929 41.657 40.800 -0.122 0.000 1.086 327 D HN 0.223 nan 8.370 nan 0.000 0.510 328 E N 0.345 120.403 120.200 -0.238 0.000 2.352 328 E HA 0.315 4.665 4.350 0.000 0.000 0.280 328 E C -1.467 174.944 176.600 -0.314 0.000 0.930 328 E CA -0.327 55.911 56.400 -0.270 0.000 0.765 328 E CB 2.050 31.638 29.700 -0.186 0.000 1.219 328 E HN -0.273 nan 8.360 nan 0.000 0.434 329 T N 2.252 116.498 114.554 -0.513 0.000 2.823 329 T HA 0.546 4.896 4.350 0.000 0.000 0.279 329 T C -0.979 173.545 174.700 -0.294 0.000 0.998 329 T CA -0.446 61.379 62.100 -0.459 0.000 0.994 329 T CB 1.614 70.017 68.868 -0.776 0.000 0.960 329 T HN 0.384 nan 8.240 nan 0.000 0.448 330 T N 3.095 117.587 114.554 -0.103 0.000 2.881 330 T HA 0.583 4.933 4.350 0.000 0.000 0.290 330 T C -0.480 174.248 174.700 0.046 0.000 1.000 330 T CA -0.564 61.524 62.100 -0.020 0.000 0.978 330 T CB 0.930 69.776 68.868 -0.037 0.000 0.997 330 T HN 0.439 nan 8.240 nan 0.000 0.443 331 I N 2.870 123.498 120.570 0.096 0.000 2.390 331 I HA 0.427 4.597 4.170 0.000 0.000 0.283 331 I C -0.636 175.522 176.117 0.068 0.000 1.016 331 I CA -0.946 60.413 61.300 0.098 0.000 1.151 331 I CB 1.473 39.565 38.000 0.153 0.000 1.293 331 I HN 0.268 nan 8.210 nan 0.000 0.458 332 V N 4.996 124.931 119.914 0.035 0.000 2.435 332 V HA 0.662 4.782 4.120 0.000 0.000 0.290 332 V C 0.774 176.876 176.094 0.012 0.000 1.030 332 V CA -0.189 62.121 62.300 0.018 0.000 0.881 332 V CB 1.374 33.197 31.823 0.000 0.000 0.983 332 V HN 1.027 nan 8.190 nan 0.000 0.445 333 G N 3.608 112.416 108.800 0.014 0.000 2.255 333 G HA2 -0.097 3.863 3.960 0.000 0.000 0.239 333 G HA3 -0.097 3.863 3.960 0.000 0.000 0.239 333 G C 0.400 175.303 174.900 0.006 0.000 1.083 333 G CA -0.347 44.757 45.100 0.007 0.000 0.826 333 G HN 1.382 nan 8.290 nan 0.000 0.493 334 G N -0.303 108.509 108.800 0.021 0.000 2.313 334 G HA2 0.418 4.378 3.960 0.000 0.000 0.250 334 G HA3 0.418 4.378 3.960 0.000 0.000 0.250 334 G C 0.621 175.525 174.900 0.006 0.000 1.281 334 G CA -0.071 45.040 45.100 0.018 0.000 0.917 334 G HN 0.486 nan 8.290 nan 0.000 0.501 335 K N 2.377 122.774 120.400 -0.006 0.000 2.576 335 K HA 0.180 4.500 4.320 0.000 0.000 0.209 335 K C 1.349 177.945 176.600 -0.006 0.000 1.049 335 K CA -0.237 56.044 56.287 -0.009 0.000 1.140 335 K CB 0.946 33.433 32.500 -0.022 0.000 0.871 335 K HN 0.540 nan 8.250 nan 0.000 0.479 336 G N 1.167 109.963 108.800 -0.007 0.000 2.572 336 G HA2 0.068 4.028 3.960 0.000 0.000 0.261 336 G HA3 0.068 4.028 3.960 0.000 0.000 0.261 336 G C -0.553 174.342 174.900 -0.008 0.000 1.197 336 G CA -0.586 44.507 45.100 -0.011 0.000 0.870 336 G HN 0.144 nan 8.290 nan 0.000 0.548 337 K N 0.661 121.055 120.400 -0.011 0.000 2.412 337 K HA 0.026 4.346 4.320 0.000 0.000 0.284 337 K C 1.317 177.912 176.600 -0.008 0.000 1.046 337 K CA -0.162 56.119 56.287 -0.009 0.000 0.999 337 K CB 1.376 33.869 32.500 -0.011 0.000 0.941 337 K HN 0.628 nan 8.250 nan 0.000 0.474 338 K N 3.474 123.872 120.400 -0.003 0.000 2.366 338 K HA -0.265 4.055 4.320 0.000 0.000 0.202 338 K C 0.605 177.203 176.600 -0.003 0.000 1.045 338 K CA 1.707 57.994 56.287 -0.000 0.000 0.934 338 K CB 0.209 32.711 32.500 0.002 0.000 0.746 338 K HN 0.564 nan 8.250 nan 0.000 0.470 339 E N 0.449 120.645 120.200 -0.007 0.000 2.021 339 E HA -0.142 4.208 4.350 0.000 0.000 0.189 339 E C 1.736 178.328 176.600 -0.013 0.000 0.980 339 E CA 1.150 57.544 56.400 -0.009 0.000 0.803 339 E CB -0.077 29.616 29.700 -0.011 0.000 0.766 339 E HN 0.353 nan 8.360 nan 0.000 0.449 340 D N 1.093 121.482 120.400 -0.018 0.000 2.158 340 D HA -0.181 4.459 4.640 0.000 0.000 0.197 340 D C 2.069 178.353 176.300 -0.027 0.000 0.995 340 D CA 1.016 55.000 54.000 -0.026 0.000 0.846 340 D CB -0.179 40.602 40.800 -0.033 0.000 0.941 340 D HN 0.201 nan 8.370 nan 0.000 0.456 341 I N 1.240 121.798 120.570 -0.020 0.000 2.090 341 I HA -0.246 3.924 4.170 0.000 0.000 0.236 341 I C 2.292 178.405 176.117 -0.006 0.000 1.064 341 I CA 1.221 62.512 61.300 -0.014 0.000 1.324 341 I CB -0.308 37.691 38.000 -0.000 0.000 1.044 341 I HN -0.079 nan 8.210 nan 0.000 0.399 342 E N 0.893 121.091 120.200 -0.002 0.000 2.267 342 E HA -0.221 4.129 4.350 0.000 0.000 0.197 342 E C 2.180 178.778 176.600 -0.004 0.000 0.998 342 E CA 1.030 57.430 56.400 0.000 0.000 0.830 342 E CB -0.180 29.519 29.700 -0.000 0.000 0.751 342 E HN 0.535 nan 8.360 nan 0.000 0.491 343 A N 1.681 124.494 122.820 -0.010 0.000 1.858 343 A HA -0.195 4.125 4.320 0.000 0.000 0.216 343 A C 2.043 179.619 177.584 -0.014 0.000 1.190 343 A CA 1.158 53.187 52.037 -0.014 0.000 0.617 343 A CB -0.179 18.809 19.000 -0.020 0.000 0.827 343 A HN 0.027 nan 8.150 nan 0.000 0.443 344 R N 0.031 120.520 120.500 -0.018 0.000 2.066 344 R HA -0.014 4.326 4.340 0.000 0.000 0.232 344 R C 2.028 178.326 176.300 -0.002 0.000 1.131 344 R CA 1.420 57.510 56.100 -0.017 0.000 0.955 344 R CB -1.353 28.929 30.300 -0.031 0.000 0.851 344 R HN 0.651 nan 8.270 nan 0.000 0.432 345 I N 1.760 122.333 120.570 0.005 0.000 2.145 345 I HA -0.362 3.808 4.170 0.000 0.000 0.244 345 I C 1.895 178.016 176.117 0.008 0.000 1.075 345 I CA 1.550 62.858 61.300 0.014 0.000 1.332 345 I CB -0.440 37.569 38.000 0.016 0.000 1.033 345 I HN 0.197 nan 8.210 nan 0.000 0.410 346 N N 0.958 119.660 118.700 0.003 0.000 2.173 346 N HA -0.079 4.661 4.740 0.000 0.000 0.184 346 N C 1.959 177.469 175.510 -0.001 0.000 1.025 346 N CA 1.603 54.654 53.050 0.001 0.000 0.852 346 N CB -0.696 37.790 38.487 -0.002 0.000 0.998 346 N HN 0.412 nan 8.380 nan 0.000 0.427 347 G N 1.307 110.105 108.800 -0.003 0.000 2.501 347 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 347 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 347 G C 1.550 176.449 174.900 -0.002 0.000 1.114 347 G CA 0.139 45.236 45.100 -0.004 0.000 0.757 347 G HN 0.280 nan 8.290 nan 0.000 0.559 348 I N -0.545 120.026 120.570 0.001 0.000 2.480 348 I HA 0.018 4.188 4.170 0.000 0.000 0.251 348 I C 2.610 178.729 176.117 0.003 0.000 1.124 348 I CA 0.754 62.056 61.300 0.004 0.000 1.444 348 I CB 0.056 38.062 38.000 0.011 0.000 1.098 348 I HN 0.088 nan 8.210 nan 0.000 0.428 349 K N 0.616 121.018 120.400 0.003 0.000 2.097 349 K HA -0.156 4.164 4.320 0.000 0.000 0.205 349 K C 2.016 178.617 176.600 0.001 0.000 1.050 349 K CA 1.144 57.432 56.287 0.002 0.000 0.938 349 K CB -0.040 32.461 32.500 0.003 0.000 0.718 349 K HN 0.280 nan 8.250 nan 0.000 0.442 350 K N 1.172 121.573 120.400 0.001 0.000 2.026 350 K HA -0.193 4.127 4.320 0.000 0.000 0.208 350 K C 2.124 178.724 176.600 0.001 0.000 1.048 350 K CA 1.417 57.704 56.287 0.001 0.000 0.929 350 K CB -0.039 32.460 32.500 -0.000 0.000 0.713 350 K HN 0.218 nan 8.250 nan 0.000 0.439 351 E N 0.896 121.096 120.200 0.001 0.000 2.347 351 E HA -0.153 4.197 4.350 0.000 0.000 0.196 351 E C 1.742 178.344 176.600 0.002 0.000 1.008 351 E CA 0.263 56.664 56.400 0.002 0.000 0.852 351 E CB 0.161 29.862 29.700 0.002 0.000 0.783 351 E HN 0.076 nan 8.360 nan 0.000 0.505 352 L N 1.080 122.303 121.223 0.001 0.000 2.240 352 L HA -0.030 4.310 4.340 0.000 0.000 0.211 352 L C 1.537 178.407 176.870 0.001 0.000 