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 1njj_1_C DATA FIRST_RESID 14 DATA SEQUENCE RFLEGFNTRD ALCKKXXXXX XXXGDPFFVA DLGDIVRKHE TWKKCLPRVT DATA SEQUENCE PFYAVKCNDD WRVLGTLAAL GTGFDCASNT EIQRVRGIGV PPEKIIYANP DATA SEQUENCE CKQISHIRYA RDSGVDVMTF DCVDELEKVA KTHPKAKMVL RISTXXXXXX DATA SEQUENCE XXXXVKFGAK VEDCRFILEQ AKKLNIDVTG VSFHVGSGST DASTFAQAIS DATA SEQUENCE DSRFVFDMGT ELGFNMHILD IGGGFPGTRD APLKFEEIAG VINNALEKHF DATA SEQUENCE PPDLKLTIVA EPGRYYVASA FTLAVNVIAK KVTXXXXXXX XXXXXXXXQS DATA SEQUENCE FMYYVNDGVY GSFNCILYDH AVVRPLPQRE PIXXEKLYPS SVWGPTCDGL DATA SEQUENCE DQIVERYYLP EMQVGEWLLF EDMGAYTVVX XXXXXXXXSP TIYYVV 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.289 176.300 -0.018 0.000 0.893 14 R CA 0.000 56.106 56.100 0.010 0.000 0.921 14 R CB 0.000 30.148 30.300 -0.253 0.000 0.687 15 F N 1.600 121.663 119.950 0.188 0.000 2.404 15 F HA 0.324 4.872 4.527 0.035 0.000 0.358 15 F C 0.494 176.369 175.800 0.125 0.000 1.120 15 F CA -0.820 57.289 58.000 0.182 0.000 1.144 15 F CB 0.756 39.827 39.000 0.118 0.000 1.133 15 F HN -0.019 nan 8.300 nan 0.000 0.495 16 L N 3.463 124.815 121.223 0.215 0.000 2.395 16 L HA 0.238 4.599 4.340 0.036 0.000 0.269 16 L C 0.245 177.177 176.870 0.103 0.000 1.133 16 L CA -0.387 54.519 54.840 0.109 0.000 0.812 16 L CB 0.539 42.605 42.059 0.012 0.000 1.125 16 L HN 0.503 nan 8.230 nan 0.000 0.452 17 E N 1.680 121.916 120.200 0.061 0.000 2.130 17 E HA 0.588 4.959 4.350 0.036 0.000 0.284 17 E C 0.080 176.708 176.600 0.046 0.000 1.018 17 E CA -0.203 56.233 56.400 0.061 0.000 0.817 17 E CB 1.170 30.896 29.700 0.044 0.000 1.078 17 E HN 0.793 nan 8.360 nan 0.000 0.396 18 G N 1.533 110.381 108.800 0.080 0.000 2.588 18 G HA2 0.310 4.291 3.960 0.036 0.000 0.281 18 G HA3 0.310 4.291 3.960 0.036 0.000 0.281 18 G C -1.072 173.946 174.900 0.197 0.000 1.223 18 G CA -0.505 44.654 45.100 0.098 0.000 0.871 18 G HN 0.466 nan 8.290 nan 0.000 0.492 19 F N -0.042 119.910 119.950 0.004 0.000 3.196 19 F HA 0.458 5.006 4.527 0.036 0.000 0.379 19 F C -0.421 175.383 175.800 0.007 0.000 1.175 19 F CA -0.040 57.965 58.000 0.008 0.000 0.940 19 F CB 0.421 39.423 39.000 0.004 0.000 1.548 19 F HN 0.482 nan 8.300 nan 0.000 0.508 20 N N -0.718 117.912 118.700 -0.117 0.000 3.229 20 N HA 0.351 5.112 4.740 0.036 0.000 0.315 20 N C 0.258 175.715 175.510 -0.087 0.000 1.520 20 N CA 0.390 53.335 53.050 -0.175 0.000 0.769 20 N CB 1.881 40.331 38.487 -0.061 0.000 1.766 20 N HN -0.095 nan 8.380 nan 0.000 0.618 21 T N 0.547 115.059 114.554 -0.070 0.000 2.983 21 T HA 0.008 4.380 4.350 0.036 0.000 0.250 21 T C 1.716 176.403 174.700 -0.021 0.000 1.037 21 T CA 0.885 62.961 62.100 -0.041 0.000 1.142 21 T CB 0.215 69.062 68.868 -0.035 0.000 0.876 21 T HN 0.570 nan 8.240 nan 0.000 0.455 22 R N 1.829 122.317 120.500 -0.019 0.000 2.073 22 R HA 0.008 4.370 4.340 0.036 0.000 0.229 22 R C 1.976 178.269 176.300 -0.012 0.000 1.120 22 R CA 1.626 57.719 56.100 -0.013 0.000 0.967 22 R CB -0.806 29.490 30.300 -0.006 0.000 0.862 22 R HN 0.096 nan 8.270 nan 0.000 0.436 23 D N 0.855 121.257 120.400 0.003 0.000 2.149 23 D HA -0.164 4.497 4.640 0.036 0.000 0.194 23 D C 1.705 178.000 176.300 -0.009 0.000 1.001 23 D CA 1.983 55.995 54.000 0.020 0.000 0.849 23 D CB -0.165 40.679 40.800 0.074 0.000 0.939 23 D HN 0.452 nan 8.370 nan 0.000 0.449 24 A N -0.607 122.199 122.820 -0.023 0.000 2.081 24 A HA 0.121 4.462 4.320 0.036 0.000 0.214 24 A C 2.409 179.928 177.584 -0.107 0.000 1.158 24 A CA 0.107 52.108 52.037 -0.060 0.000 0.724 24 A CB -0.296 18.679 19.000 -0.043 0.000 0.826 24 A HN 0.293 nan 8.150 nan 0.000 0.463 25 L N -0.813 120.373 121.223 -0.060 0.000 2.023 25 L HA -0.214 4.148 4.340 0.036 0.000 0.205 25 L C 2.598 179.395 176.870 -0.121 0.000 1.073 25 L CA 1.377 56.187 54.840 -0.050 0.000 0.745 25 L CB -0.495 41.557 42.059 -0.011 0.000 0.900 25 L HN 0.473 nan 8.230 nan 0.000 0.435 26 C N -0.751 118.496 119.300 -0.088 0.000 2.425 26 C HA -0.117 4.364 4.460 0.036 0.000 0.277 26 C C 1.501 176.423 174.990 -0.113 0.000 1.280 26 C CA -0.339 58.627 59.018 -0.086 0.000 1.744 26 C CB -0.833 26.881 27.740 -0.044 0.000 1.989 26 C HN 0.236 nan 8.230 nan 0.000 0.491 27 K N 2.357 122.684 120.400 -0.121 0.000 2.075 27 K HA -0.078 4.264 4.320 0.036 0.000 0.246 27 K C 0.434 176.930 176.600 -0.172 0.000 1.293 27 K CA 1.036 57.244 56.287 -0.132 0.000 1.342 27 K CB -0.772 31.640 32.500 -0.146 0.000 0.820 27 K HN 0.513 nan 8.250 nan 0.000 0.436 38 D N 2.472 123.059 120.400 0.312 0.000 2.399 38 D HA 0.245 4.907 4.640 0.036 0.000 0.241 38 D C -1.798 174.793 176.300 0.485 0.000 1.133 38 D CA -0.404 53.774 54.000 0.298 0.000 0.890 38 D CB 1.772 42.718 40.800 0.243 0.000 1.201 38 D HN 0.164 nan 8.370 nan 0.000 0.432 39 P HA 0.126 nan 4.420 nan 0.000 0.269 39 P C -0.738 176.722 177.300 0.266 0.000 1.215 39 P CA -0.126 63.140 63.100 0.278 0.000 0.780 39 P CB 0.360 32.126 31.700 0.110 0.000 0.898 40 F N -0.858 119.149 119.950 0.094 0.000 2.645 40 F HA 0.655 5.203 4.527 0.035 0.000 0.310 40 F C -1.641 174.147 175.800 -0.021 0.000 1.102 40 F CA -1.647 56.404 58.000 0.084 0.000 0.952 40 F CB 0.874 39.973 39.000 0.165 0.000 1.326 40 F HN 0.062 nan 8.300 nan 0.000 0.456 41 F N 1.556 121.700 119.950 0.323 0.000 2.421 41 F HA 0.691 5.240 4.527 0.037 0.000 0.337 41 F C -0.419 175.478 175.800 0.162 0.000 1.105 41 F CA -1.164 56.940 58.000 0.173 0.000 1.049 41 F CB 2.135 41.248 39.000 0.189 0.000 1.139 41 F HN 0.344 nan 8.300 nan 0.000 0.479 42 V N 3.734 123.809 119.914 0.267 0.000 2.350 42 V HA 0.571 4.713 4.120 0.036 0.000 0.285 42 V C -0.333 175.640 176.094 -0.201 0.000 1.014 42 V CA -0.749 61.595 62.300 0.072 0.000 0.831 42 V CB 1.222 33.108 31.823 0.105 0.000 1.000 42 V HN 0.810 nan 8.190 nan 0.000 0.433 43 A N 3.200 125.759 122.820 -0.435 0.000 2.260 43 A HA 0.607 4.948 4.320 0.036 0.000 0.314 43 A C -0.289 177.134 177.584 -0.267 0.000 1.257 43 A CA -0.425 51.170 52.037 -0.736 0.000 0.871 43 A CB 0.628 18.899 19.000 -1.215 0.000 1.166 43 A HN 0.760 nan 8.150 nan 0.000 0.522 44 D N 3.375 123.660 120.400 -0.192 0.000 2.468 44 D HA 0.276 4.938 4.640 0.036 0.000 0.218 44 D C 1.051 177.331 176.300 -0.033 0.000 1.155 44 D CA -0.212 53.742 54.000 -0.077 0.000 0.924 44 D CB 0.054 40.809 40.800 -0.074 0.000 1.029 44 D HN 0.465 nan 8.370 nan 0.000 0.515 45 L N 2.422 123.652 121.223 0.012 0.000 2.081 45 L HA -0.113 4.249 4.340 0.036 0.000 0.212 45 L C 2.384 179.265 176.870 0.018 0.000 1.080 45 L CA 1.404 56.265 54.840 0.034 0.000 0.754 45 L CB -0.409 41.686 42.059 0.059 0.000 0.893 45 L HN 0.487 nan 8.230 nan 0.000 0.433 46 G N -0.336 108.466 108.800 0.004 0.000 2.462 46 G HA2 -0.340 3.641 3.960 0.036 0.000 0.220 46 G HA3 -0.340 3.641 3.960 0.036 0.000 0.220 46 G C 1.178 176.069 174.900 -0.014 0.000 1.121 46 G CA 1.069 46.166 45.100 -0.006 0.000 0.758 46 G HN 0.409 nan 8.290 nan 0.000 0.559 47 D N 0.010 120.394 120.400 -0.027 0.000 2.264 47 D HA -0.017 4.645 4.640 0.036 0.000 0.208 47 D C 2.381 178.657 176.300 -0.040 0.000 0.966 47 D CA 0.411 54.387 54.000 -0.040 0.000 0.864 47 D CB -0.114 40.660 40.800 -0.043 0.000 0.933 47 D HN 0.419 nan 8.370 nan 0.000 0.499 48 I N -0.666 119.901 120.570 -0.006 0.000 2.277 48 I HA -0.162 4.030 4.170 