1.106 352 L CA 1.574 56.414 54.840 -0.001 0.000 0.793 352 L CB 0.022 42.080 42.059 -0.002 0.000 0.927 352 L HN 0.085 nan 8.230 nan 0.000 0.446 353 E N -1.859 118.342 120.200 0.002 0.000 2.230 353 E HA -0.063 4.287 4.350 0.000 0.000 0.192 353 E C 1.583 178.185 176.600 0.005 0.000 0.987 353 E CA 1.149 57.551 56.400 0.003 0.000 0.841 353 E CB 0.071 29.773 29.700 0.003 0.000 0.783 353 E HN 0.392 nan 8.360 nan 0.000 0.481 354 T N 0.564 115.122 114.554 0.005 0.000 3.067 354 T HA 0.007 4.357 4.350 0.000 0.000 0.261 354 T C 0.800 175.506 174.700 0.009 0.000 1.110 354 T CA 0.416 62.520 62.100 0.007 0.000 1.113 354 T CB 0.127 68.999 68.868 0.007 0.000 0.917 354 T HN 0.033 nan 8.240 nan 0.000 0.499 355 T N 3.090 117.649 114.554 0.009 0.000 2.918 355 T HA 0.135 4.485 4.350 0.000 0.000 0.302 355 T C 0.867 175.576 174.700 0.014 0.000 1.045 355 T CA -0.346 61.761 62.100 0.012 0.000 1.114 355 T CB 0.744 69.616 68.868 0.007 0.000 0.965 355 T HN 0.414 nan 8.240 nan 0.000 0.540 356 D N -0.155 120.257 120.400 0.020 0.000 2.403 356 D HA -0.005 4.636 4.640 0.000 0.000 0.280 356 D C 0.627 176.946 176.300 0.031 0.000 1.091 356 D CA -0.108 53.905 54.000 0.022 0.000 0.884 356 D CB -0.117 40.695 40.800 0.021 0.000 1.427 356 D HN 0.506 nan 8.370 nan 0.000 0.504 357 S N 0.976 116.702 115.700 0.042 0.000 2.455 357 S HA 0.164 4.634 4.470 0.000 0.000 0.278 357 S C 0.925 175.567 174.600 0.069 0.000 1.216 357 S CA -0.511 57.727 58.200 0.064 0.000 1.055 357 S CB 1.745 64.998 63.200 0.089 0.000 0.939 357 S HN 0.055 nan 8.310 nan 0.000 0.494 358 E N 1.581 121.823 120.200 0.070 0.000 2.147 358 E HA -0.259 4.091 4.350 0.000 0.000 0.199 358 E C 1.138 177.786 176.600 0.081 0.000 1.005 358 E CA 1.757 58.195 56.400 0.064 0.000 0.810 358 E CB -0.348 29.390 29.700 0.065 0.000 0.736 358 E HN 0.929 nan 8.360 nan 0.000 0.460 359 Y N 1.151 121.460 120.300 0.014 0.000 2.145 359 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 359 Y C 2.312 178.226 175.900 0.023 0.000 1.145 359 Y CA 1.384 59.494 58.100 0.018 0.000 1.148 359 Y CB -0.576 37.894 38.460 0.017 0.000 0.981 359 Y HN -0.008 nan 8.280 nan 0.000 0.507 360 A N 0.627 123.408 122.820 -0.065 0.000 1.908 360 A HA -0.224 4.096 4.320 0.000 0.000 0.218 360 A C 2.318 179.817 177.584 -0.142 0.000 1.181 360 A CA 1.923 53.884 52.037 -0.127 0.000 0.627 360 A CB -0.676 18.329 19.000 0.008 0.000 0.818 360 A HN 0.556 nan 8.150 nan 0.000 0.445 361 R N -0.379 120.073 120.500 -0.081 0.000 2.080 361 R HA -0.163 4.177 4.340 0.000 0.000 0.236 361 R C 2.178 178.425 176.300 -0.087 0.000 1.137 361 R CA 1.758 57.822 56.100 -0.060 0.000 0.943 361 R CB -0.448 29.837 30.300 -0.024 0.000 0.846 361 R HN 0.679 nan 8.270 nan 0.000 0.431 362 E N 0.727 120.858 120.200 -0.114 0.000 2.171 362 E HA -0.248 4.103 4.350 0.000 0.000 0.197 362 E C 1.952 178.468 176.600 -0.140 0.000 0.997 362 E CA 1.681 58.015 56.400 -0.110 0.000 0.810 362 E CB -0.031 29.608 29.700 -0.101 0.000 0.738 362 E HN 0.469 nan 8.360 nan 0.000 0.467 363 K N 0.383 120.643 120.400 -0.233 0.000 2.116 363 K HA -0.072 4.249 4.320 0.000 0.000 0.203 363 K C 2.012 178.556 176.600 -0.092 0.000 1.052 363 K CA 0.719 56.892 56.287 -0.190 0.000 0.952 363 K CB -0.163 32.160 32.500 -0.295 0.000 0.729 363 K HN -0.027 nan 8.250 nan 0.000 0.446 364 L N 1.903 123.078 121.223 -0.080 0.000 2.131 364 L HA -0.124 4.216 4.340 0.000 0.000 0.210 364 L C 2.609 179.466 176.870 -0.021 0.000 1.092 364 L CA 1.410 56.230 54.840 -0.033 0.000 0.759 364 L CB -0.491 41.552 42.059 -0.026 0.000 0.903 364 L HN 0.206 nan 8.230 nan 0.000 0.435 365 Q N 0.146 119.924 119.800 -0.036 0.000 2.077 365 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 365 Q C 2.107 178.097 176.000 -0.018 0.000 0.989 365 Q CA 2.114 57.903 55.803 -0.023 0.000 0.853 365 Q CB -0.418 28.302 28.738 -0.030 0.000 0.907 365 Q HN 0.767 nan 8.270 nan 0.000 0.418 366 E N 0.178 120.360 120.200 -0.030 0.000 2.106 366 E HA -0.141 4.209 4.350 0.000 0.000 0.192 366 E C 2.060 178.646 176.600 -0.024 0.000 0.984 366 E CA 0.652 57.033 56.400 -0.032 0.000 0.806 366 E CB -0.296 29.378 29.700 -0.044 0.000 0.750 366 E HN 0.203 nan 8.360 nan 0.000 0.458 367 R N 0.210 120.715 120.500 0.008 0.000 2.081 367 R HA -0.092 4.248 4.340 0.000 0.000 0.235 367 R C 2.492 178.844 176.300 0.087 0.000 1.131 367 R CA 1.234 57.382 56.100 0.081 0.000 0.960 367 R CB -0.434 29.931 30.300 0.108 0.000 0.856 367 R HN 0.189 nan 8.270 nan 0.000 0.436 368 L N 0.697 121.947 121.223 0.046 0.000 2.042 368 L HA -0.119 4.221 4.340 0.000 0.000 0.210 368 L C 2.117 179.010 176.870 0.038 0.000 1.076 368 L CA 2.075 56.939 54.840 0.039 0.000 0.749 368 L CB -0.616 41.455 42.059 0.019 0.000 0.893 368 L HN 0.130 nan 8.230 nan 0.000 0.432 369 A N -1.263 121.569 122.820 0.021 0.000 2.067 369 A HA -0.117 4.203 4.320 0.000 0.000 0.217 369 A C 2.251 179.845 177.584 0.017 0.000 1.156 369 A CA 1.301 53.347 52.037 0.016 0.000 0.683 369 A CB -0.368 18.632 19.000 -0.000 0.000 0.808 369 A HN 0.511 nan 8.150 nan 0.000 0.455 370 K N -0.268 120.137 120.400 0.008 0.000 2.007 370 K HA 0.060 4.380 4.320 0.000 0.000 0.206 370 K C 1.800 178.459 176.600 0.098 0.000 1.047 370 K CA 1.198 57.479 56.287 -0.011 0.000 0.937 370 K CB -0.348 32.044 32.500 -0.181 0.000 0.718 370 K HN 0.413 nan 8.250 nan 0.000 0.438 371 L N 1.275 122.595 121.223 0.162 0.000 1.976 371 L HA -0.095 4.245 4.340 0.000 0.000 0.209 371 L C 1.412 178.340 176.870 0.096 0.000 1.071 371 L CA 0.567 55.500 54.840 0.156 0.000 0.746 371 L CB -0.585 41.551 42.059 0.129 0.000 0.890 371 L HN 0.123 nan 8.230 nan 0.000 0.432 372 A N -0.614 122.250 122.820 0.073 0.000 2.386 372 A HA 0.404 4.725 4.320 0.000 0.000 0.246 372 A C 1.417 179.043 177.584 0.070 0.000 1.089 372 A CA 0.390 52.462 52.037 0.059 0.000 0.790 372 A CB -0.073 18.953 19.000 0.043 0.000 1.042 372 A HN 0.586 nan 8.150 nan 0.000 0.497 373 G N -0.257 108.592 108.800 0.081 0.000 2.562 373 G HA2 0.044 4.004 3.960 0.000 0.000 0.241 373 G HA3 0.044 4.004 3.960 0.000 0.000 0.241 373 G C 1.836 176.829 174.900 0.155 0.000 1.120 373 G CA 1.338 46.511 45.100 0.123 0.000 0.673 373 G HN 3.006 nan 8.290 nan 0.000 0.519 374 G N -1.708 107.156 108.800 0.107 0.000 2.523 374 G HA2 0.063 4.023 3.960 0.000 0.000 0.271 374 G HA3 0.063 4.023 3.960 0.000 0.000 0.271 374 G C 0.112 175.043 174.900 0.052 0.000 1.146 374 G CA 1.091 46.249 45.100 0.097 0.000 0.961 374 G HN 1.762 nan 8.290 nan 0.000 0.549 375 V N 1.435 121.361 119.914 0.019 0.000 2.454 375 V HA 0.657 4.777 4.120 0.000 0.000 0.267 375 V C 0.697 176.689 176.094 -0.171 0.000 0.993 375 V CA 0.055 62.323 62.300 -0.052 0.000 0.836 375 V CB 0.699 32.511 31.823 -0.018 0.000 1.055 375 V HN 1.979 nan 8.190 nan 0.000 0.452 376 A N 4.575 127.201 122.820 -0.323 0.000 2.537 376 A HA 0.501 4.822 4.320 0.000 0.000 0.260 376 A C -0.068 177.295 177.584 -0.369 0.000 1.082 376 A CA 0.368 52.014 52.037 -0.651 0.000 0.765 376 A CB 0.105 18.675 19.000 -0.716 0.000 1.019 376 A HN 0.631 nan 8.150 nan 0.000 0.507 377 V N 4.408 124.130 119.914 -0.319 0.000 2.581 377 V HA 0.377 4.498 4.120 0.000 0.000 