0.036 0.000 0.243 48 I C 2.263 178.415 176.117 0.057 0.000 1.094 48 I CA 0.332 61.643 61.300 0.018 0.000 1.393 48 I CB -0.185 37.835 38.000 0.034 0.000 1.078 48 I HN -0.074 nan 8.210 nan 0.000 0.417 49 V N 1.300 121.248 119.914 0.058 0.000 2.453 49 V HA -0.278 3.864 4.120 0.036 0.000 0.252 49 V C 2.551 178.703 176.094 0.097 0.000 1.068 49 V CA 1.846 64.204 62.300 0.097 0.000 1.070 49 V CB -0.877 30.985 31.823 0.064 0.000 0.664 49 V HN 0.391 nan 8.190 nan 0.000 0.461 50 R N -0.371 120.151 120.500 0.037 0.000 2.115 50 R HA -0.050 4.311 4.340 0.036 0.000 0.226 50 R C 2.382 178.685 176.300 0.006 0.000 1.100 50 R CA 0.648 56.759 56.100 0.017 0.000 0.980 50 R CB -0.263 30.028 30.300 -0.015 0.000 0.875 50 R HN 0.382 nan 8.270 nan 0.000 0.445 51 K N 0.145 120.508 120.400 -0.061 0.000 2.097 51 K HA -0.161 4.181 4.320 0.036 0.000 0.206 51 K C 1.917 178.528 176.600 0.019 0.000 1.049 51 K CA 1.346 57.512 56.287 -0.202 0.000 0.933 51 K CB -0.401 31.798 32.500 -0.502 0.000 0.717 51 K HN 0.231 nan 8.250 nan 0.000 0.442 52 H N 1.885 120.938 119.070 -0.028 0.000 2.293 52 H HA -0.049 4.527 4.556 0.035 0.000 0.300 52 H C 1.738 177.172 175.328 0.176 0.000 1.082 52 H CA 1.649 57.778 56.048 0.134 0.000 1.308 52 H CB 0.145 30.036 29.762 0.215 0.000 1.375 52 H HN 0.093 nan 8.280 nan 0.000 0.495 53 E N -0.362 119.894 120.200 0.094 0.000 2.097 53 E HA -0.142 4.229 4.350 0.036 0.000 0.196 53 E C 2.187 178.823 176.600 0.059 0.000 1.000 53 E CA 1.780 58.182 56.400 0.003 0.000 0.804 53 E CB -0.625 29.088 29.700 0.021 0.000 0.740 53 E HN 0.563 nan 8.360 nan 0.000 0.454 54 T N 0.700 115.333 114.554 0.132 0.000 2.915 54 T HA -0.123 4.248 4.350 0.036 0.000 0.269 54 T C 1.330 176.195 174.700 0.274 0.000 1.071 54 T CA 0.781 62.995 62.100 0.190 0.000 1.132 54 T CB -0.128 68.877 68.868 0.228 0.000 0.878 54 T HN 0.373 nan 8.240 nan 0.000 0.479 55 W N 2.410 123.756 121.300 0.076 0.000 2.452 55 W HA 0.028 4.706 4.660 0.031 0.000 0.313 55 W C 1.641 178.144 176.519 -0.026 0.000 1.176 55 W CA 0.713 58.057 57.345 -0.001 0.000 1.350 55 W CB -0.273 29.117 29.460 -0.118 0.000 1.148 55 W HN 0.141 nan 8.180 nan 0.000 0.498 56 K N 0.518 121.013 120.400 0.160 0.000 2.286 56 K HA -0.250 4.092 4.320 0.036 0.000 0.203 56 K C 1.886 178.444 176.600 -0.070 0.000 1.045 56 K CA 1.890 58.184 56.287 0.012 0.000 0.935 56 K CB -0.134 32.312 32.500 -0.090 0.000 0.737 56 K HN 0.096 nan 8.250 nan 0.000 0.460 57 K N 0.409 120.772 120.400 -0.061 0.000 2.099 57 K HA -0.012 4.330 4.320 0.036 0.000 0.203 57 K C 1.816 178.331 176.600 -0.142 0.000 1.047 57 K CA 1.097 57.339 56.287 -0.075 0.000 0.963 57 K CB -0.072 32.411 32.500 -0.029 0.000 0.759 57 K HN 0.023 nan 8.250 nan 0.000 0.451 58 C N 0.750 119.937 119.300 -0.188 0.000 2.514 58 C HA 0.301 4.782 4.460 0.036 0.000 0.271 58 C C 0.665 175.371 174.990 -0.474 0.000 1.399 58 C CA -0.160 58.660 59.018 -0.330 0.000 1.765 58 C CB -0.694 26.788 27.740 -0.429 0.000 1.893 58 C HN 0.414 nan 8.230 nan 0.000 0.531 59 L N 1.068 121.963 121.223 -0.547 0.000 2.475 59 L HA 0.204 4.565 4.340 0.036 0.000 0.253 59 L C -1.554 175.086 176.870 -0.383 0.000 1.483 59 L CA -0.813 53.670 54.840 -0.595 0.000 0.869 59 L CB 1.032 42.456 42.059 -1.059 0.000 1.086 59 L HN -0.022 nan 8.230 nan 0.000 0.514 60 P HA -0.143 nan 4.420 nan 0.000 0.218 60 P C 1.160 178.429 177.300 -0.052 0.000 1.149 60 P CA 1.193 64.230 63.100 -0.104 0.000 0.817 60 P CB 0.310 31.958 31.700 -0.086 0.000 0.785 61 R N -0.426 120.032 120.500 -0.069 0.000 2.240 61 R HA 0.121 4.483 4.340 0.036 0.000 0.203 61 R C 0.391 176.701 176.300 0.016 0.000 1.011 61 R CA 0.227 56.315 56.100 -0.020 0.000 1.007 61 R CB -0.008 30.276 30.300 -0.028 0.000 0.911 61 R HN 0.102 nan 8.270 nan 0.000 0.468 62 V N 1.833 121.752 119.914 0.009 0.000 2.383 62 V HA 0.145 4.287 4.120 0.036 0.000 0.275 62 V C 0.173 176.466 176.094 0.332 0.000 1.036 62 V CA -0.437 61.939 62.300 0.127 0.000 0.889 62 V CB 1.542 33.413 31.823 0.080 0.000 0.985 62 V HN 0.039 nan 8.190 nan 0.000 0.459 63 T N 8.582 123.311 114.554 0.291 0.000 2.780 63 T HA 0.322 4.694 4.350 0.036 0.000 0.294 63 T C -2.372 172.498 174.700 0.284 0.000 0.949 63 T CA -0.825 61.442 62.100 0.279 0.000 1.074 63 T CB 1.331 70.335 68.868 0.227 0.000 0.910 63 T HN 0.533 nan 8.240 nan 0.000 0.501 64 P HA 0.393 nan 4.420 nan 0.000 0.292 64 P C -1.215 175.864 177.300 -0.368 0.000 1.287 64 P CA -0.589 62.369 63.100 -0.236 0.000 0.800 64 P CB 0.562 31.806 31.700 -0.759 0.000 0.945 65 F N 3.046 122.856 119.950 -0.233 0.000 2.366 65 F HA 0.222 4.768 4.527 0.030 0.000 0.366 65 F C 0.478 176.154 175.800 -0.207 0.000 1.096 65 F CA -0.904 56.964 58.000 -0.220 0.000 1.060 65 F CB 0.697 39.638 39.000 -0.098 0.000 1.282 65 F HN 0.277 nan 8.300 nan 0.000 0.450 66 Y N 3.604 123.644 120.300 -0.433 0.000 2.677 66 Y HA 0.346 4.917 4.550 0.034 0.000 0.335 66 Y C 0.407 176.272 175.900 -0.058 0.000 1.162 66 Y CA -1.180 56.711 58.100 -0.349 0.000 1.483 66 Y CB 0.350 38.469 38.460 -0.568 0.000 1.209 66 Y HN 0.641 nan 8.280 nan 0.000 0.528 67 A N 7.066 129.572 122.820 -0.525 0.000 2.770 67 A HA 0.231 4.572 4.320 0.036 0.000 0.292 67 A C 1.164 178.231 177.584 -0.862 0.000 1.604 67 A CA 0.100 51.868 52.037 -0.448 0.000 1.271 67 A CB -1.032 17.878 19.000 -0.149 0.000 1.075 67 A HN 0.895 nan 8.150 nan 0.000 0.573 68 V N 3.526 123.046 119.914 -0.656 0.000 2.428 68 V HA -0.384 3.757 4.120 0.036 0.000 0.255 68 V C 2.742 178.657 176.094 -0.299 0.000 1.080 68 V CA 2.543 64.570 62.300 -0.456 0.000 1.083 68 V CB -0.853 30.875 31.823 -0.158 0.000 0.665 68 V HN 1.058 nan 8.190 nan 0.000 0.461 69 K N -0.122 120.152 120.400 -0.210 0.000 2.211 69 K HA -0.259 4.083 4.320 0.036 0.000 0.204 69 K C 2.221 178.815 176.600 -0.009 0.000 1.047 69 K CA 2.009 58.255 56.287 -0.069 0.000 0.935 69 K CB -1.072 31.436 32.500 0.012 0.000 0.728 69 K HN 0.503 nan 8.250 nan 0.000 0.452 70 C N 1.126 120.321 119.300 -0.174 0.000 2.425 70 C HA -0.003 4.478 4.460 0.036 0.000 0.277 70 C C 0.584 175.340 174.990 -0.391 0.000 1.280 70 C CA 1.095 59.777 59.018 -0.560 0.000 1.744 70 C CB -1.351 26.023 27.740 -0.610 0.000 1.989 70 C HN 0.793 nan 8.230 nan 0.000 0.491 71 N N -0.724 117.871 118.700 -0.174 0.000 3.063 71 N HA 0.096 4.858 4.740 0.036 0.000 0.242 71 N C -1.086 174.415 175.510 -0.016 0.000 1.146 71 N CA 0.044 52.998 53.050 -0.160 0.000 0.974 71 N CB 0.662 38.998 38.487 -0.251 0.000 1.584 71 N HN 0.353 nan 8.380 nan 0.000 0.636 72 D N 1.735 122.087 120.400 -0.079 0.000 2.491 72 D HA -0.004 4.657 4.640 0.036 0.000 0.228 72 D C -0.323 175.931 176.300 -0.077 0.000 1.183 72 D CA -0.212 53.749 54.000 -0.065 0.000 0.827 72 D CB 0.065 40.782 40.800 -0.138 0.000 0.989 72 D HN 0.488 nan 8.370 nan 0.000 0.494 73 D N 0.247 120.636 120.400 -0.018 0.000 2.455 73 D HA -0.152 4.510 4.640 0.036 0.000 0.241 73 D C 0.614 176.995 176.300 0.135 0.000 1.138 73 D CA -0.329 53.720 54.000 0.082 0.000 0.877 73 D CB 0.764 41.700 40.800 0.226 0.000 1.187 73 D HN 0.082 nan 8.370 nan 0.000 0.451 74 W N 3.846 125.156 121.300 0.017 0.000 2.318 74 W HA -0.188 4.493 4.660 0.035 0.000 0.313 74 W C 2.042 178.507 176.519 -0.091 0.000 1.221 74 W CA 0.787 58.107 57.345 -0.041 0.000 1.266 74 W CB -0.346 29.091 29.460 -0.038 0.000 1.150 74 W HN 0.529 nan 8.180 nan 0.000 0.496 75 R N -0.471 120.082 120.500 0.088 0.000 2.115 75 R HA -0.096 4.266 4.340 0.036 0.000 0.230 75 R C 2.139 178.431 176.300 -0.013 0.000 1.111 75 R CA 1.210 57.224 56.100 -0.143 0.000 0.976 75 R CB -1.354 28.510 30.300 -0.726 0.000 0.870 75 R HN 0.047 nan 8.270 nan 0.000 0.445 76 V N 0.712 120.669 119.914 0.071 0.000 2.358 76 V HA -0.195 3.947 4.120 0.036 0.000 0.246 76 V C 2.174 178.273 176.094 0.009 0.000 1.047 76 V CA 1.603 63.932 62.300 0.048 0.000 1.035 76 V CB -0.455 31.413 31.823 0.076 0.000 0.658 76 V HN 0.204 nan 8.190 nan 0.000 0.452 77 L N 0.333 121.612 121.223 0.092 0.000 2.027 77 L HA -0.028 4.333 4.340 0.036 0.000 0.206 77 L C 2.715 179.673 176.870 0.146 0.000 1.074 77 L CA 1.756 56.685 54.840 0.147 0.000 0.745 77 L CB -1.274 40.791 42.059 0.010 0.000 0.898 77 L HN 0.457 nan 8.230 nan 0.000 0.433 78 G N -0.622 108.237 108.800 0.099 0.000 2.440 78 G HA2 -0.243 3.738 3.960 0.036 0.000 0.218 78 G HA3 -0.243 3.738 3.960 0.036 0.000 0.218 78 G C 1.584 176.505 174.900 0.035 0.000 1.154 78 G CA 1.352 46.487 45.100 0.058 0.000 0.767 78 G HN 0.275 nan 8.290 nan 0.000 0.552 79 T N 1.266 115.825 114.554 0.009 0.000 2.708 79 T HA -0.041 4.330 4.350 0.036 0.000 0.266 79 T C 2.431 177.096 174.700 -0.058 0.000 1.037 79 T CA 0.980 63.068 62.100 -0.020 0.000 1.146 79 T CB -0.217 68.638 68.868 -0.023 0.000 0.865 79 T HN 0.149 nan 8.240 nan 0.000 0.435 80 L N 0.623 121.787 121.223 -0.099 0.000 2.093 80 L HA -0.061 4.300 4.340 0.036 0.000 0.208 80 L C 2.975 179.732 176.870 -0.189 0.000 1.085 80 L CA 1.035 55.709 54.840 -0.277 0.000 0.755 80 L CB -0.631 41.148 42.059 -0.468 0.000 0.904 80 L HN 0.238 nan 8.230 nan 0.000 0.435 81 A N 0.176 123.064 122.820 0.113 0.000 1.845 81 A HA -0.220 4.121 4.320 0.036 0.000 0.215 81 A C 2.545 180.138 177.584 0.015 0.000 1.195 81 A CA 1.862 53.998 52.037 0.165 0.000 0.616 81 A CB -0.930 18.201 19.000 0.220 0.000 0.832 81 A HN 0.383 nan 8.150 nan 0.000 0.443 82 A N -0.416 122.408 122.820 0.007 0.000 1.986 82 A HA -0.076 4.265 4.320 0.036 0.000 0.220 82 A C 1.949 179.529 177.584 -0.007 0.000 1.171 82 A CA 1.554 53.589 52.037 -0.003 0.000 0.640 82 A CB -0.676 18.322 19.000 -0.004 0.000 0.811 82 A HN 0.497 nan 8.150 nan 0.000 0.451 83 L N -0.743 120.454 121.223 -0.043 0.000 2.675 83 L HA 0.125 4.486 4.340 0.036 0.000 0.238 83 L C 1.535 178.415 176.870 0.016 0.000 1.155 83 L CA 0.434 55.276 54.840 0.003 0.000 0.881 83 L CB -0.568 41.420 42.059 -0.119 0.000 1.008 83 L HN 0.589 nan 8.230 nan 0.000 0.443 84 G N 0.186 108.954 108.800 -0.053 0.000 2.198 84 G HA2 -0.273 3.708 3.960 0.036 0.000 0.257 84 G HA3 -0.273 3.708 3.960 0.036 0.000 0.257 84 G C 0.300 175.093 174.900 -0.179 0.000 1.042 84 G CA 0.505 45.570 45.100 -0.057 0.000 0.791 84 G HN 0.290 nan 8.290 nan 0.000 0.502 85 T N -0.724 113.600 114.554 -0.382 0.000 2.902 85 T HA 0.687 5.058 4.350 0.036 0.000 0.280 85 T C 1.037 175.247 174.700 -0.816 0.000 0.992 85 T CA 0.689 62.403 62.100 -0.642 0.000 1.015 85 T CB 1.102 69.414 68.868 -0.927 0.000 1.044 85 T HN 1.118 nan 8.240 nan 0.000 0.520 86 G N 0.794 108.936 108.800 -1.095 0.000 2.461 86 G HA2 0.647 4.629 3.960 0.036 0.000 0.329 86 G HA3 0.647 4.629 3.960 0.036 0.000 0.329 86 G C -1.501 172.748 174.900 -1.086 0.000 1.170 86 G CA -0.592 43.708 45.100 -1.333 0.000 0.935 86 G HN 0.562 nan 8.290 nan 0.000 0.492 87 F N -0.169 119.681 119.950 -0.165 0.000 2.467 87 F HA 0.297 4.846 4.527 0.037 0.000 0.336 87 F C -0.228 175.685 175.800 0.188 0.000 1.123 87 F CA -0.919 57.101 58.000 0.034 0.000 0.964 87 F CB 2.462 41.459 39.000 -0.005 0.000 1.136 87 F HN 0.354 nan 8.300 nan 0.000 0.447 88 D N 3.462 124.005 120.400 0.238 0.000 2.468 88 D HA 0.250 4.911 4.640 0.036 0.000 0.218 88 D C -0.841 175.476 176.300 0.028 0.000 1.155 88 D CA -0.091 53.989 54.000 0.133 0.000 0.924 88 D CB 0.176 41.021 40.800 0.074 0.000 1.029 88 D HN 0.381 nan 8.370 nan 0.000 0.515 89 C N 2.989 122.292 119.300 0.005 0.000 2.401 89 C HA 0.751 5.232 4.460 0.036 0.000 0.365 89 C C 1.369 176.272 174.990 -0.145 0.000 1.250 89 C CA -0.557 58.394 59.018 -0.113 0.000 2.131 89 C CB 0.569 28.196 27.740 -0.189 0.000 2.445 89 C HN 0.769 nan 8.230 nan 0.000 0.550 90 A N 1.860 124.592 122.820 -0.147 0.000 2.571 90 A HA 0.556 4.898 4.320 0.036 0.000 0.274 90 A C 0.498 178.046 177.584 -0.060 0.000 1.196 90 A CA 0.265 52.280 52.037 -0.037 0.000 0.957 90 A CB -0.098 18.896 19.000 -0.010 0.000 1.150 90 A HN 1.072 nan 8.150 nan 0.000 0.539 91 S N -0.926 114.590 115.700 -0.307 0.000 2.615 91 S HA 0.274 4.766 4.470 0.036 0.000 0.269 91 S C 0.519 174.845 174.600 -0.457 0.000 1.161 91 S CA -0.049 57.960 58.200 -0.319 0.000 0.817 91 S CB 0.479 63.538 63.200 -0.235 0.000 1.131 91 S HN 0.261 nan 8.310 nan 0.000 0.467 92 N N 0.947 119.369 118.700 -0.464 0.000 2.244 92 N HA -0.135 4.626 4.740 0.036 0.000 0.183 92 N C 1.434 176.804 175.510 -0.233 0.000 1.016 92 N CA 2.173 55.065 53.050 -0.263 0.000 0.866 92 N CB -1.419 36.856 38.487 -0.354 0.000 0.980 92 N HN 0.818 nan 8.380 nan 0.000 0.430 93 T N -0.837 113.549 114.554 -0.280 0.000 2.812 93 T HA 0.012 4.383 4.350 0.036 0.000 0.264 93 T C 1.722 176.315 174.700 -0.178 0.000 1.042 93 T CA 0.841 62.810 62.100 -0.218 0.000 1.140 93 T CB -0.317 68.430 68.868 -0.201 0.000 0.870 93 T HN 0.243 nan 8.240 nan 0.000 0.445 94 E N 1.033 121.115 120.200 -0.197 0.000 2.110 94 E HA -0.029 4.342 4.350 0.036 0.000 0.193 94 E C 2.163 178.662 176.600 -0.169 0.000 0.988 94 E CA 1.048 57.335 56.400 -0.188 0.000 0.804 94 E CB -0.368 29.217 29.700 -0.192 0.000 0.745 94 E HN 0.534 nan 8.360 nan 0.000 0.458 95 I N 1.025 121.500 120.570 -0.157 0.000 2.202 95 I HA -0.299 3.893 4.170 0.036 0.000 0.242 95 I C 2.815 178.926 176.117 -0.010 0.000 1.091 95 I CA 1.152 62.391 61.300 -0.102 0.000 1.368 95 I CB -0.285 37.651 38.000 -0.107 0.000 1.058 95 I HN 0.154 nan 8.210 nan 0.000 0.410 96 Q N 1.186 121.045 119.800 0.097 0.000 2.124 96 Q HA -0.262 4.100 4.340 0.036 0.000 0.202 96 Q C 2.365 178.353 176.000 -0.021 0.000 0.977 96 Q CA 1.582 57.454 55.803 0.115 0.000 0.850 96 Q CB 0.004 28.777 28.738 0.058 0.000 0.901 96 Q HN 0.365 nan 8.270 nan 0.000 0.429 97 R N -0.545 119.891 120.500 -0.106 0.000 2.062 97 R HA -0.119 4.242 4.340 0.036 0.000 0.231 97 R C 2.251 178.447 176.300 -0.173 0.000 1.136 97 R CA 1.599 57.593 56.100 -0.177 0.000 0.948 97 R CB -0.201 29.946 30.300 -0.255 0.000 0.845 97 R HN 0.175 nan 8.270 nan 0.000 0.430 98 V N 1.480 121.262 119.914 -0.221 0.000 2.287 98 V HA -0.260 3.882 4.120 0.036 0.000 0.248 98 V C 2.446 178.426 176.094 -0.190 0.000 1.053 98 V CA 1.723 63.830 62.300 -0.323 0.000 1.027 98 V CB -0.575 31.018 31.823 -0.383 0.000 0.646 98 V HN 0.334 nan 8.190 nan 0.000 0.447 99 R N 0.611 121.047 120.500 -0.105 0.000 2.159 99 R HA -0.090 4.271 4.340 0.036 0.000 0.237 99 R C 2.359 178.648 176.300 -0.018 0.000 1.131 99 R CA 1.302 57.371 56.100 -0.051 0.000 0.982 99 R CB -1.346 28.934 30.300 -0.032 0.000 0.868 99 R HN 0.601 nan 8.270 nan 0.000 0.453 100 G N 1.461 110.258 108.800 -0.004 0.000 2.443 100 G HA2 -0.161 3.820 3.960 0.036 0.000 0.219 100 G HA3 -0.161 3.820 3.960 0.036 0.000 0.219 100 G C 1.346 176.301 174.900 