0.303 377 V C 0.115 176.122 176.094 -0.145 0.000 1.041 377 V CA -0.353 61.846 62.300 -0.169 0.000 0.907 377 V CB 1.823 33.588 31.823 -0.097 0.000 0.994 377 V HN 0.719 nan 8.190 nan 0.000 0.442 378 I N 5.071 125.584 120.570 -0.095 0.000 2.503 378 I HA 0.362 4.532 4.170 0.000 0.000 0.277 378 I C 0.139 176.243 176.117 -0.021 0.000 1.078 378 I CA -0.623 60.633 61.300 -0.073 0.000 1.184 378 I CB 0.561 38.508 38.000 -0.088 0.000 1.353 378 I HN 0.466 nan 8.210 nan 0.000 0.490 379 R N 4.038 124.530 120.500 -0.013 0.000 2.446 379 R HA 0.164 4.504 4.340 0.000 0.000 0.314 379 R C -0.461 175.865 176.300 0.042 0.000 1.003 379 R CA -0.137 55.971 56.100 0.014 0.000 1.018 379 R CB 0.656 30.962 30.300 0.011 0.000 0.945 379 R HN 0.242 nan 8.270 nan 0.000 0.419 380 V N 3.180 123.142 119.914 0.080 0.000 2.406 380 V HA 0.290 4.410 4.120 0.000 0.000 0.272 380 V C 1.065 177.223 176.094 0.107 0.000 1.043 380 V CA -0.581 61.807 62.300 0.148 0.000 0.915 380 V CB 1.443 33.390 31.823 0.206 0.000 0.988 380 V HN 0.839 nan 8.190 nan 0.000 0.466 381 G N 3.315 112.184 108.800 0.115 0.000 2.356 381 G HA2 0.713 4.674 3.960 0.000 0.000 0.298 381 G HA3 0.713 4.674 3.960 0.000 0.000 0.298 381 G C -0.175 174.768 174.900 0.072 0.000 1.145 381 G CA 0.411 45.556 45.100 0.076 0.000 0.850 381 G HN 1.081 nan 8.290 nan 0.000 0.487 382 A N 0.929 123.773 122.820 0.040 0.000 3.005 382 A HA 0.937 5.257 4.320 0.000 0.000 0.282 382 A C 0.541 178.134 177.584 0.015 0.000 1.218 382 A CA 0.356 52.406 52.037 0.022 0.000 0.703 382 A CB 0.711 19.714 19.000 0.005 0.000 1.387 382 A HN 1.813 nan 8.150 nan 0.000 0.592 383 A N -1.927 120.897 122.820 0.005 0.000 2.167 383 A HA 0.531 4.851 4.320 0.000 0.000 0.184 383 A C 0.560 178.143 177.584 -0.001 0.000 1.675 383 A CA 1.310 53.350 52.037 0.004 0.000 1.215 383 A CB 0.041 19.044 19.000 0.004 0.000 1.427 383 A HN 0.823 nan 8.150 nan 0.000 0.457 384 T N -0.807 113.743 114.554 -0.006 0.000 2.924 384 T HA 0.350 4.700 4.350 0.000 0.000 0.291 384 T C 0.616 175.308 174.700 -0.013 0.000 1.045 384 T CA -0.215 61.879 62.100 -0.010 0.000 1.015 384 T CB 2.255 71.115 68.868 -0.013 0.000 1.103 384 T HN 0.301 nan 8.240 nan 0.000 0.496 385 E N 0.564 120.756 120.200 -0.013 0.000 2.268 385 E HA -0.117 4.233 4.350 0.000 0.000 0.195 385 E C 1.323 177.910 176.600 -0.022 0.000 0.995 385 E CA 1.158 57.549 56.400 -0.015 0.000 0.836 385 E CB 0.135 29.826 29.700 -0.013 0.000 0.763 385 E HN 0.643 nan 8.360 nan 0.000 0.491 386 T N 0.418 114.957 114.554 -0.024 0.000 2.706 386 T HA -0.166 4.185 4.350 0.000 0.000 0.255 386 T C 1.672 176.348 174.700 -0.040 0.000 1.048 386 T CA 1.176 63.257 62.100 -0.032 0.000 1.153 386 T CB -0.384 68.467 68.868 -0.029 0.000 0.865 386 T HN 0.284 nan 8.240 nan 0.000 0.414 387 E N 0.545 120.723 120.200 -0.036 0.000 2.187 387 E HA -0.212 4.138 4.350 0.000 0.000 0.199 387 E C 2.069 178.632 176.600 -0.061 0.000 1.004 387 E CA 0.948 57.321 56.400 -0.046 0.000 0.813 387 E CB -0.175 29.506 29.700 -0.031 0.000 0.736 387 E HN 0.269 nan 8.360 nan 0.000 0.468 388 L N 1.209 122.405 121.223 -0.044 0.000 2.007 388 L HA -0.129 4.211 4.340 0.000 0.000 0.205 388 L C 2.122 178.958 176.870 -0.056 0.000 1.073 388 L CA 1.866 56.680 54.840 -0.043 0.000 0.744 388 L CB -0.323 41.725 42.059 -0.018 0.000 0.898 388 L HN -0.054 nan 8.230 nan 0.000 0.435 389 K N -0.548 119.826 120.400 -0.043 0.000 2.127 389 K HA -0.264 4.056 4.320 0.000 0.000 0.208 389 K C 2.086 178.657 176.600 -0.049 0.000 1.047 389 K CA 1.763 58.026 56.287 -0.039 0.000 0.927 389 K CB -0.290 32.183 32.500 -0.045 0.000 0.716 389 K HN 0.469 nan 8.250 nan 0.000 0.450 390 E N 1.527 121.681 120.200 -0.078 0.000 2.028 390 E HA -0.168 4.182 4.350 0.000 0.000 0.190 390 E C 1.794 178.285 176.600 -0.181 0.000 0.984 390 E CA 1.278 57.621 56.400 -0.095 0.000 0.800 390 E CB 0.160 29.802 29.700 -0.097 0.000 0.758 390 E HN 0.221 nan 8.360 nan 0.000 0.448 391 K N 0.651 120.870 120.400 -0.302 0.000 2.057 391 K HA -0.198 4.122 4.320 0.000 0.000 0.207 391 K C 2.250 178.484 176.600 -0.609 0.000 1.049 391 K CA 1.451 57.310 56.287 -0.713 0.000 0.931 391 K CB -0.185 31.930 32.500 -0.641 0.000 0.714 391 K HN -0.095 nan 8.250 nan 0.000 0.440 392 K N 1.127 121.395 120.400 -0.220 0.000 2.001 392 K HA -0.257 4.063 4.320 0.000 0.000 0.214 392 K C 2.016 178.607 176.600 -0.014 0.000 1.050 392 K CA 2.066 58.323 56.287 -0.049 0.000 0.934 392 K CB -0.670 31.830 32.500 -0.000 0.000 0.718 392 K HN 0.209 nan 8.250 nan 0.000 0.443 393 H N -0.101 118.907 119.070 -0.104 0.000 2.267 393 H HA -0.026 4.530 4.556 0.000 0.000 0.297 393 H C 2.226 177.513 175.328 -0.069 0.000 1.080 393 H CA 2.546 58.552 56.048 -0.069 0.000 1.278 393 H CB -0.159 29.560 29.762 -0.071 0.000 1.365 393 H HN 0.273 nan 8.280 nan 0.000 0.489 394 R N -0.474 119.973 120.500 -0.088 0.000 2.115 394 R HA -0.194 4.146 4.340 0.000 0.000 0.239 394 R C 2.415 178.708 176.300 -0.011 0.000 1.133 394 R CA 2.386 58.414 56.100 -0.120 0.000 0.935 394 R CB -0.629 29.545 30.300 -0.209 0.000 0.853 394 R HN 0.415 nan 8.270 nan 0.000 0.433 395 F N 0.129 120.053 119.950 -0.044 0.000 2.134 395 F HA -0.206 4.321 4.527 0.000 0.000 0.299 395 F C 2.629 178.385 175.800 -0.075 0.000 1.097 395 F CA 1.002 58.973 58.000 -0.049 0.000 1.264 395 F CB -0.236 38.745 39.000 -0.032 0.000 1.001 395 F HN 0.329 nan 8.300 nan 0.000 0.479 396 E N 0.711 120.964 120.200 0.088 0.000 2.077 396 E HA -0.229 4.121 4.350 0.000 0.000 0.193 396 E C 1.683 178.243 176.600 -0.067 0.000 0.989 396 E CA 1.588 57.983 56.400 -0.007 0.000 0.800 396 E CB -0.009 29.663 29.700 -0.046 0.000 0.746 396 E HN 0.305 nan 8.360 nan 0.000 0.452 397 D N 0.148 120.459 120.400 -0.147 0.000 2.097 397 D HA -0.154 4.487 4.640 0.000 0.000 0.195 397 D C 1.901 178.165 176.300 -0.060 0.000 0.989 397 D CA 1.309 55.220 54.000 -0.148 0.000 0.827 397 D CB -0.440 40.224 40.800 -0.226 0.000 0.966 397 D HN 0.272 nan 8.370 nan 0.000 0.456 398 A N 1.112 123.923 122.820 -0.015 0.000 1.927 398 A HA -0.219 4.101 4.320 0.000 0.000 0.220 398 A C 2.172 179.753 177.584 -0.005 0.000 1.185 398 A CA 1.455 53.500 52.037 0.014 0.000 0.639 398 A CB -0.807 18.238 19.000 0.075 0.000 0.820 398 A HN 0.257 nan 8.150 nan 0.000 0.451 399 L N 0.656 121.875 121.223 -0.007 0.000 1.976 399 L HA -0.180 4.160 4.340 0.000 0.000 0.209 399 L C 1.997 178.849 176.870 -0.030 0.000 1.071 399 L CA 2.497 57.323 54.840 -0.024 0.000 0.746 399 L CB -0.980 41.064 42.059 -0.026 0.000 0.890 399 L HN 0.416 nan 8.230 nan 0.000 0.432 400 N N 0.345 119.023 118.700 -0.036 0.000 2.094 400 N HA -0.233 4.507 4.740 0.000 0.000 0.191 400 N C 1.775 177.267 175.510 -0.031 0.000 1.023 400 N CA 1.699 54.727 53.050 -0.037 0.000 0.857 400 N CB -0.549 37.911 38.487 -0.045 0.000 1.013 400 N HN 0.567 nan 8.380 nan 0.000 0.426 401 A N 1.295 124.097 122.820 -0.030 0.000 1.834 401 A HA -0.179 4.141 4.320 0.000 0.000 0.216 401 A C 2.466 180.038 177.584 -0.020 0.000 1.203 401 A CA 2.586 54.609 52.037 -0.024 0.000 0.621 401 A CB -1.398 17.589 19.000 -0.022 0.000 0.841 401 A HN 0.355 nan 8.150 nan 0.000 0.446 402 T N 0.167 114.710 114.554 -0.019 0.000 2.653 402 T HA -0.221 4.129 4.350 0.000 0.000 0.268 402 T C 1.982 176.671 174.700 -0.018 0.000 1.035 402 T CA 1.700 63.789 62.100 -0.018 0.000 1.154 402 T CB -0.377 68.479 68.868 -0.020 0.000 0.862 402 T HN 0.498 nan 8.240 nan 0.000 0.441 403 R N 1.146 121.634 120.500 -0.021 0.000 2.081 403 R HA 0.020 4.360 4.340 0.000 0.000 0.235 403 R C 2.898 179.189 176.300 -0.016 0.000 1.131 403 R CA 1.405 57.493 56.100 -0.020 0.000 0.960 403 R CB -0.652 29.633 30.300 -0.025 0.000 0.856 403 R HN 0.436 nan 8.270 nan 0.000 0.436 404 A N 1.535 124.345 122.820 -0.016 0.000 1.898 404 A HA -0.051 4.269 4.320 0.000 0.000 0.216 404 A C 2.449 180.027 177.584 -0.010 0.000 1.181 404 A CA 1.496 53.525 52.037 -0.013 0.000 0.620 404 A CB -0.579 18.413 19.000 -0.014 0.000 0.819 404 A HN 0.377 nan 8.150 nan 0.000 0.442 405 A N -0.454 122.359 122.820 -0.011 0.000 1.948 405 A HA -0.095 4.225 4.320 0.000 0.000 0.220 405 A C 2.176 179.756 177.584 -0.006 0.000 1.177 405 A CA 2.039 54.071 52.037 -0.009 0.000 0.636 405 A CB -0.898 18.096 19.000 -0.010 0.000 0.815 405 A HN 0.452 nan 8.150 nan 0.000 0.449 406 V N -0.137 119.773 119.914 -0.007 0.000 2.548 406 V HA -0.205 3.915 4.120 0.000 0.000 0.249 406 V C 2.300 178.392 176.094 -0.003 0.000 1.055 406 V CA 1.949 64.246 62.300 -0.005 0.000 1.065 406 V CB -0.762 31.058 31.823 -0.006 0.000 0.681 406 V HN 0.637 nan 8.190 nan 0.000 0.462 407 E N 0.307 120.505 120.200 -0.004 0.000 2.047 407 E HA -0.187 4.163 4.350 0.000 0.000 0.191 407 E C 1.450 178.051 176.600 0.000 0.000 0.987 407 E CA 1.421 57.820 56.400 -0.002 0.000 0.799 407 E CB -0.001 29.698 29.700 -0.002 0.000 0.752 407 E HN 0.648 nan 8.360 nan 0.000 0.449 408 E N -0.720 119.479 120.200 -0.000 0.000 2.759 408 E HA 0.229 4.579 4.350 0.000 0.000 0.220 408 E C 0.039 176.639 176.600 0.001 0.000 0.974 408 E CA 0.066 56.467 56.400 0.001 0.000 1.148 408 E CB 1.561 31.262 29.700 0.001 0.000 1.059 408 E HN 0.248 nan 8.360 nan 0.000 0.493 409 G N 2.031 110.831 108.800 -0.000 0.000 2.741 409 G HA2 -0.252 3.708 3.960 0.000 0.000 0.222 409 G HA3 -0.252 3.708 3.960 0.000 0.000 0.222 409 G C -0.235 174.664 174.900 -0.001 0.000 1.364 409 G CA -0.227 44.873 45.100 -0.000 0.000 0.866 409 G HN 0.263 nan 8.290 nan 0.000 0.555 410 I N -2.260 118.309 120.570 -0.001 0.000 2.740 410 I HA 0.908 5.078 4.170 0.000 0.000 0.303 410 I C 0.418 176.535 176.117 -0.000 0.000 1.044 410 I CA -1.287 60.012 61.300 -0.002 0.000 1.064 410 I CB 2.084 40.082 38.000 -0.004 0.000 1.249 410 I HN 1.241 nan 8.210 nan 0.000 0.433 411 V N 0.365 120.278 119.914 -0.001 0.000 3.102 411 V HA 0.712 4.832 4.120 0.000 0.000 0.312 411 V C -2.858 173.235 176.094 -0.003 0.000 1.135 411 V CA -2.653 59.648 62.300 0.001 0.000 1.022 411 V CB 1.270 33.094 31.823 0.003 0.000 1.056 411 V HN 0.633 nan 8.190 nan 0.000 0.436 412 P HA 0.286 nan 4.420 nan 0.000 0.268 412 P C 0.354 177.644 177.300 -0.016 0.000 1.204 412 P CA 0.869 63.965 63.100 -0.007 0.000 0.768 412 P CB 0.546 32.248 31.700 0.003 0.000 0.842 413 G N 1.790 110.572 108.800 -0.030 0.000 2.531 413 G HA2 0.422 4.383 3.960 0.000 0.000 0.253 413 G HA3 0.422 4.383 3.960 0.000 0.000 0.253 413 G C 0.640 175.511 174.900 -0.048 0.000 1.439 413 G CA -0.362 44.716 45.100 -0.037 0.000 1.056 413 G HN 0.774 nan 8.290 nan 0.000 0.555 414 G N -1.933 106.834 108.800 -0.056 0.000 2.283 414 G HA2 0.200 4.161 3.960 0.000 0.000 0.280 414 G HA3 0.200 4.161 3.960 0.000 0.000 0.280 414 G C 1.566 176.443 174.900 -0.037 0.000 1.029 414 G CA 1.243 46.304 45.100 -0.065 0.000 0.840 414 G HN 2.453 nan 8.290 nan 0.000 0.505 415 G N -2.556 106.230 108.800 -0.023 0.000 2.284 415 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 415 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 415 G C 1.605 176.504 174.900 -0.001 0.000 0.997 415 G CA 1.388 46.482 45.100 -0.009 0.000 0.621 415 G HN 1.512 nan 8.290 nan 0.000 0.534 416 V N 0.919 120.829 119.914 -0.006 0.000 2.317 416 V HA -0.282 3.838 4.120 0.000 0.000 0.251 416 V C 2.966 179.071 176.094 0.018 0.000 1.065 416 V CA 3.248 65.552 62.300 0.008 0.000 1.049 416 V CB -1.152 30.668 31.823 -0.004 0.000 0.651 416 V HN 0.587 nan 8.190 nan 0.000 0.450 417 T N 0.070 114.631 114.554 0.011 0.000 2.746 417 T HA -0.131 4.219 4.350 0.000 0.000 0.267 417 T C 1.876 176.586 174.700 0.016 0.000 1.039 417 T CA 1.535 63.644 62.100 0.014 0.000 1.142 417 T CB -0.311 68.562 68.868 0.008 0.000 0.866 417 T HN 0.322 nan 8.240 nan 0.000 0.444 418 L N 0.384 121.615 121.223 0.012 0.000 2.131 418 L HA -0.054 4.286 4.340 0.000 0.000 0.210 418 L C 2.409 179.290 176.870 0.018 0.000 1.092 418 L CA 0.986 55.833 54.840 0.013 0.000 0.759 418 L CB -0.527 41.538 42.059 0.009 0.000 0.903 418 L HN 0.282 nan 8.230 nan 0.000 0.435 419 L N -0.883 120.354 121.223 0.023 0.000 2.027 419 L HA -0.164 4.176 4.340 0.000 0.000 0.206 419 L C 2.644 179.535 176.870 0.035 0.000 1.074 419 L CA 0.853 55.712 54.840 0.031 0.000 0.745 419 L CB -0.554 41.529 42.059 0.041 0.000 0.898 419 L HN 0.229 nan 8.230 nan 0.000 0.433 420 R N 0.371 120.893 120.500 0.037 0.000 2.293 420 R HA -0.056 4.284 4.340 0.000 0.000 0.219 420 R C 2.022 178.339 176.300 0.028 0.000 1.091 420 R CA 1.060 57.183 56.100 0.038 0.000 1.004 420 R CB -0.831 29.493 30.300 0.040 0.000 0.865 420 R HN 0.353 nan 8.270 nan 0.000 0.469 421 A N 0.856 123.690 122.820 0.023 0.000 2.016 421 A HA 0.012 4.332 4.320 0.000 0.000 0.217 421 A C 2.178 179.773 177.584 0.018 0.000 1.162 421 A CA 0.351 52.399 52.037 0.019 0.000 0.662 421 A CB -0.256 18.753 19.000 0.015 0.000 0.812 421 A HN 0.154 nan 8.150 nan 0.000 0.450 422 I N 0.815 121.397 120.570 0.020 0.000 2.151 422 I HA -0.345 3.825 4.170 0.000 0.000 0.243 422 I C 2.724 178.852 176.117 0.018 0.000 1.080 422 I CA 1.758 63.069 61.300 0.019 0.000 1.339 422 I CB -0.549 37.464 38.000 0.022 0.000 1.039 422 I HN 0.347 nan 8.210 nan 0.000 0.409 423 S N 1.342 117.054 115.700 0.020 0.000 2.380 423 S HA -0.281 4.190 4.470 0.000 0.000 0.229 423 S C 2.254 176.862 174.600 0.014 0.000 1.043 423 S CA 1.405 59.616 58.200 0.018 0.000 1.038 423 S CB -0.794 62.417 63.200 0.020 0.000 0.872 423 S HN 0.572 nan 8.310 nan 0.000 0.456 424 A N 1.442 124.271 122.820 0.014 0.000 1.933 424 A HA 0.000 4.320 4.320 0.000 0.000 0.218 424 A C 2.408 179.998 177.584 0.011 0.000 1.175 424 A CA 1.656 53.701 52.037 0.012 0.000 0.628 424 A CB -0.956 18.051 19.000 0.012 0.000 0.814 424 A HN 0.405 nan 8.150 nan 0.000 0.444 425 V N 0.202 120.123 119.914 0.011 0.000 2.358 425 V HA -0.200 3.920 4.120 0.000 0.000 0.246 425 V C 2.425 178.524 176.094 0.009 0.000 1.047 425 V CA 1.860 64.166 62.300 0.010 0.000 1.035 425 V CB -0.856 30.973 31.823 0.010 0.000 0.658 425 V HN 0.505 nan 8.190 nan 0.000 0.452 426 E N 0.238 120.444 120.200 0.010 0.000 2.038 426 E HA -0.231 4.119 4.350 0.000 0.000 0.195 426 E C 2.300 178.905 176.600 0.008 0.000 1.000 426 E CA 1.357 57.763 56.400 0.010 0.000 0.803 426 E CB -0.320 29.386 29.700 0.011 0.000 0.750 426 E HN 0.594 nan 8.360 nan 0.000 0.448 427 E N 0.752 120.957 120.200 0.008 0.000 2.130 427 E