0.092 0.000 1.131 100 G CA 0.477 45.612 45.100 0.059 0.000 0.775 100 G HN 0.492 nan 8.290 nan 0.000 0.547 101 I N -2.461 118.149 120.570 0.067 0.000 3.812 101 I HA 0.503 4.694 4.170 0.036 0.000 0.319 101 I C 1.369 177.489 176.117 0.006 0.000 1.353 101 I CA 0.349 61.690 61.300 0.068 0.000 1.170 101 I CB -0.181 37.872 38.000 0.088 0.000 1.057 101 I HN 0.172 nan 8.210 nan 0.000 0.411 102 G N 1.161 109.962 108.800 0.002 0.000 2.205 102 G HA2 -0.249 3.732 3.960 0.036 0.000 0.261 102 G HA3 -0.249 3.732 3.960 0.036 0.000 0.261 102 G C 0.270 175.169 174.900 -0.002 0.000 0.980 102 G CA 0.145 45.245 45.100 -0.001 0.000 0.632 102 G HN 0.339 nan 8.290 nan 0.000 0.533 103 V N 3.847 123.749 119.914 -0.020 0.000 2.599 103 V HA 0.317 4.459 4.120 0.036 0.000 0.300 103 V C -0.793 175.311 176.094 0.016 0.000 1.034 103 V CA -0.333 61.970 62.300 0.005 0.000 1.115 103 V CB 0.967 32.769 31.823 -0.034 0.000 0.934 103 V HN 0.343 nan 8.190 nan 0.000 0.485 104 P HA 0.233 nan 4.420 nan 0.000 0.279 104 P C -2.356 174.976 177.300 0.054 0.000 1.239 104 P CA -1.854 61.269 63.100 0.039 0.000 0.789 104 P CB 0.923 32.649 31.700 0.043 0.000 0.933 105 P HA -0.232 nan 4.420 nan 0.000 0.218 105 P C 1.211 178.562 177.300 0.086 0.000 1.154 105 P CA 1.813 64.939 63.100 0.043 0.000 0.872 105 P CB -0.124 31.591 31.700 0.025 0.000 0.790 106 E N -0.187 120.068 120.200 0.092 0.000 2.171 106 E HA -0.186 4.185 4.350 0.036 0.000 0.197 106 E C 1.432 178.148 176.600 0.193 0.000 0.997 106 E CA 1.164 57.638 56.400 0.122 0.000 0.810 106 E CB -0.701 29.062 29.700 0.105 0.000 0.738 106 E HN 0.355 nan 8.360 nan 0.000 0.467 107 K N 0.237 120.750 120.400 0.188 0.000 2.505 107 K HA 0.167 4.509 4.320 0.036 0.000 0.192 107 K C -0.094 176.749 176.600 0.404 0.000 1.025 107 K CA 0.116 56.545 56.287 0.235 0.000 1.086 107 K CB 0.195 32.753 32.500 0.097 0.000 0.840 107 K HN 0.150 nan 8.250 nan 0.000 0.514 108 I N 1.167 121.941 120.570 0.341 0.000 2.493 108 I HA 0.336 4.527 4.170 0.036 0.000 0.298 108 I C -0.325 175.912 176.117 0.200 0.000 0.998 108 I CA -0.905 60.574 61.300 0.299 0.000 1.137 108 I CB 1.869 39.950 38.000 0.136 0.000 1.310 108 I HN -0.137 nan 8.210 nan 0.000 0.445 109 I N 5.422 126.077 120.570 0.141 0.000 2.439 109 I HA 0.149 4.341 4.170 0.036 0.000 0.285 109 I C -1.032 175.123 176.117 0.063 0.000 1.021 109 I CA -0.758 60.533 61.300 -0.015 0.000 1.091 109 I CB 1.626 39.474 38.000 -0.253 0.000 1.242 109 I HN 0.484 nan 8.210 nan 0.000 0.439 110 Y N 6.560 126.820 120.300 -0.066 0.000 2.530 110 Y HA 0.266 4.836 4.550 0.034 0.000 0.340 110 Y C 1.064 176.909 175.900 -0.091 0.000 1.247 110 Y CA -1.084 56.976 58.100 -0.066 0.000 1.727 110 Y CB 0.394 38.809 38.460 -0.074 0.000 1.613 110 Y HN 0.627 nan 8.280 nan 0.000 0.464 111 A N 4.137 127.050 122.820 0.156 0.000 2.310 111 A HA -0.001 4.341 4.320 0.036 0.000 0.230 111 A C 0.763 178.313 177.584 -0.056 0.000 1.294 111 A CA -0.217 51.825 52.037 0.008 0.000 0.898 111 A CB -0.954 18.027 19.000 -0.030 0.000 0.917 111 A HN 0.786 nan 8.150 nan 0.000 0.491 112 N N 0.409 119.123 118.700 0.024 0.000 2.426 112 N HA 0.269 5.030 4.740 0.036 0.000 0.257 112 N C -2.066 173.283 175.510 -0.268 0.000 1.002 112 N CA -1.919 51.056 53.050 -0.125 0.000 0.942 112 N CB 1.527 40.080 38.487 0.109 0.000 1.112 112 N HN -0.083 nan 8.380 nan 0.000 0.499 113 P HA -0.105 nan 4.420 nan 0.000 0.213 113 P C -0.283 176.954 177.300 -0.104 0.000 1.170 113 P CA 0.886 63.788 63.100 -0.330 0.000 0.902 113 P CB 0.242 31.600 31.700 -0.569 0.000 0.789 114 C N 1.353 120.664 119.300 0.018 0.000 2.203 114 C HA 0.351 4.833 4.460 0.036 0.000 0.325 114 C C 0.448 175.479 174.990 0.068 0.000 1.156 114 C CA -0.705 58.379 59.018 0.111 0.000 1.597 114 C CB -1.352 26.537 27.740 0.249 0.000 2.148 114 C HN 0.150 nan 8.230 nan 0.000 0.472 115 K N 1.712 122.104 120.400 -0.013 0.000 2.156 115 K HA 0.422 4.764 4.320 0.036 0.000 0.254 115 K C -0.176 176.447 176.600 0.039 0.000 0.950 115 K CA -0.386 55.904 56.287 0.005 0.000 0.849 115 K CB 1.361 33.729 32.500 -0.221 0.000 1.100 115 K HN 0.661 nan 8.250 nan 0.000 0.434 116 Q N 2.944 122.807 119.800 0.104 0.000 2.297 116 Q HA 0.058 4.419 4.340 0.036 0.000 0.267 116 Q C 0.621 176.580 176.000 -0.067 0.000 1.006 116 Q CA 0.018 55.786 55.803 -0.059 0.000 0.896 116 Q CB 0.579 29.133 28.738 -0.308 0.000 1.186 116 Q HN 0.676 nan 8.270 nan 0.000 0.392 117 I N 2.502 123.036 120.570 -0.059 0.000 2.143 117 I HA -0.432 3.760 4.170 0.036 0.000 0.245 117 I C 2.281 178.399 176.117 0.002 0.000 1.068 117 I CA 1.913 63.200 61.300 -0.021 0.000 1.326 117 I CB -0.549 37.438 38.000 -0.022 0.000 1.028 117 I HN 0.811 nan 8.210 nan 0.000 0.412 118 S N -0.237 115.425 115.700 -0.063 0.000 2.419 118 S HA -0.223 4.269 4.470 0.036 0.000 0.233 118 S C 1.901 176.583 174.600 0.137 0.000 1.016 118 S CA 1.129 59.326 58.200 -0.005 0.000 0.974 118 S CB -0.585 62.569 63.200 -0.076 0.000 0.786 118 S HN 0.461 nan 8.310 nan 0.000 0.492 119 H N 1.813 120.962 119.070 0.132 0.000 2.307 119 H HA 0.229 4.807 4.556 0.036 0.000 0.303 119 H C 2.258 177.756 175.328 0.283 0.000 1.073 119 H CA 1.178 57.362 56.048 0.226 0.000 1.338 119 H CB -0.795 29.119 29.762 0.252 0.000 1.389 119 H HN 0.379 nan 8.280 nan 0.000 0.503 120 I N 0.623 121.363 120.570 0.284 0.000 2.236 120 I HA -0.329 3.862 4.170 0.036 0.000 0.249 120 I C 2.750 178.972 176.117 0.175 0.000 1.102 120 I CA 1.371 62.752 61.300 0.135 0.000 1.365 120 I CB -0.263 37.746 38.000 0.015 0.000 1.051 120 I HN 0.150 nan 8.210 nan 0.000 0.420 121 R N 0.011 120.625 120.500 0.189 0.000 2.075 121 R HA -0.237 4.125 4.340 0.036 0.000 0.232 121 R C 2.528 178.957 176.300 0.216 0.000 1.126 121 R CA 1.579 57.788 56.100 0.181 0.000 0.963 121 R CB -0.378 30.008 30.300 0.143 0.000 0.858 121 R HN 0.306 nan 8.270 nan 0.000 0.435 122 Y N 0.662 121.047 120.300 0.143 0.000 2.200 122 Y HA -0.119 4.453 4.550 0.037 0.000 0.290 122 Y C 2.027 177.989 175.900 0.104 0.000 1.137 122 Y CA 1.250 59.419 58.100 0.114 0.000 1.163 122 Y CB -0.590 37.937 38.460 0.113 0.000 0.988 122 Y HN 0.166 nan 8.280 nan 0.000 0.518 123 A N 0.821 123.685 122.820 0.074 0.000 1.865 123 A HA -0.258 4.084 4.320 0.036 0.000 0.217 123 A C 2.445 180.003 177.584 -0.042 0.000 1.191 123 A CA 2.048 54.074 52.037 -0.019 0.000 0.623 123 A CB -0.973 18.154 19.000 0.212 0.000 0.826 123 A HN 0.537 nan 8.150 nan 0.000 0.444 124 R N -0.364 120.190 120.500 0.090 0.000 2.094 124 R HA -0.217 4.145 4.340 0.036 0.000 0.239 124 R C 1.363 177.728 176.300 0.109 0.000 1.137 124 R CA 2.172 58.454 56.100 0.304 0.000 0.943 124 R CB -0.512 30.074 30.300 0.475 0.000 0.850 124 R HN 0.455 nan 8.270 nan 0.000 0.433 125 D N -0.371 120.044 120.400 0.025 0.000 2.309 125 D HA -0.062 4.599 4.640 0.036 0.000 0.212 125 D C 1.364 177.597 176.300 -0.113 0.000 0.968 125 D CA 1.017 55.000 54.000 -0.028 0.000 0.882 125 D CB 0.077 40.877 40.800 -0.001 0.000 0.918 125 D HN 0.175 nan 8.370 nan 0.000 0.503 126 S N -1.293 114.276 115.700 -0.218 0.000 2.535 126 S HA 0.304 4.796 4.470 0.036 0.000 0.214 126 S C 1.589 176.125 174.600 -0.106 0.000 0.980 126 S CA 0.436 58.487 58.200 -0.248 0.000 0.907 126 S CB 0.979 63.889 63.200 -0.482 0.000 0.790 126 S HN 0.409 nan 8.310 nan 0.000 0.510 127 G