HA -0.196 4.154 4.350 0.000 0.000 0.196 427 E C 2.235 178.839 176.600 0.007 0.000 0.998 427 E CA 0.583 56.987 56.400 0.007 0.000 0.806 427 E CB -0.379 29.325 29.700 0.008 0.000 0.738 427 E HN 0.149 nan 8.360 nan 0.000 0.459 428 L N 1.076 122.304 121.223 0.007 0.000 1.994 428 L HA -0.131 4.209 4.340 0.000 0.000 0.208 428 L C 2.272 179.145 176.870 0.006 0.000 1.071 428 L CA 1.461 56.305 54.840 0.006 0.000 0.745 428 L CB -0.665 41.398 42.059 0.007 0.000 0.892 428 L HN 0.039 nan 8.230 nan 0.000 0.431 429 I N -0.164 120.410 120.570 0.006 0.000 2.145 429 I HA -0.395 3.776 4.170 0.000 0.000 0.244 429 I C 2.361 178.481 176.117 0.005 0.000 1.075 429 I CA 1.792 63.095 61.300 0.006 0.000 1.332 429 I CB -0.577 37.427 38.000 0.006 0.000 1.033 429 I HN 0.304 nan 8.210 nan 0.000 0.410 430 K N 0.852 121.255 120.400 0.005 0.000 2.360 430 K HA -0.173 4.147 4.320 0.000 0.000 0.201 430 K C 1.518 178.121 176.600 0.004 0.000 1.046 430 K CA 1.150 57.440 56.287 0.005 0.000 0.940 430 K CB -0.107 32.396 32.500 0.005 0.000 0.748 430 K HN 0.418 nan 8.250 nan 0.000 0.465 431 K N -0.002 120.400 120.400 0.004 0.000 2.358 431 K HA 0.203 4.523 4.320 0.000 0.000 0.200 431 K C 0.111 176.714 176.600 0.004 0.000 1.030 431 K CA -0.049 56.240 56.287 0.004 0.000 1.097 431 K CB 0.543 33.045 32.500 0.004 0.000 0.862 431 K HN -0.012 nan 8.250 nan 0.000 0.534 432 L N 0.675 121.901 121.223 0.004 0.000 2.313 432 L HA 0.449 4.790 4.340 0.000 0.000 0.268 432 L C -0.376 176.496 176.870 0.004 0.000 1.010 432 L CA -0.754 54.089 54.840 0.004 0.000 0.814 432 L CB 1.818 43.879 42.059 0.005 0.000 1.304 432 L HN 0.042 nan 8.230 nan 0.000 0.441 433 E N -0.107 120.095 120.200 0.004 0.000 2.433 433 E HA 0.564 4.914 4.350 0.000 0.000 0.278 433 E C -0.369 176.233 176.600 0.004 0.000 0.976 433 E CA 0.030 56.432 56.400 0.004 0.000 0.793 433 E CB 2.229 31.931 29.700 0.003 0.000 1.311 433 E HN 0.743 nan 8.360 nan 0.000 0.460 434 G N 2.239 111.041 108.800 0.004 0.000 2.598 434 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 434 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 434 G C 0.307 175.209 174.900 0.004 0.000 1.302 434 G CA 0.208 45.311 45.100 0.004 0.000 0.903 434 G HN 0.684 nan 8.290 nan 0.000 0.575 435 D N 0.135 120.537 120.400 0.005 0.000 2.218 435 D HA -0.043 4.597 4.640 0.000 0.000 0.204 435 D C 2.053 178.356 176.300 0.005 0.000 0.976 435 D CA 1.417 55.420 54.000 0.005 0.000 0.853 435 D CB -0.060 40.743 40.800 0.005 0.000 0.939 435 D HN 0.628 nan 8.370 nan 0.000 0.481 436 E N 0.685 120.888 120.200 0.005 0.000 2.077 436 E HA -0.147 4.203 4.350 0.000 0.000 0.193 436 E C 2.041 178.644 176.600 0.005 0.000 0.989 436 E CA 1.032 57.434 56.400 0.005 0.000 0.800 436 E CB 0.058 29.761 29.700 0.004 0.000 0.746 436 E HN 0.157 nan 8.360 nan 0.000 0.452 437 A N 0.078 122.901 122.820 0.005 0.000 1.933 437 A HA -0.175 4.145 4.320 0.000 0.000 0.218 437 A C 2.343 179.931 177.584 0.005 0.000 1.175 437 A CA 1.955 53.995 52.037 0.005 0.000 0.628 437 A CB -0.895 18.108 19.000 0.005 0.000 0.814 437 A HN 0.321 nan 8.150 nan 0.000 0.444 438 T N -0.161 114.396 114.554 0.005 0.000 2.746 438 T HA -0.070 4.280 4.350 0.000 0.000 0.267 438 T C 1.987 176.691 174.700 0.006 0.000 1.039 438 T CA 1.511 63.615 62.100 0.006 0.000 1.142 438 T CB -0.689 68.183 68.868 0.006 0.000 0.866 438 T HN 0.595 nan 8.240 nan 0.000 0.444 439 G N 1.295 110.099 108.800 0.006 0.000 2.446 439 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 439 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 439 G C 1.873 176.777 174.900 0.006 0.000 1.168 439 G CA 1.017 46.120 45.100 0.006 0.000 0.771 439 G HN 0.586 nan 8.290 nan 0.000 0.551 440 A N 0.926 123.749 122.820 0.006 0.000 1.917 440 A HA -0.115 4.205 4.320 0.000 0.000 0.219 440 A C 2.314 179.902 177.584 0.007 0.000 1.182 440 A CA 2.175 54.216 52.037 0.006 0.000 0.633 440 A CB -0.430 18.574 19.000 0.006 0.000 0.819 440 A HN 0.420 nan 8.150 nan 0.000 0.448 441 K N -0.549 119.855 120.400 0.007 0.000 2.097 441 K HA -0.061 4.260 4.320 0.000 0.000 0.206 441 K C 1.814 178.418 176.600 0.008 0.000 1.049 441 K CA 1.436 57.727 56.287 0.007 0.000 0.933 441 K CB -0.377 32.127 32.500 0.007 0.000 0.717 441 K HN 0.568 nan 8.250 nan 0.000 0.442 442 I N 0.668 121.242 120.570 0.007 0.000 2.179 442 I HA -0.282 3.888 4.170 0.000 0.000 0.242 442 I C 2.266 178.388 176.117 0.007 0.000 1.088 442 I CA 1.130 62.434 61.300 0.007 0.000 1.357 442 I CB -0.359 37.645 38.000 0.007 0.000 1.051 442 I HN -0.061 nan 8.210 nan 0.000 0.409 443 V N 0.971 120.889 119.914 0.007 0.000 2.287 443 V HA -0.311 3.809 4.120 0.000 0.000 0.248 443 V C 2.665 178.764 176.094 0.009 0.000 1.053 443 V CA 2.100 64.405 62.300 0.008 0.000 1.027 443 V CB -0.820 31.008 31.823 0.007 0.000 0.646 443 V HN 0.443 nan 8.190 nan 0.000 0.447 444 R N 0.167 120.673 120.500 0.009 0.000 2.117 444 R HA -0.268 4.072 4.340 0.000 0.000 0.243 444 R C 2.421 178.728 176.300 0.011 0.000 1.143 444 R CA 2.185 58.291 56.100 0.011 0.000 0.968 444 R CB -0.244 30.062 30.300 0.011 0.000 0.863 444 R HN 0.381 nan 8.270 nan 0.000 0.444 445 R N 0.646 121.152 120.500 0.010 0.000 2.073 445 R HA 0.043 4.383 4.340 0.000 0.000 0.229 445 R C 1.977 178.283 176.300 0.010 0.000 1.120 445 R CA 1.849 57.955 56.100 0.010 0.000 0.967 445 R CB -0.888 29.418 30.300 0.009 0.000 0.862 445 R HN 0.305 nan 8.270 nan 0.000 0.436 446 A N 1.105 123.931 122.820 0.009 0.000 1.892 446 A HA -0.137 4.183 4.320 0.000 0.000 0.218 446 A C 2.275 179.864 177.584 0.009 0.000 1.188 446 A CA 1.771 53.814 52.037 0.009 0.000 0.631 446 A CB -0.878 18.126 19.000 0.008 0.000 0.822 446 A HN 0.384 nan 8.150 nan 0.000 0.447 447 L N -0.645 120.584 121.223 0.010 0.000 2.270 447 L HA -0.273 4.067 4.340 0.000 0.000 0.217 447 L C 2.378 179.256 176.870 0.013 0.000 1.107 447 L CA 1.715 56.562 54.840 0.011 0.000 0.772 447 L CB -0.607 41.459 42.059 0.013 0.000 0.902 447 L HN 0.525 nan 8.230 nan 0.000 0.439 448 E N -0.806 119.402 120.200 0.013 0.000 2.230 448 E HA -0.132 4.218 4.350 0.000 0.000 0.192 448 E C 1.997 178.604 176.600 0.012 0.000 0.987 448 E CA 0.145 56.554 56.400 0.014 0.000 0.841 448 E CB 0.129 29.838 29.700 0.015 0.000 0.783 448 E HN 0.390 nan 8.360 nan 0.000 0.481 449 E N 0.535 120.741 120.200 0.010 0.000 2.049 449 E HA -0.153 4.197 4.350 0.000 0.000 0.198 449 E C -0.676 175.929 176.600 0.008 0.000 1.007 449 E CA 1.307 57.712 56.400 0.009 0.000 0.809 449 E CB -1.582 28.122 29.700 0.008 0.000 0.749 449 E HN 0.244 nan 8.360 nan 0.000 0.450 450 P HA -0.188 nan 4.420 nan 0.000 0.212 450 P C 1.399 178.702 177.300 0.004 0.000 1.178 450 P CA 2.465 65.568 63.100 0.004 0.000 0.915 450 P CB -0.230 31.471 31.700 0.002 0.000 0.788 451 A N -0.410 122.413 122.820 0.005 0.000 1.873 451 A HA -0.301 4.019 4.320 0.000 0.000 0.218 451 A C 2.403 179.992 177.584 0.008 0.000 1.193 451 A CA 2.256 54.297 52.037 0.006 0.000 0.629 451 A CB -1.441 17.566 19.000 0.011 0.000 0.826 451 A HN 0.004 nan 8.150 nan 0.000 0.447 452 R N -1.244 119.260 120.500 0.008 0.000 2.094 452 R HA -0.254 4.086 4.340 0.000 0.000 0.239 452 R C 2.532 