N 1.111 109.891 108.800 -0.034 0.000 2.157 127 G HA2 -0.232 3.749 3.960 0.036 0.000 0.239 127 G HA3 -0.232 3.749 3.960 0.036 0.000 0.239 127 G C 0.072 174.995 174.900 0.038 0.000 0.982 127 G CA -0.063 45.049 45.100 0.020 0.000 0.650 127 G HN 0.395 nan 8.290 nan 0.000 0.527 128 V N 1.879 121.798 119.914 0.008 0.000 2.387 128 V HA 0.308 4.450 4.120 0.036 0.000 0.260 128 V C 0.586 176.678 176.094 -0.004 0.000 1.054 128 V CA 0.354 62.660 62.300 0.011 0.000 0.967 128 V CB 1.249 33.065 31.823 -0.011 0.000 1.036 128 V HN 0.279 nan 8.190 nan 0.000 0.481 129 D N 2.865 123.293 120.400 0.047 0.000 2.369 129 D HA 0.104 4.766 4.640 0.036 0.000 0.211 129 D C 0.302 176.618 176.300 0.026 0.000 1.077 129 D CA 0.419 54.468 54.000 0.081 0.000 0.842 129 D CB 1.231 42.142 40.800 0.184 0.000 0.947 129 D HN 0.391 nan 8.370 nan 0.000 0.509 130 V N 2.162 122.081 119.914 0.008 0.000 2.370 130 V HA 0.439 4.580 4.120 0.036 0.000 0.283 130 V C 0.144 176.226 176.094 -0.020 0.000 1.023 130 V CA -0.219 62.074 62.300 -0.012 0.000 0.857 130 V CB 1.391 33.189 31.823 -0.041 0.000 0.985 130 V HN -0.065 nan 8.190 nan 0.000 0.443 131 M N 3.533 123.112 119.600 -0.036 0.000 2.593 131 M HA 0.587 5.088 4.480 0.036 0.000 0.290 131 M C -0.187 176.096 176.300 -0.028 0.000 1.244 131 M CA -0.552 54.713 55.300 -0.059 0.000 0.857 131 M CB 2.887 35.386 32.600 -0.169 0.000 1.738 131 M HN 0.669 nan 8.290 nan 0.000 0.461 132 T N -0.954 113.562 114.554 -0.064 0.000 2.937 132 T HA 0.930 5.301 4.350 0.036 0.000 0.283 132 T C -0.728 173.990 174.700 0.030 0.000 1.012 132 T CA -0.589 61.468 62.100 -0.072 0.000 0.997 132 T CB 1.628 70.391 68.868 -0.174 0.000 1.136 132 T HN 0.700 nan 8.240 nan 0.000 0.551 133 F N -1.055 118.807 119.950 -0.147 0.000 2.770 133 F HA 0.627 5.174 4.527 0.034 0.000 0.313 133 F C -1.334 174.419 175.800 -0.077 0.000 1.154 133 F CA -0.987 56.941 58.000 -0.120 0.000 0.923 133 F CB 1.048 39.982 39.000 -0.111 0.000 1.301 133 F HN 0.624 nan 8.300 nan 0.000 0.449 134 D N -0.215 120.222 120.400 0.061 0.000 2.567 134 D HA 0.280 4.942 4.640 0.036 0.000 0.268 134 D C -0.452 175.937 176.300 0.148 0.000 1.448 134 D CA 0.249 54.245 54.000 -0.008 0.000 0.811 134 D CB 0.040 40.849 40.800 0.015 0.000 1.192 134 D HN 1.055 nan 8.370 nan 0.000 0.488 135 C N -1.786 117.675 119.300 0.268 0.000 3.285 135 C HA 0.644 5.125 4.460 0.036 0.000 0.325 135 C C 1.660 176.736 174.990 0.144 0.000 1.304 135 C CA -0.664 58.465 59.018 0.184 0.000 1.319 135 C CB 1.086 28.908 27.740 0.137 0.000 1.640 135 C HN -0.075 nan 8.230 nan 0.000 0.477 136 V N 1.904 121.855 119.914 0.062 0.000 2.332 136 V HA -0.247 3.895 4.120 0.036 0.000 0.248 136 V C 2.391 178.459 176.094 -0.043 0.000 1.055 136 V CA 3.065 65.341 62.300 -0.040 0.000 1.038 136 V CB -0.974 30.808 31.823 -0.068 0.000 0.651 136 V HN 1.085 nan 8.190 nan 0.000 0.450 137 D N -0.138 120.266 120.400 0.007 0.000 2.310 137 D HA -0.220 4.441 4.640 0.036 0.000 0.212 137 D C 1.862 178.150 176.300 -0.020 0.000 0.965 137 D CA 1.076 55.074 54.000 -0.004 0.000 0.879 137 D CB -0.201 40.610 40.800 0.018 0.000 0.921 137 D HN 0.425 nan 8.370 nan 0.000 0.510 138 E N 0.507 120.702 120.200 -0.009 0.000 2.106 138 E HA -0.086 4.286 4.350 0.036 0.000 0.192 138 E C 1.984 178.512 176.600 -0.119 0.000 0.984 138 E CA 0.854 57.239 56.400 -0.027 0.000 0.806 138 E CB -0.333 29.395 29.700 0.046 0.000 0.750 138 E HN 0.447 nan 8.360 nan 0.000 0.458 139 L N 0.460 121.558 121.223 -0.208 0.000 2.042 139 L HA -0.200 4.162 4.340 0.036 0.000 0.210 139 L C 2.356 179.125 176.870 -0.169 0.000 1.076 139 L CA 1.663 56.322 54.840 -0.302 0.000 0.749 139 L CB -0.495 41.333 42.059 -0.386 0.000 0.893 139 L HN 0.216 nan 8.230 nan 0.000 0.432 140 E N 0.260 120.393 120.200 -0.112 0.000 2.058 140 E HA -0.243 4.129 4.350 0.036 0.000 0.194 140 E C 2.184 178.750 176.600 -0.057 0.000 0.997 140 E CA 1.219 57.577 56.400 -0.070 0.000 0.801 140 E CB -0.094 29.579 29.700 -0.044 0.000 0.746 140 E HN 0.450 nan 8.360 nan 0.000 0.450 141 K N 0.642 121.010 120.400 -0.053 0.000 2.063 141 K HA -0.141 4.201 4.320 0.036 0.000 0.208 141 K C 2.292 178.869 176.600 -0.038 0.000 1.048 141 K CA 1.361 57.625 56.287 -0.038 0.000 0.928 141 K CB -0.227 32.252 32.500 -0.035 0.000 0.713 141 K HN -0.006 nan 8.250 nan 0.000 0.442 142 V N 1.577 121.453 119.914 -0.065 0.000 2.255 142 V HA -0.286 3.855 4.120 0.036 0.000 0.247 142 V C 2.445 178.524 176.094 -0.025 0.000 1.051 142 V CA 2.073 64.345 62.300 -0.047 0.000 1.018 142 V CB -0.882 30.878 31.823 -0.106 0.000 0.641 142 V HN 0.376 nan 8.190 nan 0.000 0.445 143 A N -0.263 122.524 122.820 -0.055 0.000 1.927 143 A HA -0.313 4.029 4.320 0.036 0.000 0.220 143 A C 2.212 179.780 177.584 -0.027 0.000 1.185 143 A CA 2.508 54.519 52.037 -0.044 0.000 0.639 143 A CB -0.495 18.472 19.000 -0.054 0.000 0.820 143 A HN 0.503 nan 8.150 nan 0.000 0.451 144 K N -1.215 119.173 120.400 -0.021 0.000 2.305 144 K HA 0.037 4.378 4.320 0.036 0.000 0.199 144 K C 1.645 178.245 176.600 -0.001 0.000 1.047 144 K CA 1.595 57.875 56.287 -0.013 0.000 0.976 144 K CB 0.078 32.570 32.500 -0.012 0.000 0.765 144 K HN 0.609 nan 8.250 nan 0.000 0.474 145 T N -2.121 112.441 114.554 0.015 0.000 3.026 145 T HA 0.086 4.457 4.350 0.036 0.000 0.245 145 T C 0.185 174.935 174.700 0.085 0.000 1.004 145 T CA 0.114 62.240 62.100 0.044 0.000 1.069 145 T CB 0.206 69.105 68.868 0.053 0.000 1.005 145 T HN 0.073 nan 8.240 nan 0.000 0.472 146 H N 1.511 120.568 119.070 -0.022 0.000 2.490 146 H HA 0.277 4.854 4.556 0.035 0.000 0.230 146 H C -2.562 172.748 175.328 -0.029 0.000 1.417 146 H CA -1.636 54.401 56.048 -0.018 0.000 1.449 146 H CB 1.644 31.397 29.762 -0.014 0.000 1.649 146 H HN -0.006 nan 8.280 nan 0.000 0.519 147 P HA -0.130 nan 4.420 nan 0.000 0.214 147 P C 0.636 177.915 177.300 -0.035 0.000 1.163 147 P CA 1.372 64.443 63.100 -0.048 0.000 0.889 147 P CB 0.308 31.969 31.700 -0.065 0.000 0.790 148 K N -0.400 119.940 120.400 -0.100 0.000 2.790 148 K HA 0.327 4.668 4.320 0.036 0.000 0.229 148 K C 0.283 176.914 176.600 0.052 0.000 1.040 148 K CA -0.376 55.884 56.287 -0.045 0.000 1.211 148 K CB -0.238 32.215 32.500 -0.079 0.000 1.002 148 K HN 0.085 nan 8.250 nan 0.000 0.479 149 A N 1.663 124.596 122.820 0.189 0.000 2.328 149 A HA 0.201 4.543 4.320 0.036 0.000 0.284 149 A C -0.330 177.335 177.584 0.136 0.000 1.160 149 A CA -0.594 51.634 52.037 0.319 0.000 0.818 149 A CB 0.343 19.607 19.000 0.440 0.000 1.087 149 A HN 0.230 nan 8.150 nan 0.000 0.504 150 K N 2.875 123.343 120.400 0.114 0.000 2.349 150 K HA 0.292 4.633 4.320 0.036 0.000 0.289 150 K C -0.641 175.994 176.600 0.059 0.000 1.064 150 K CA 0.068 56.407 56.287 0.087 0.000 0.947 150 K CB 0.474 33.030 32.500 0.093 0.000 1.007 150 K HN 0.577 nan 8.250 nan 0.000 0.478 151 M N 3.075 122.716 119.600 0.070 0.000 2.268 151 M HA 0.286 4.788 4.480 0.036 0.000 0.344 151 M C -0.391 176.015 176.300 0.176 0.000 1.106 151 M CA -0.961 54.423 55.300 0.140 0.000 1.010 151 M CB 1.473 34.136 32.600 0.105 0.000 1.649 151 M HN 0.199 nan 8.290 nan 0.000 0.443 152 V N 4.427 124.402 119.914 0.103 0.000 2.435 152 V HA 0.375 4.516 4.120 0.036 0.000 0.290 152 V C -0.411 175.443 176.094 -0.399 0.000 1.030 152 V CA -0.928 61.317 62.300 -0.091 0.000 0.881 152 V CB 1.923 33.665 31.823 -0.136 0.000 0.983 152 V HN 0.709 nan 8.190 nan 0.000 0.445 153 L N 6.092 126.995 121.223 -0.533 0.000 2.295 153 L HA 0.455 4.816 4.340 0.036 0.000 0.288 153 L C 0.331 176.914 176.870 -0.479 0.000 1.079 153 L CA 0.143 54.437 54.840 -0.910 0.000 0.830 153 L CB 0.421 42.114 42.059 -0.611 0.000 1.200 153 L HN 0.709 nan 8.230 nan 0.000 0.438 154 R N 6.122 126.343 120.500 -0.464 0.000 2.340 154 R HA 0.548 4.909 4.340 0.036 0.000 0.300 154 R C -0.372 175.855 176.300 -0.122 0.000 1.069 154 R CA -0.419 55.550 56.100 -0.218 0.000 0.984 154 R CB 0.480 30.666 30.300 -0.189 0.000 1.003 154 R HN 0.835 nan 8.270 nan 0.000 0.459 155 I N 0.470 121.038 120.570 -0.003 0.000 3.076 155 I HA 0.494 4.686 4.170 0.036 0.000 0.313 155 I C -0.244 175.917 176.117 0.072 0.000 1.053 155 I CA -1.143 60.182 61.300 0.043 0.000 1.048 155 I CB 2.043 40.096 38.000 0.087 0.000 1.264 155 I HN 0.639 nan 8.210 nan 0.000 0.498 156 S N 1.534 117.265 115.700 0.051 0.000 2.523 156 S HA 0.397 4.888 4.470 0.036 0.000 0.275 156 S C 0.273 174.865 174.600 -0.014 0.000 1.281 156 S CA -0.252 57.966 58.200 0.030 0.000 1.050 156 S CB 0.566 63.778 63.200 0.019 0.000 0.937 156 S HN 0.865 nan 8.310 nan 0.000 0.492 169 K N -0.329 119.977 120.400 -0.158 0.000 2.186 169 K HA 0.238 4.580 4.320 0.036 0.000 0.202 169 K C 0.183 176.496 176.600 -0.478 0.000 1.052 169 K CA 1.064 57.127 56.287 -0.372 0.000 0.965 169 K CB 0.135 32.321 32.500 -0.523 0.000 0.746 169 K HN 0.465 nan 8.250 nan 0.000 0.457 170 F N -0.853 119.081 119.950 -0.026 0.000 2.626 170 F HA 0.434 4.984 4.527 0.037 0.000 0.311 170 F C -0.356 175.432 175.800 -0.019 0.000 1.088 170 F CA -0.586 57.400 58.000 -0.024 0.000 0.949 170 F CB 2.706 41.683 39.000 -0.038 0.000 1.322 170 F HN 0.099 nan 8.300 nan 0.000 0.461 171 G N 1.633 110.560 108.800 0.211 0.000 3.383 171 G HA2 0.307 4.289 3.960 0.036 0.000 0.685 171 G HA3 0.307 4.289 3.960 0.036 0.000 0.685 171 G C -0.953 173.988 174.900 0.069 0.000 1.104 171 G CA -0.742 44.415 45.100 0.095 0.000 0.957 171 G HN 1.070 nan 8.290 nan 0.000 0.461 172 A N 3.021 125.864 122.820 0.039 0.000 2.425 172 A HA 0.642 4.984 4.320 0.036 0.000 0.249 172 A C 0.937 178.554 177.584 0.055 0.000 1.084 172 A CA 0.258 52.325 52.037 0.050 0.000 0.781 172 A CB 0.415 19.436 19.000 0.034 0.000 1.019 172 A HN 0.804 nan 8.150 nan 0.000 0.490 173 K N 1.439 121.878 120.400 0.064 0.000 2.258 173 K HA 0.200 4.542 4.320 0.036 0.000 0.264 173 K C 1.144 177.794 176.600 0.085 0.000 1.007 173 K CA -0.388 55.934 56.287 0.060 0.000 0.941 173 K CB 0.908 33.439 32.500 0.051 0.000 0.966 173 K HN 0.443 nan 8.250 nan 0.000 0.480 174 V N 2.329 122.294 119.914 0.086 0.000 2.332 174 V HA -0.258 3.884 4.120 0.036 0.000 0.248 174 V C 1.662 177.859 176.094 0.172 0.000 1.055 174 V CA 1.842 64.228 62.300 0.143 0.000 1.038 174 V CB -0.676 31.213 31.823 0.109 0.000 0.651 174 V HN 0.751 nan 8.190 nan 0.000 0.450 175 E N 0.555 120.826 120.200 0.119 0.000 2.209 175 E HA -0.205 4.167 4.350 0.036 0.000 0.196 175 E C 1.518 178.203 176.600 0.142 0.000 0.993 175 E CA 1.488 57.960 56.400 0.121 0.000 0.819 175 E CB -0.212 29.531 29.700 0.072 0.000 0.745 175 E HN 0.649 nan 8.360 nan 0.000 0.477 176 D N -0.709 119.778 120.400 0.145 0.000 2.349 176 D HA 0.045 4.706 4.640 0.036 0.000 0.214 176 D C 1.172 177.596 176.300 0.207 0.000 1.063 176 D CA 0.085 54.200 54.000 0.192 0.000 0.847 176 D CB -0.048 40.860 40.800 0.179 0.000 0.933 176 D HN 0.211 nan 8.370 nan 0.000 0.513 177 C N 0.784 120.184 119.300 0.166 0.000 2.440 177 C HA -0.057 4.424 4.460 0.036 0.000 0.278 177 C C 2.701 177.764 174.990 0.120 0.000 1.295 177 C CA 0.344 59.440 59.018 0.129 0.000 1.738 177 C CB -0.579 27.235 27.740 0.124 0.000 1.987 177 C HN 0.368 nan 8.230 nan 0.000 0.492 178 R N 0.169 120.759 120.500 0.150 0.000 2.080 178 R HA -0.192 4.169 4.340 0.036 0.000 0.236 178 R C 2.189 178.590 176.300 0.169 0.000 1.137 178 R CA 2.115 58.296 56.100 0.135 0.000 0.943 178 R CB -0.710 29.675 30.300 0.142 0.000 0.846 178 R HN 0.466 nan 8.270 nan 0.000 0.431 179 F N 1.448 121.441 119.950 0.071 0.000 2.126 179 F HA -0.178 4.371 4.527 0.037 0.000 0.299 179 F C 1.855 177.700 175.800 0.074 0.000 1.096 179 F CA 1.475 59.515 58.000 0.066 0.000 1.255 179 F CB -0.301 38.733 39.000 0.058 0.000 0.997 179 F HN 0.045 nan 8.300 nan 0.000 0.479 180 I N -0.240 120.257 120.570 -0.122 0.000 2.179 180 I HA -0.335 3.857 4.170 0.036 0.000 0.242 180 I C 2.439 178.478 176.117 -0.130 0.000 1.088 180 I CA 1.381 62.568 61.300 -0.189 0.000 1.357 180 I CB -0.624 37.399 38.000 0.038 0.000 1.051 180 I HN 0.180 nan 8.210 nan 0.000 0.409 181 L N 0.422 121.627 121.223 -0.030 0.000 2.017 181 L HA -0.230 4.131 4.340 0.036 0.000 0.208 181 L C 2.541 179.490 176.870 0.131 0.000 1.073 181 L CA 1.576 56.420 54.840 0.008 0.000 0.745 181 L CB -0.636 41.454 42.059 0.052 0.000 0.894 181 L HN 0.230 nan 8.230 nan 0.000 0.432 182 E N -0.455 119.787 120.200 0.069 0.000 2.049 182 E HA -0.283 4.089 4.350 0.036 0.000 0.198 182 E C 2.281 178.871 176.600 -0.016 0.000 1.007 182 E CA 1.317 57.751 56.400 0.056 0.000 0.809 182 E CB -0.133 29.599 29.700 0.054 0.000 0.749 182 E HN 0.453 nan 8.360 nan 0.000 0.450 183 Q N -0.177 119.513 119.800 -0.182 0.000 2.170 183 Q HA -0.120 4.242 4.340 0.036 0.000 0.203 183 Q C 2.169 178.105 176.000 -0.107 0.000 0.976 183 Q CA 1.324 57.002 55.803 -0.209 0.000 0.858 183 Q CB -0.247 28.232 28.738 -0.431 0.000 0.907 183 Q HN 0.289 nan 8.270 nan 0.000 0.433 184 A N 0.839 123.618 122.820 -0.068 0.000 1.969 184 A HA -0.160 4.181 4.320 0.036 0.000 0.218 184 A C 2.121 179.799 177.584 0.156 0.000 1.169 184 A CA 1.536 53.552 52.037 -0.034 0.000 0.635 184 A CB -0.192 18.730 19.000 -0.131 0.000 0.810 184 A HN 0.098 nan 8.150 nan 0.000 0.445 185 K N 0.607 121.162 120.400 0.258 0.000 2.001 185 K HA -0.060 4.281 4.320 0.036 0.000 0.208 185 K C 1.744 178.357 176.600 0.022 0.000 1.048 185 K CA 1.864 58.233 56.287 0.137 0.000 0.932 185 K CB -0.349 32.169 32.500 0.030 0.000 0.715 185 K HN 0.446 nan 8.250 nan 0.000 0.437 186 K N 0.013 120.416 120.400 0.004 0.000 2.281 186 K HA -0.047 4.295 4.320 0.036 0.000 0.203 186 K C 1.482 178.070 176.600 -0.020 0.000 1.046 186 K CA 0.935 57.213 56.287 -0.014 0.000 0.938 186 K CB -0.022 32.468 32.500 -0.016 0.000 0.737 186 K HN 0.142 nan 8.250 nan 0.000 0.458 187 L N 0.188 121.398 121.223 -0.021 0.000 2.607 187 L HA 0.085 4.446 4.340 0.036 0.000 0.228 187 L C 0.072 176.929 176.870 -0.021 0.000 1.123 187 L CA -0.269 54.550 54.840 -0.035 0.000 0.890 187 L CB -0.245 41.772 42.059 -0.070 0.000 1.103 187 L HN 0.272 nan 8.230 nan 0.000 0.468 188 N N 1.126 119.827 118.700 0.002 0.000 2.740 188 N HA -0.199 4.562 4.740 0.036 0.000 0.248 188 N C -0.516 175.014 175.510 0.033 0.000 1.062 188 N CA 0.310 53.366 53.050 0.010 0.000 0.704 188 N CB -0.741 37.738 38.487 -0.013 0.000 0.968 188 N HN 0.070 nan 8.380 nan 0.000 0.547 189 I N 0.433 121.045 120.570 0.070 0.000 2.365 189 I HA 0.136 4.327 4.170 0.036 0.000 0.291 189 I C 0.682 176.891 176.117 0.154 0.000 1.004 189 I CA -0.374 60.947 61.300 0.035 0.000 1.311 189 I CB 1.102 39.032 38.000 -0.116 0.000 1.401 189 I HN 0.189 nan 8.210 nan 0.000 0.491 190 D N 6.774 