178.840 176.300 0.014 0.000 1.137 452 R CA 2.156 58.260 56.100 0.007 0.000 0.943 452 R CB -0.335 29.970 30.300 0.009 0.000 0.850 452 R HN 0.596 nan 8.270 nan 0.000 0.433 453 Q N 0.641 120.450 119.800 0.014 0.000 2.135 453 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 453 Q C 1.859 177.871 176.000 0.021 0.000 0.981 453 Q CA 1.770 57.583 55.803 0.017 0.000 0.856 453 Q CB -0.199 28.547 28.738 0.012 0.000 0.902 453 Q HN 0.466 nan 8.270 nan 0.000 0.425 454 I N -0.221 120.358 120.570 0.015 0.000 2.113 454 I HA -0.311 3.859 4.170 0.000 0.000 0.238 454 I C 2.247 178.382 176.117 0.031 0.000 1.070 454 I CA 1.083 62.390 61.300 0.011 0.000 1.332 454 I CB -0.708 37.288 38.000 -0.006 0.000 1.044 454 I HN 0.302 nan 8.210 nan 0.000 0.402 455 A N 0.340 123.187 122.820 0.045 0.000 1.892 455 A HA -0.324 3.996 4.320 0.000 0.000 0.218 455 A C 2.184 179.843 177.584 0.125 0.000 1.188 455 A CA 2.392 54.471 52.037 0.069 0.000 0.631 455 A CB -0.775 18.214 19.000 -0.018 0.000 0.822 455 A HN 0.450 nan 8.150 nan 0.000 0.447 456 E N 0.280 120.532 120.200 0.086 0.000 2.023 456 E HA -0.197 4.153 4.350 0.000 0.000 0.196 456 E C 1.909 178.569 176.600 0.100 0.000 1.003 456 E CA 1.721 58.175 56.400 0.090 0.000 0.809 456 E CB -0.206 29.525 29.700 0.051 0.000 0.755 456 E HN 0.609 nan 8.360 nan 0.000 0.449 457 N N -0.081 118.662 118.700 0.071 0.000 2.205 457 N HA -0.172 4.568 4.740 0.000 0.000 0.186 457 N C 1.406 176.971 175.510 0.092 0.000 1.015 457 N CA 1.274 54.361 53.050 0.062 0.000 0.862 457 N CB -0.328 38.180 38.487 0.036 0.000 0.986 457 N HN 0.244 nan 8.380 nan 0.000 0.429 458 A N 0.040 122.939 122.820 0.131 0.000 2.168 458 A HA 0.302 4.622 4.320 0.000 0.000 0.215 458 A C 1.338 179.148 177.584 0.376 0.000 1.152 458 A CA 0.992 53.150 52.037 0.202 0.000 0.716 458 A CB -0.316 18.750 19.000 0.112 0.000 0.794 458 A HN 0.341 nan 8.150 nan 0.000 0.465 459 G N -2.252 106.734 108.800 0.311 0.000 2.270 459 G HA2 -0.174 3.787 3.960 0.000 0.000 0.224 459 G HA3 -0.174 3.787 3.960 0.000 0.000 0.224 459 G C -0.401 174.569 174.900 0.117 0.000 1.079 459 G CA 0.134 45.343 45.100 0.181 0.000 0.807 459 G HN 0.413 nan 8.290 nan 0.000 0.492 460 Y N -0.827 119.494 120.300 0.034 0.000 2.634 460 Y HA 0.570 5.120 4.550 0.000 0.000 0.340 460 Y C 0.546 176.429 175.900 -0.028 0.000 1.058 460 Y CA -1.683 56.419 58.100 0.003 0.000 1.081 460 Y CB 1.060 39.509 38.460 -0.018 0.000 1.295 460 Y HN 0.143 nan 8.280 nan 0.000 0.487 461 E N 1.007 121.269 120.200 0.103 0.000 1.944 461 E HA 0.145 4.496 4.350 0.000 0.000 0.272 461 E C 0.822 177.433 176.600 0.018 0.000 1.195 461 E CA 0.118 56.542 56.400 0.040 0.000 0.926 461 E CB 0.635 30.345 29.700 0.017 0.000 1.051 461 E HN 0.960 nan 8.360 nan 0.000 0.404 462 G N 3.070 111.884 108.800 0.023 0.000 2.672 462 G HA2 -0.431 3.529 3.960 0.000 0.000 0.218 462 G HA3 -0.431 3.529 3.960 0.000 0.000 0.218 462 G C 1.651 176.545 174.900 -0.010 0.000 1.238 462 G CA 1.354 46.455 45.100 0.001 0.000 0.791 462 G HN 0.583 nan 8.290 nan 0.000 0.606 463 S N 0.178 115.879 115.700 0.003 0.000 2.387 463 S HA -0.167 4.303 4.470 0.000 0.000 0.230 463 S C 2.274 176.877 174.600 0.005 0.000 1.035 463 S CA 1.759 59.962 58.200 0.005 0.000 1.014 463 S CB -0.684 62.521 63.200 0.008 0.000 0.836 463 S HN 0.182 nan 8.310 nan 0.000 0.466 464 V N 2.287 122.201 119.914 0.001 0.000 2.237 464 V HA -0.126 3.994 4.120 0.000 0.000 0.245 464 V C 2.494 178.594 176.094 0.012 0.000 1.046 464 V CA 1.972 64.275 62.300 0.005 0.000 1.007 464 V CB -0.750 31.076 31.823 0.005 0.000 0.638 464 V HN 0.473 nan 8.190 nan 0.000 0.445 465 I N -0.024 120.526 120.570 -0.034 0.000 2.208 465 I HA -0.233 3.937 4.170 0.000 0.000 0.245 465 I C 2.336 178.480 176.117 0.044 0.000 1.097 465 I CA 1.358 62.627 61.300 -0.052 0.000 1.363 465 I CB -0.417 37.324 38.000 -0.432 0.000 1.051 465 I HN 0.161 nan 8.210 nan 0.000 0.413 466 V N 0.196 120.117 119.914 0.011 0.000 2.469 466 V HA -0.300 3.820 4.120 0.000 0.000 0.251 466 V C 2.362 178.497 176.094 0.068 0.000 1.064 466 V CA 1.748 64.073 62.300 0.041 0.000 1.066 466 V CB -0.709 31.127 31.823 0.023 0.000 0.667 466 V HN 0.429 nan 8.190 nan 0.000 0.461 467 Q N 0.360 120.195 119.800 0.057 0.000 2.020 467 Q HA -0.144 4.196 4.340 0.000 0.000 0.198 467 Q C 2.297 178.340 176.000 0.072 0.000 0.974 467 Q CA 1.666 57.500 55.803 0.051 0.000 0.829 467 Q CB -0.404 28.351 28.738 0.027 0.000 0.894 467 Q HN 0.695 nan 8.270 nan 0.000 0.433 468 Q N -0.413 119.435 119.800 0.079 0.000 2.234 468 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 468 Q C 1.978 178.097 176.000 0.197 0.000 0.980 468 Q CA 1.178 57.008 55.803 0.046 0.000 0.869 468 Q CB -0.069 28.602 28.738 -0.112 0.000 0.912 468 Q HN 0.444 nan 8.270 nan 0.000 0.436 469 I N 0.142 120.894 120.570 0.303 0.000 2.277 469 I HA -0.222 3.948 4.170 0.000 0.000 0.243 469 I C 1.957 178.229 176.117 0.258 0.000 1.094 469 I CA 0.840 62.357 61.300 0.362 0.000 1.393 469 I CB -0.098 38.047 38.000 0.242 0.000 1.078 469 I HN 0.167 nan 8.210 nan 0.000 0.417 470 L N 0.696 122.011 121.223 0.154 0.000 2.362 470 L HA -0.130 4.210 4.340 0.000 0.000 0.219 470 L C 2.691 179.611 176.870 0.082 0.000 1.134 470 L CA 0.681 55.583 54.840 0.104 0.000 0.807 470 L CB -0.591 41.510 42.059 0.069 0.000 0.927 470 L HN 0.226 nan 8.230 nan 0.000 0.447 471 A N -0.256 122.614 122.820 0.083 0.000 1.855 471 A HA -0.168 4.152 4.320 0.000 0.000 0.215 471 A C 1.273 178.862 177.584 0.008 0.000 1.191 471 A CA 0.659 52.715 52.037 0.031 0.000 0.613 471 A CB -0.298 18.706 19.000 0.008 0.000 0.829 471 A HN 0.293 nan 8.150 nan 0.000 0.442 472 E N 0.293 120.504 120.200 0.019 0.000 2.328 472 E HA 0.234 4.584 4.350 0.000 0.000 0.265 472 E C 0.410 177.012 176.600 0.004 0.000 1.057 472 E CA 0.661 57.014 56.400 -0.079 0.000 0.916 472 E CB 0.485 30.018 29.700 -0.278 0.000 0.993 472 E HN 0.287 nan 8.360 nan 0.000 0.446 473 T N 4.051 118.592 114.554 -0.023 0.000 2.990 473 T HA 0.087 4.437 4.350 0.000 0.000 0.250 473 T C 1.223 175.921 174.700 -0.002 0.000 1.041 473 T CA -0.096 62.006 62.100 0.003 0.000 1.010 473 T CB 0.162 69.029 68.868 -0.002 0.000 1.003 473 T HN 0.291 nan 8.240 nan 0.000 0.499 474 K N 1.831 122.213 120.400 -0.030 0.000 1.965 474 K HA -0.057 4.263 4.320 0.000 0.000 0.220 474 K C 0.952 177.554 176.600 0.004 0.000 1.046 474 K CA 1.177 57.449 56.287 -0.024 0.000 0.974 474 K CB -0.142 32.327 32.500 -0.053 0.000 0.738 474 K HN 0.106 nan 8.250 nan 0.000 0.444 475 N N 0.911 119.619 118.700 0.014 0.000 2.462 475 N HA 0.078 4.818 4.740 0.000 0.000 0.242 475 N C -2.094 173.484 175.510 0.112 0.000 1.010 475 N CA -2.033 51.054 53.050 0.061 0.000 0.939 475 N CB 1.364 39.897 38.487 0.076 0.000 1.127 475 N HN -0.056 nan 8.380 nan 0.000 0.509 476 P HA -0.134 nan 4.420 nan 0.000 0.223 476 P C 0.282 177.647 177.300 0.109 0.000 1.144 476 P CA 0.972 64.129 63.100 0.095 0.000 0.783 476 P CB 0.333 32.069 31.700 0.060 0.000 0.771 477 R N -1.871 118.695 120.500 0.110 0.000 2.313 477 R HA 0.028 4.368 4.340 0.000 0.000 0.199 477 R C 0.661 177.040 176.300 0.131 0.000 0.958 477 R CA -0.271 55.885 56.100 0.093 0.000 1.047 477 R CB -0.590 29.752 30.300 0.070 0.000 0.955 477 R HN 0.208 nan 8.270 nan 0.000 0.481 478 Y N 1.070 121.407 120.300 0.062 0.000 2.442 478 Y HA 0.304 4.854 4.550 0.000 0.000 0.330 478 Y C 0.539 176.514 175.900 0.124 0.000 1.129 478 Y CA 0.317 58.477 58.100 0.099 0.000 1.365 478 Y CB 0.677 39.201 38.460 0.106 0.000 1.233 478 Y HN 0.072 nan 8.280 nan 0.000 0.529 479 G N 4.732 113.284 108.800 -0.413 0.000 2.600 479 G HA2 0.341 4.301 3.960 0.000 0.000 0.293 479 G HA3 0.341 4.301 3.960 0.000 0.000 0.293 479 G C -2.295 172.360 174.900 -0.408 0.000 1.408 479 G CA -1.024 43.903 45.100 -0.288 0.000 0.782 479 G HN 0.602 nan 8.290 nan 0.000 0.482 480 F N 1.198 120.801 119.950 -0.578 0.000 2.427 480 F HA 0.571 5.098 4.527 0.000 0.000 0.346 480 F C 0.043 175.529 175.800 -0.524 0.000 1.120 480 F CA -1.026 56.456 58.000 -0.864 0.000 1.033 480 F CB 1.752 40.135 39.000 -1.027 0.000 1.126 480 F HN 0.369 nan 8.300 nan 0.000 0.462 481 N N 5.168 123.206 118.700 -1.103 0.000 2.767 481 N HA 0.242 4.982 4.740 0.000 0.000 0.238 481 N C 0.674 175.477 175.510 -1.177 0.000 1.083 481 N CA 0.261 52.811 53.050 -0.833 0.000 0.964 481 N CB 1.117 39.302 38.487 -0.504 0.000 1.252 481 N HN 0.746 nan 8.380 nan 0.000 0.512 482 A N 3.027 125.218 122.820 -1.049 0.000 2.148 482 A HA -0.159 4.161 4.320 0.000 0.000 0.222 482 A C 2.082 179.359 177.584 -0.513 0.000 1.161 482 A CA 1.897 53.438 52.037 -0.826 0.000 0.662 482 A CB -0.716 18.081 19.000 -0.338 0.000 0.799 482 A HN 0.711 nan 8.150 nan 0.000 0.466 483 A N -0.514 122.064 122.820 -0.403 0.000 1.840 483 A HA -0.042 4.278 4.320 0.000 0.000 0.214 483 A C 2.382 179.854 177.584 -0.187 0.000 1.198 483 A CA 2.295 54.196 52.037 -0.226 0.000 0.608 483 A CB -1.117 17.775 19.000 -0.179 0.000 0.839 483 A HN 0.843 nan 8.150 nan 0.000 0.443 484 T N -4.213 110.197 114.554 -0.239 0.000 3.081 484 T HA 0.398 4.748 4.350 0.000 0.000 0.250 484 T C 1.227 175.852 174.700 -0.125 0.000 1.100 484 T CA 1.068 63.082 62.100 -0.144 0.000 1.038 484 T CB -0.054 68.739 68.868 -0.125 0.000 0.962 484 T HN 1.825 nan 8.240 nan 0.000 0.516 485 G N 1.195 109.796 108.800 -0.331 0.000 2.256 485 G HA2 -0.172 3.788 3.960 0.000 0.000 0.272 485 G HA3 -0.172 3.788 3.960 0.000 0.000 0.272 485 G C -0.434 174.469 174.900 0.005 0.000 1.076 485 G CA 0.077 45.075 45.100 -0.170 0.000 0.882 485 G HN 0.689 nan 8.290 nan 0.000 0.497 486 E N -1.469 118.554 120.200 -0.295 0.000 2.383 486 E HA 0.593 4.944 4.350 0.000 0.000 0.275 486 E C -0.877 175.646 176.600 -0.129 0.000 0.918 486 E CA -1.055 55.353 56.400 0.014 0.000 0.764 486 E CB 1.354 31.075 29.700 0.036 0.000 1.252 486 E HN 0.045 nan 8.360 nan 0.000 0.449 487 F N 1.365 121.363 119.950 0.080 0.000 2.396 487 F HA 0.414 4.941 4.527 0.000 0.000 0.343 487 F C 0.590 176.352 175.800 -0.064 0.000 1.104 487 F CA -0.337 57.631 58.000 -0.054 0.000 1.161 487 F CB 1.163 40.149 39.000 -0.024 0.000 1.146 487 F HN 0.228 nan 8.300 nan 0.000 0.522 488 V N -1.199 118.682 119.914 -0.055 0.000 3.156 488 V HA 0.464 4.585 4.120 0.000 0.000 0.306 488 V C -1.391 174.716 176.094 0.022 0.000 1.468 488 V CA -1.118 61.204 62.300 0.037 0.000 1.047 488 V CB 1.726 33.536 31.823 -0.021 0.000 1.078 488 V HN 0.558 nan 8.190 nan 0.000 0.468 489 D N 1.394 121.835 120.400 0.068 0.000 2.393 489 D HA 0.236 4.876 4.640 0.000 0.000 0.232 489 D C 1.288 177.591 176.300 0.006 0.000 1.192 489 D CA -0.377 53.665 54.000 0.069 0.000 0.882 489 D CB 1.284 42.131 40.800 0.077 0.000 1.038 489 D HN 0.546 nan 8.370 nan 0.000 0.499 490 M N 2.871 122.457 119.600 -0.022 0.000 2.116 490 M HA -0.205 4.275 4.480 0.000 0.000 0.255 490 M C 1.875 178.158 176.300 -0.028 0.000 1.075 490 M CA 1.134 56.405 55.300 -0.048 0.000 1.087 490 M CB -0.792 31.779 32.600 -0.048 0.000 1.340 490 M HN 0.310 nan 8.290 nan 0.000 0.402 491 V N 0.194 120.105 119.914 -0.006 0.000 2.221 491 V HA -0.243 3.878 4.120 0.000 0.000 0.240 491 V C 2.091 178.183 176.094 -0.004 0.000 1.041 491 V CA 1.851 64.150 62.300 -0.002 0.000 0.991 491 V CB -0.830 30.999 31.823 0.009 0.000 0.634 491 V HN 0.462 nan 8.190 nan 0.000 0.450 492 E N 0.166 120.370 120.200 0.006 0.000 2.448 492 E HA -0.179 4.171 4.350 0.000 0.000 0.203 492 E C 1.775 178.372 176.600 -0.005 0.000 1.046 492 E CA 0.976 57.380 56.400 0.006 0.000 0.871 492 E CB -0.218 29.492 29.700 0.017 0.000 0.790 492 E HN 0.603 nan 8.360 nan 0.000 0.545 493 A N 0.012 122.821 122.820 -0.017 0.000 2.308 493 A HA 0.345 4.665 4.320 0.000 0.000 0.217 493 A C 1.514 179.075 177.584 -0.038 0.000 1.216 493 A CA 0.504 52.520 52.037 -0.033 0.000 0.864 493 A CB 0.128 19.093 19.000 -0.058 0.000 0.902 493 A HN 0.248 nan 8.150 nan 0.000 0.499 494 G N -0.144 108.638 108.800 -0.029 0.000 2.225 494 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 494 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 494 G C -0.016 174.861 174.900 -0.038 0.000 1.060 494 G CA 0.424 45.507 45.100 -0.028 0.000 0.833 494 G HN 0.583 nan 8.290 nan 0.000 0.498 495 I N 0.482 121.025 120.570 -0.046 0.000 2.697 495 I HA 0.364 4.534 4.170 0.000 0.000 0.279 495 I C 0.249 176.340 176.117 -0.043 0.000 1.171 495 I CA -0.765 60.501 61.300 -0.057 0.000 1.135 495 I CB 0.959 38.907 38.000 -0.087 0.000 1.445 495 I HN -0.044 nan 8.210 nan 0.000 0.541 496 V N 2.368 122.264 119.914 -0.031 0.000 3.103 496 V HA 0.604 4.724 4.120 0.000 0.000 0.318 496 V C -0.645 175.436 176.094 -0.021 0.000 1.114 496 V CA -0.708 61.578 62.300 -0.023 0.000 1.020 496 V CB 2.746 34.559 31.823 -0.015 0.000 1.085 496 V HN 0.361 nan 8.190 nan 0.000 0.446 497 D N 0.348 120.738 120.400 -0.016 0.000 2.857 497 D HA 0.393 5.033 4.640 0.000 0.000 0.227 497 D C -2.996 173.298 176.300 -0.010 0.000 1.192 497 D CA -1.354 52.637 54.000 -0.014 0.000 0.857 497 D CB 2.654 43.446 40.800 -0.014 0.000 1.645 497 D HN 0.217 nan 8.370 nan 0.000 0.482 498 P HA 0.087 nan 4.420 nan 0.000 0.265 498 P C 0.478 177.775 177.300 -0.006 0.000 1.222 498 P CA 0.033 63.128 63.100 -0.008 0.000 0.767 498 P CB 0.616 32.310 31.700 -0.010 0.000 0.801 499 A N 5.145 127.963 122.820 -0.003 0.000 2.042 499 A HA -0.272 4.048 4.320 0.000 0.000 0.222 499 A C 2.105 179.689 177.584 -0.001 0.000 1.167 499 A CA 1.684 53.721 52.037 -0.001 0.000 0.649 499 A CB -0.924 18.077 19.000 0.001 0.000 0.809 499 A HN 0.504 nan 8.150 nan 0.000 0.457 500 K N -0.277 120.122 120.400 -0.002 0.000 2.026 500 K HA -0.101 4.219 4.320 0.000 0.000 0.208 500 K C 1.828 178.426 176.600 -0.003 0.000 1.048 500 K CA 1.618 57.904 56.287 -0.002 0.000 0.929 500 K CB -0.311 32.187 32.500 -0.003 0.000 0.713 500 K HN 0.264 nan 8.250 nan 0.000 0.439 501 V N 1.093 121.004 119.914 -0.005 0.000 2.252 501 V HA -0.299 3.822 4.120 0.000 0.000 0.249 501 V C 2.278 178.370 176.094 -0.003 0.000 1.056 501 V CA 2.432 64.729 62.300 -0.005 0.000 1.022 501 V CB -0.889 30.929 31.823 -0.007 0.000 0.641 501 V HN 0.476 nan 8.190 nan 0.000 0.445 502 T N -0.203 114.349 114.554 -0.003 0.000 2.595 502 T HA -0.281 4.069 4.350 0.000 0.000 0.264 502 T C 2.040 176.741 174.700 0.001 0.000 1.058 502 T CA 2.078 64.177 62.100 -0.001 0.000 1.166 502 T CB -0.387 68.481 68.868 -0.000 0.000 0.863 502 T HN 0.431 nan 8.240 nan 0.000 0.415 503 R N 0.694 121.195 120.500 0.002 0.000 2.154 503 R HA -0.149 4.191 4.340 0.000 0.000 0.248 503 R C 2.418 178.719 176.300 0.002 0.000 1.155 503 R CA 1.880 57.982 56.100 0.003 0.000 0.979 503 R CB -0.324 29.977 30.300 0.003 0.000 0.869 503 R HN 0.283 nan 8.270 nan 0.000 0.452 504 S N 0.329 116.029 115.700 0.001 0.000 2.329 504 S HA -0.052 4.418 4.470 0.000 0.000 0.215 504 S C 2.052 176.653 174.600 0.001 0.000 1.031 504 S CA 0.933 59.133 58.200 0.001 0.000 0.985 504 S CB -0.443 62.757 63.200 -0.000 0.000 0.917 504 S HN 0.574 nan 8.310 nan 0.000 0.441 505 A N 1.568 124.388 122.820 0.001 0.000 1.940 505 A HA -0.206 4.114 4.320 0.000 0.000 0.221 505 A C 2.137 179.723 177.584 0.002 0.000 1.190 505 A CA 1.957 53.995 52.037 0.001 0.000 0.647 505 A CB -0.994 18.007 19.000 0.000 0.000 0.821 505 A HN 0.394 nan 8.150 nan 0.000 0.457 506 L N -0.648 120.576 121.223 0.002 0.000 1.948 506 L HA -0.209 4.131 4.340 0.000 0.000 0.212 506 L C 2.588 179.460 176.870 0.003 0.000 1.074 506 L CA 2.629 57.471 54.840 0.003 0.000 0.753 506 L CB -1.003 41.058 42.059 0.004 0.000 0.888 506 L HN 0.533 nan 8.230 nan 0.000 0.432 507 Q N -0.524 119.278 119.800 0.003 0.000 2.133 507 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 507 Q C 2.039 178.041 176.000 0.002 0.000 0.991 507 Q CA 2.036 57.841 55.803 0.003 0.000 0.867 507 Q CB -0.296 28.444 28.738 0.003 0.000 0.911 507 Q HN 0.578 nan 8.270 nan 0.000 0.417 508 N N -0.036 118.665 118.700 0.002 0.000 2.080 508 N HA -0.126 4.614 4.740 0.000 0.000 0.189 508 N C 1.703 177.215 175.510 0.002 0.000 1.036 508 N CA 1.369 54.421 53.050 0.002 0.000 0.846 508 N CB -0.443 38.045 38.487 0.002 0.000 1.015 508 N HN 0.256 nan 8.380 nan 0.000 0.423 509 A N 1.314 124.135 122.820 0.003 0.000 1.892 509 A HA -0.097 4.223 4.320 0.000 0.000 0.218 509 A C 2.367 179.952 177.584 0.003 0.000 1.188 509 A CA 2.351 54.390 52.037 0.003 0.000 0.631 509 A CB -1.027 17.975 19.000 0.003 0.000 0.822 509 A HN 0.350 nan 8.150 nan 0.000 0.447 510 A N -1.153 121.669 122.820 0.003 0.000 2.024 510 A HA -0.092 4.229 4.320 0.000 0.000 0.220 510 A C 2.423 180.009 177.584 0.003 0.000 1.164 510 A CA 2.168 54.207 52.037 0.004 0.000 0.643 510 A CB -0.802 18.200 19.000 0.004 0.000 0.806 510 A HN 0.537 nan 8.150 nan 0.000 0.451 511 S N -0.520 115.181 115.700 0.002 0.000 2.345 511 S HA -0.075 4.396 4.470 0.000 0.000 0.220 511 S C 1.908 176.509 174.600 0.002 0.000 1.031 511 S CA 1.188 59.389 58.200 0.002 0.000 0.996 511 S CB -0.421 62.779 63.200 0.001 0.000 0.882 511 S HN 0.509 nan 8.310 nan 0.000 0.445 512 I N 1.276 121.847 120.570 0.002 0.000 2.194 512 I HA -0.187 3.983 4.170 0.000 0.000 0.246 512 I C 2.547 178.665 176.117 0.002 0.000 1.093 512 I CA 1.296 62.597 61.300 0.002 0.000 1.355 512 I CB -0.991 37.011 38.000 0.002 0.000 1.046 512 I HN 0.461 nan 8.210 nan 0.000 0.413 513 G N 0.483 109.285 108.800 0.003 0.000 2.511 513 G HA2 -0.300 3.661 3.960 0.000 0.000 0.216 513 G HA3 -0.300 3.661 3.960 0.000 0.000 0.216 513 G C 1.846 176.748 174.900 0.004 0.000 1.218 513 G CA 0.961 46.063 45.100 0.004 0.000 0.788 513 G HN 0.506 nan 8.290 nan 0.000 0.560 514 A N 0.238 123.060 122.820 0.004 0.000 1.948 514 A HA -0.037 4.283 4.320 0.000 0.000 0.220 514 A C 2.390 179.976 177.584 0.003 0.000 1.177 514 A CA 1.931 53.970 52.037 0.004 0.000 0.636 514 A CB -0.468 18.534 19.000 0.003 0.000 0.815 514 A HN 0.502 nan 8.150 nan 0.000 0.449 515 L N -0.002 121.222 121.223 0.002 0.000 1.976 515 L HA -0.143 4.197 4.340 0.000 0.000 0.209 515 L C 2.305 179.176 176.870 0.001 0.000 1.071 515 L CA 2.030 56.870 54.840 0.001 0.000 0.746 515 L CB -0.441 41.618 42.059 -0.000 0.000 0.890 515 L HN 0.448 nan 8.230 nan 0.000 0.432 516 I N -0.807 119.764 120.570 0.002 0.000 2.208 516 I HA -0.340 3.830 4.170 0.000 0.000 0.245 516 I C 2.392 178.512 176.117 0.005 0.000 1.097 516 I CA 1.438 62.739 61.300 0.002 0.000 1.363 516 I CB -0.395 37.607 38.000 0.003 0.000 1.051 516 I HN 0.314 nan 8.210 nan 0.000 0.413 517 L N -0.055 121.171 121.223 0.006 0.000 2.131 517 L HA -0.176 4.164 4.340 0.000 0.000 0.210 517 L C 2.193 179.070 176.870 0.010 0.000 1.092 517 L CA 1.412 56.257 54.840 0.009 0.000 0.759 517 L CB -0.995 41.069 42.059 0.008 0.000 0.903 517 L HN 0.246 nan 8.230 nan 0.000 0.435 518 T N -1.542 113.017 114.554 0.008 0.000 3.129 518 T HA 0.001 4.351 4.350 0.000 0.000 0.251 518 T C 0.804 175.509 174.700 0.009 0.000 1.117 518 T CA 0.247 62.352 62.100 0.009 0.000 1.034 518 T CB -0.180 68.692 68.868 0.007 0.000 0.968 518 T HN 0.196 nan 8.240 nan 0.000 0.526 519 T N 2.975 117.533 114.554 0.007 0.000 2.761 519 T HA 0.153 4.503 4.350 0.000 0.000 0.296 519 T C 0.753 175.459 174.700 0.011 0.000 0.934 519 T CA -0.254 61.847 62.100 0.001 0.000 1.091 519 T CB 0.948 69.811 68.868 -0.007 0.000 0.896 519 T HN 0.067 nan 8.240 nan 0.000 0.515 520 E N 1.059 121.268 120.200 0.015 0.000 2.511 520 E HA 0.424 4.774 4.350 0.000 0.000 0.209 520 E C 0.305 176.928 176.600 0.038 0.000 0.986 520 E CA -0.005 56.426 56.400 0.052 0.000 0.974 520 E CB 0.920 30.666 29.700 0.076 0.000 1.030 520 E HN 0.749 nan 8.360 nan 0.000 0.490 521 A N 0.218 122.996 122.820 -0.071 0.000 2.590 521 A HA 0.541 4.861 4.320 0.000 0.000 0.294 521 A C -1.391 176.055 177.584 -0.230 0.000 1.046 521 A CA -0.401 51.472 52.037 -0.272 0.000 0.684 521 A CB 1.214 19.965 19.000 -0.415 0.000 1.279 521 A HN 0.123 nan 8.150 nan 0.000 0.415 522 V N -0.742 118.996 119.914 -0.294 0.000 2.733 522 V HA 0.829 4.949 4.120 0.000 0.000 0.306 522 V C -1.202 174.770 176.094 -0.203 0.000 1.084 522 V CA -0.660 61.529 62.300 -0.184 0.000 0.905 522 V CB 1.542 33.297 31.823 -0.113 0.000 1.010 522 V HN 1.214 nan 8.190 nan 0.000 0.424 523 V N 5.258 125.085 119.914 -0.145 0.000 2.294 523 V HA 0.857 4.977 4.120 0.000 0.000 0.272 523 V C 0.802 176.841 176.094 -0.092 0.000 1.027 523 V CA 0.372 62.598 62.300 -0.123 0.000 0.823 523 V CB 0.549 32.314 31.823 -0.097 0.000 1.030 523 V HN 1.366 nan 8.190 nan 0.000 0.457 524 A N 4.110 126.872 122.820 -0.096 0.000 2.269 524 A HA 0.812 5.132 4.320 0.000 0.000 0.327 524 A C -0.029 177.458 177.584 -0.162 0.000 1.112 524 A CA -0.697 51.276 52.037 -0.107 0.000 0.865 524 A CB 0.783 19.735 19.000 -0.080 0.000 1.227 524 A HN 0.625 nan 8.150 nan 0.000 0.498 525 E N 0.676 120.713 120.200 -0.272 0.000 2.283 525 E HA 0.248 4.598 4.350 0.000 0.000 0.278 525 E C -0.633 175.703 176.600 -0.441 0.000 1.027 525 E CA -0.463 55.747 56.400 -0.316 0.000 0.843 525 E CB 1.469 30.983 29.700 -0.309 0.000 1.062 525 E HN 0.453 nan 8.360 nan 0.000 0.401 526 K N 3.081 123.344 120.400 -0.229 0.000 2.202 526 K HA 0.253 4.573 4.320 0.000 0.000 0.264 526 K C -2.227 174.308 176.600 -0.108 0.000 1.010 526 K CA -1.315 54.886 56.287 -0.143 0.000 0.940 526 K CB -0.078 32.384 32.500 -0.063 0.000 0.983 526 K HN 0.162 nan 8.250 nan 0.000 0.475 527 P HA 0.000 nan 4.420 nan 0.000 0.216 527 P CA 0.000 63.157 63.100 0.095 0.000 0.800 527 P CB 0.000 31.761 31.700 0.102 0.000 0.726