127.233 120.400 0.099 0.000 2.470 190 D HA 0.091 4.752 4.640 0.036 0.000 0.226 190 D C -0.344 176.016 176.300 0.101 0.000 1.196 190 D CA -0.102 53.985 54.000 0.145 0.000 0.979 190 D CB 0.207 41.068 40.800 0.102 0.000 1.059 190 D HN 0.130 nan 8.370 nan 0.000 0.515 191 V N 3.949 123.898 119.914 0.058 0.000 2.415 191 V HA 0.090 4.231 4.120 0.036 0.000 0.267 191 V C 1.590 177.675 176.094 -0.015 0.000 1.042 191 V CA 0.257 62.490 62.300 -0.111 0.000 1.000 191 V CB 0.651 32.092 31.823 -0.636 0.000 1.015 191 V HN 0.622 nan 8.190 nan 0.000 0.478 192 T N 0.870 115.436 114.554 0.020 0.000 3.105 192 T HA 0.568 4.940 4.350 0.036 0.000 0.253 192 T C 0.666 175.317 174.700 -0.081 0.000 1.047 192 T CA 0.276 62.399 62.100 0.039 0.000 0.944 192 T CB 0.409 69.330 68.868 0.088 0.000 1.016 192 T HN 1.025 nan 8.240 nan 0.000 0.544 193 G N 0.052 108.790 108.800 -0.104 0.000 2.323 193 G HA2 0.458 4.439 3.960 0.036 0.000 0.291 193 G HA3 0.458 4.439 3.960 0.036 0.000 0.291 193 G C -2.119 172.770 174.900 -0.019 0.000 1.278 193 G CA -0.451 44.629 45.100 -0.033 0.000 0.860 193 G HN 0.257 nan 8.290 nan 0.000 0.504 194 V N 0.205 120.184 119.914 0.108 0.000 3.040 194 V HA 0.922 5.064 4.120 0.036 0.000 0.312 194 V C 0.136 176.164 176.094 -0.109 0.000 1.115 194 V CA 0.071 62.385 62.300 0.023 0.000 0.998 194 V CB 1.856 33.800 31.823 0.202 0.000 1.042 194 V HN 1.797 nan 8.190 nan 0.000 0.433 195 S N 2.196 117.797 115.700 -0.164 0.000 2.596 195 S HA 0.960 5.452 4.470 0.036 0.000 0.270 195 S C -1.304 173.217 174.600 -0.131 0.000 1.155 195 S CA -0.639 57.398 58.200 -0.272 0.000 0.827 195 S CB 2.518 65.586 63.200 -0.219 0.000 1.130 195 S HN 1.528 nan 8.310 nan 0.000 0.467 196 F N -1.518 118.408 119.950 -0.040 0.000 2.779 196 F HA 0.788 5.338 4.527 0.039 0.000 0.316 196 F C -1.362 174.441 175.800 0.006 0.000 1.164 196 F CA -0.961 57.020 58.000 -0.031 0.000 0.924 196 F CB 0.786 39.749 39.000 -0.061 0.000 1.348 196 F HN 0.984 nan 8.300 nan 0.000 0.467 197 H N 1.178 120.444 119.070 0.326 0.000 3.128 197 H HA 0.453 5.031 4.556 0.036 0.000 0.336 197 H C -0.418 174.855 175.328 -0.091 0.000 1.026 197 H CA -0.002 56.126 56.048 0.133 0.000 1.376 197 H CB 2.437 32.242 29.762 0.071 0.000 1.882 197 H HN 0.798 nan 8.280 nan 0.000 0.479 198 V N 2.481 122.205 119.914 -0.318 0.000 2.992 198 V HA 0.469 4.611 4.120 0.036 0.000 0.250 198 V C 0.998 177.037 176.094 -0.092 0.000 1.090 198 V CA 1.238 63.331 62.300 -0.345 0.000 1.101 198 V CB -0.359 30.992 31.823 -0.786 0.000 0.743 198 V HN 1.055 nan 8.190 nan 0.000 0.468 199 G N 0.832 109.642 108.800 0.017 0.000 2.685 199 G HA2 -0.137 3.844 3.960 0.036 0.000 0.387 199 G HA3 -0.137 3.844 3.960 0.036 0.000 0.387 199 G C 0.345 175.273 174.900 0.046 0.000 1.324 199 G CA 0.335 45.557 45.100 0.202 0.000 0.878 199 G HN 1.445 nan 8.290 nan 0.000 0.527 200 S N -1.119 114.629 115.700 0.080 0.000 2.548 200 S HA 0.368 4.859 4.470 0.036 0.000 0.215 200 S C 1.820 176.437 174.600 0.028 0.000 0.976 200 S CA 1.232 59.476 58.200 0.072 0.000 0.908 200 S CB 0.817 64.087 63.200 0.118 0.000 0.781 200 S HN 2.064 nan 8.310 nan 0.000 0.519 201 G N 1.347 110.134 108.800 -0.022 0.000 3.452 201 G HA2 0.359 4.340 3.960 0.036 0.000 0.258 201 G HA3 0.359 4.340 3.960 0.036 0.000 0.258 201 G C -0.264 174.620 174.900 -0.026 0.000 1.305 201 G CA -0.427 44.643 45.100 -0.049 0.000 1.514 201 G HN 0.390 nan 8.290 nan 0.000 0.593 202 S N -0.837 114.868 115.700 0.008 0.000 2.462 202 S HA 0.384 4.875 4.470 0.036 0.000 0.294 202 S C 1.195 175.821 174.600 0.043 0.000 1.144 202 S CA -0.315 57.897 58.200 0.020 0.000 1.088 202 S CB 1.882 65.112 63.200 0.050 0.000 1.009 202 S HN 0.326 nan 8.310 nan 0.000 0.484 203 T N 0.774 115.345 114.554 0.030 0.000 3.023 203 T HA 0.099 4.471 4.350 0.036 0.000 0.249 203 T C -0.074 174.651 174.700 0.042 0.000 1.050 203 T CA 0.250 62.371 62.100 0.035 0.000 1.088 203 T CB 0.021 68.902 68.868 0.020 0.000 0.946 203 T HN 0.555 nan 8.240 nan 0.000 0.480 204 D N 0.036 120.459 120.400 0.038 0.000 2.649 204 D HA 0.611 5.272 4.640 0.036 0.000 0.249 204 D C 0.599 176.942 176.300 0.072 0.000 1.112 204 D CA -0.359 53.666 54.000 0.042 0.000 0.850 204 D CB 1.854 42.665 40.800 0.019 0.000 1.399 204 D HN 0.103 nan 8.370 nan 0.000 0.503 205 A N 2.648 125.526 122.820 0.097 0.000 2.167 205 A HA -0.018 4.323 4.320 0.036 0.000 0.214 205 A C 1.966 179.645 177.584 0.157 0.000 1.151 205 A CA 1.232 53.376 52.037 0.178 0.000 0.735 205 A CB -0.570 18.491 19.000 0.102 0.000 0.802 205 A HN 0.630 nan 8.150 nan 0.000 0.467 206 S N -0.040 115.701 115.700 0.069 0.000 2.387 206 S HA -0.235 4.256 4.470 0.036 0.000 0.230 206 S C 1.808 176.409 174.600 0.002 0.000 1.035 206 S CA 2.186 60.407 58.200 0.034 0.000 1.014 206 S CB -1.440 61.764 63.200 0.007 0.000 0.836 206 S HN 0.493 nan 8.310 nan 0.000 0.466 207 T N 1.533 116.063 114.554 -0.040 0.000 2.721 207 T HA -0.111 4.261 4.350 0.036 0.000 0.268 207 T C 1.251 175.779 174.700 -0.287 0.000 1.038 207 T CA 1.833 63.825 62.100 -0.180 0.000 1.145 207 T CB -0.678 68.043 68.868 -0.246 0.000 0.858 207 T HN 0.476 nan 8.240 nan 0.000 0.459 208 F N 1.362 121.197 119.950 -0.192 0.000 2.186 208 F HA 0.078 4.626 4.527 0.035 0.000 0.299 208 F C 2.622 178.325 175.800 -0.161 0.000 1.090 208 F CA 0.763 58.636 58.000 -0.212 0.000 1.307 208 F CB -0.696 38.264 39.000 -0.067 0.000 1.019 208 F HN 0.132 nan 8.300 nan 0.000 0.489 209 A N -0.622 122.253 122.820 0.093 0.000 1.877 209 A HA -0.263 4.078 4.320 0.036 0.000 0.216 209 A C 2.059 179.622 177.584 -0.035 0.000 1.186 209 A CA 1.858 53.926 52.037 0.052 0.000 0.620 209 A CB -0.829 18.205 19.000 0.057 0.000 0.822 209 A HN 0.366 nan 8.150 nan 0.000 0.443 210 Q N -0.222 119.526 119.800 -0.086 0.000 2.119 210 Q HA 0.028 4.389 4.340 0.036 0.000 0.201 210 Q C 2.009 177.907 176.000 -0.171 0.000 0.972 210 Q CA 2.005 57.736 55.803 -0.120 0.000 0.847 210 Q CB -0.585 28.082 28.738 -0.120 0.000 0.903 210 Q HN 0.546 nan 8.270 nan 0.000 0.433 211 A N 0.018 122.650 122.820 -0.314 0.000 1.972 211 A HA -0.104 4.238 4.320 0.036 0.000 0.219 211 A C 2.069 179.614 177.584 -0.066 0.000 1.169 211 A CA 1.343 53.098 52.037 -0.469 0.000 0.635 211 A CB -0.605 17.539 19.000 -1.427 0.000 0.810 211 A HN 0.478 nan 8.150 nan 0.000 0.446 212 I N -0.953 119.641 120.570 0.040 0.000 2.353 212 I HA -0.156 4.036 4.170 0.036 0.000 0.248 212 I C 2.807 178.944 176.117 0.034 0.000 1.119 212 I CA 1.260 62.687 61.300 0.211 0.000 1.417 212 I CB -0.204 37.899 38.000 0.171 0.000 1.078 212 I HN 0.440 nan 8.210 nan 0.000 0.421 213 S N 1.009 116.576 115.700 -0.222 0.000 2.356 213 S HA -0.227 4.264 4.470 0.036 0.000 0.223 213 S C 1.703 176.265 174.600 -0.064 0.000 1.032 213 S CA 1.908 59.803 58.200 -0.508 0.000 1.005 213 S CB -0.260 62.707 63.200 -0.389 0.000 0.867 213 S HN 0.347 nan 8.310 nan 0.000 0.449 214 D N 1.032 121.438 120.400 0.010 0.000 2.149 214 D HA -0.037 4.625 4.640 0.036 0.000 0.198 214 D C 2.222 178.681 176.300 0.265 0.000 0.990 214 D CA 1.289 55.357 54.000 0.114 0.000 0.839 214 D CB -0.646 40.188 40.800 0.056 0.000 0.948 214 D HN 0.407 nan 8.370 nan 0.000 0.460 215 S N 0.145 116.018 115.700 0.289 0.000 2.399 215 S HA -0.166 4.325 4.470 0.036 0.000 0.231 215 S C 1.853 176.764 174.600 0.519 0.000 1.022 215 S CA 0.917 59.339 58.200 0.370 0.000 0.983 215 S CB 0.060 63.424 63.200 0.274 0.000 0.803 215 S HN 0.141 nan 8.310 nan 0.000 0.480 216 R N 1.245 122.042 120.500 0.495 0.000 2.062 216 R HA -0.024 4.338 4.340 0.036 0.000 0.231 216 R C 1.832 178.323 176.300 0.318 0.000 1.136 216 R CA 1.424 57.704 56.100 0.300 0.000 0.948 216 R CB -1.063 29.349 30.300 0.187 0.000 0.845 216 R HN 0.348 nan 8.270 nan 0.000 0.430 217 F N 0.287 120.338 119.950 0.169 0.000 2.043 217 F HA -0.252 4.297 4.527 0.036 0.000 0.297 217 F C 1.927 177.819 175.800 0.153 0.000 1.118 217 F CA 2.153 60.234 58.000 0.136 0.000 1.202 217 F CB -0.629 38.432 39.000 0.103 0.000 0.965 217 F HN -0.088 nan 8.300 nan 0.000 0.482 218 V N -0.396 119.670 119.914 0.254 0.000 2.515 218 V HA -0.276 3.865 4.120 0.036 0.000 0.250 218 V C 2.176 178.332 176.094 0.103 0.000 1.058 218 V CA 1.738 64.106 62.300 0.112 0.000 1.064 218 V CB -0.998 30.939 31.823 0.190 0.000 0.675 218 V HN 0.386 nan 8.190 nan 0.000 0.461 219 F N 1.357 121.349 119.950 0.071 0.000 2.134 219 F HA -0.188 4.356 4.527 0.027 0.000 0.299 219 F C 2.219 178.024 175.800 0.008 0.000 1.097 219 F CA 1.940 59.983 58.000 0.073 0.000 1.264 219 F CB -0.220 38.864 39.000 0.141 0.000 1.001 219 F HN 0.234 nan 8.300 nan 0.000 0.479 220 D N -0.242 120.231 120.400 0.121 0.000 2.097 220 D HA -0.198 4.464 4.640 0.036 0.000 0.197 220 D C 2.439 178.699 176.300 -0.067 0.000 0.984 220 D CA 1.522 55.527 54.000 0.009 0.000 0.826 220 D CB -0.448 40.335 40.800 -0.029 0.000 0.973 220 D HN 0.299 nan 8.370 nan 0.000 0.460 221 M N 0.457 119.972 119.600 -0.141 0.000 2.082 221 M HA -0.108 4.394 4.480 0.036 0.000 0.258 221 M C 2.404 178.703 176.300 -0.002 0.000 1.069 221 M CA 1.830 57.063 55.300 -0.111 0.000 1.102 221 M CB -0.793 31.712 32.600 -0.158 0.000 1.336 221 M HN 0.037 nan 8.290 nan 0.000 0.404 222 G N -0.508 108.282 108.800 -0.018 0.000 2.446 222 G HA2 -0.221 3.761 3.960 0.036 0.000 0.217 222 G HA3 -0.221 3.761 3.960 0.036 0.000 0.217 222 G C 1.506 176.491 174.900 0.142 0.000 1.168 222 G CA 1.616 46.759 45.100 0.073 0.000 0.771 222 G HN 0.368 nan 8.290 nan 0.000 0.551 223 T N -0.054 114.493 114.554 -0.012 0.000 2.788 223 T HA -0.065 4.306 4.350 0.036 0.000 0.268 223 T C 2.144 176.847 174.700 0.005 0.000 1.044 223 T CA 1.534 63.629 62.100 -0.007 0.000 1.139 223 T CB -0.115 68.740 68.868 -0.022 0.000 0.867 223 T HN 0.560 nan 8.240 nan 0.000 0.454 224 E N 0.175 120.377 120.200 0.003 0.000 2.110 224 E HA -0.084 4.288 4.350 0.036 0.000 0.193 224 E C 0.888 177.479 176.600 -0.015 0.000 0.988 224 E CA 0.693 57.088 56.400 -0.009 0.000 0.804 224 E CB 0.061 29.748 29.700 -0.020 0.000 0.745 224 E HN 0.262 nan 8.360 nan 0.000 0.458 225 L N 0.492 121.723 121.223 0.013 0.000 2.688 225 L HA 0.203 4.565 4.340 0.036 0.000 0.234 225 L C 1.220 177.932 176.870 -0.264 0.000 1.192 225 L CA 1.031 55.831 54.840 -0.066 0.000 0.984 225 L CB -0.518 41.574 42.059 0.054 0.000 1.232 225 L HN 0.378 nan 8.230 nan 0.000 0.465 226 G N -0.214 108.487 108.800 -0.164 0.000 2.155 226 G HA2 -0.330 3.651 3.960 0.036 0.000 0.257 226 G HA3 -0.330 3.651 3.960 0.036 0.000 0.257 226 G C 0.215 174.976 174.900 -0.232 0.000 0.983 226 G CA -0.126 44.852 45.100 -0.204 0.000 0.676 226 G HN 0.329 nan 8.290 nan 0.000 0.528 227 F N 0.374 120.291 119.950 -0.056 0.000 2.396 227 F HA 0.398 4.944 4.527 0.032 0.000 0.343 227 F C 0.985 176.743 175.800 -0.071 0.000 1.104 227 F CA -0.761 57.204 58.000 -0.059 0.000 1.161 227 F CB 1.001 39.959 39.000 -0.070 0.000 1.146 227 F HN 0.039 nan 8.300 nan 0.000 0.522 228 N N 4.609 123.414 118.700 0.174 0.000 2.971 228 N HA 0.032 4.794 4.740 0.036 0.000 0.294 228 N C -0.798 174.789 175.510 0.129 0.000 1.210 228 N CA -0.156 52.952 53.050 0.097 0.000 1.157 228 N CB -0.047 38.478 38.487 0.063 0.000 1.450 228 N HN 0.316 nan 8.380 nan 0.000 0.527 229 M N 3.471 123.046 119.600 -0.041 0.000 2.341 229 M HA 0.072 4.573 4.480 0.036 0.000 0.336 229 M C 0.466 176.760 176.300 -0.011 0.000 1.489 229 M CA 0.096 55.185 55.300 -0.352 0.000 1.278 229 M CB -0.280 31.644 32.600 -1.126 0.000 1.657 229 M HN 0.471 nan 8.290 nan 0.000 0.455 230 H N 2.390 121.539 119.070 0.131 0.000 3.007 230 H HA 0.504 5.079 4.556 0.031 0.000 0.251 230 H C -0.691 174.859 175.328 0.371 0.000 1.188 230 H CA -0.218 56.048 56.048 0.364 0.000 1.017 230 H CB 0.335 30.209 29.762 0.188 0.000 1.805 230 H HN 0.538 nan 8.280 nan 0.000 0.659 231 I N 1.709 122.360 120.570 0.134 0.000 2.533 231 I HA 0.281 4.472 4.170 0.036 0.000 0.290 231 I C -1.395 174.808 176.117 0.142 0.000 1.056 231 I CA -1.200 60.094 61.300 -0.010 0.000 1.057 231 I CB 3.051 40.910 38.000 -0.235 0.000 1.240 231 I HN -0.013 nan 8.210 nan 0.000 0.423 232 L N 6.187 127.378 121.223 -0.054 0.000 2.372 232 L HA 0.526 4.888 4.340 0.036 0.000 0.274 232 L C -1.135 175.569 176.870 -0.276 0.000 0.988 232 L CA -0.026 54.676 54.840 -0.230 0.000 0.833 232 L CB 1.479 43.209 42.059 -0.548 0.000 1.236 232 L HN 0.443 nan 8.230 nan 0.000 0.410 233 D N 5.043 125.246 120.400 -0.329 0.000 2.349 233 D HA 0.260 4.921 4.640 0.036 0.000 0.232 233 D C 0.901 176.867 176.300 -0.556 0.000 1.071 233 D CA -0.301 53.510 54.000 -0.315 0.000 0.832 233 D CB 1.239 41.884 40.800 -0.257 0.000 1.086 233 D HN 0.691 nan 8.370 nan 0.000 0.504 234 I N 1.149 121.494 120.570 -0.375 0.000 3.810 234 I HA 0.351 4.542 4.170 0.036 0.000 0.322 234 I C 1.114 177.282 176.117 0.085 0.000 1.288 234 I CA -0.263 60.775 61.300 -0.436 0.000 1.143 234 I CB -0.236 37.856 38.000 0.153 0.000 1.012 234 I HN 0.463 nan 8.210 nan 0.000 0.423 235 G N 1.339 110.161 108.800 0.036 0.000 2.547 235 G HA2 -0.093 3.888 3.960 0.036 0.000 0.271 235 G HA3 -0.093 3.888 3.960 0.036 0.000 0.271 235 G C 0.042 175.064 174.900 0.203 0.000 1.209 235 G CA -0.197 44.978 45.100 0.124 0.000 0.959 235 G HN 0.906 nan 8.290 nan 0.000 0.563 236 G N -3.335 105.336 108.800 -0.215 0.000 3.166 236 G HA2 0.767 4.748 3.960 0.036 0.000 0.267 236 G HA3 0.767 4.748 3.960 0.036 0.000 0.267 236 G C 1.010 175.579 174.900 -0.553 0.000 1.256 236 G CA 1.081 46.123 45.100 -0.096 0.000 0.859 236 G HN 2.603 nan 8.290 nan 0.000 0.590 237 G N -1.684 107.009 108.800 -0.178 0.000 2.138 237 G HA2 -0.111 3.870 3.960 0.036 0.000 0.193 237 G HA3 -0.111 3.870 3.960 0.036 0.000 0.193 237 G C -0.067 174.803 174.900 -0.049 0.000 0.998 237 G CA -0.050 44.999 45.100 -0.086 0.000 0.668 237 G HN 0.689 nan 8.290 nan 0.000 0.516 238 F N 0.899 121.068 119.950 0.364 0.000 2.410 238 F HA 0.513 5.061 4.527 0.036 0.000 0.348 238 F C -1.468 174.532 175.800 0.334 0.000 1.106 238 F CA -2.558 55.677 58.000 0.392 0.000 1.163 238 F CB 0.791 40.060 39.000 0.448 0.000 1.129 238 F HN -0.166 nan 8.300 nan 0.000 0.516 239 P HA -0.050 nan 4.420 nan 0.000 0.261 239 P C 0.603 178.007 177.300 0.173 0.000 1.165 239 P CA 0.679 63.949 63.100 0.284 0.000 0.759 239 P CB 0.567 32.436 31.700 0.281 0.000 0.772 240 G N 1.431 110.280 108.800 0.082 0.000 3.044 240 G HA2 0.150 4.132 3.960 0.036 0.000 0.223 240 G HA3 0.150 4.132 3.960 0.036 0.000 0.223 240 G C -0.021 174.837 174.900 -0.070 0.000 1.123 240 G CA 0.250 45.316 45.100 -0.057 0.000 0.765 240 G HN 0.605 nan 8.290 nan 0.000 0.546 241 T N -2.831 111.725 114.554 0.004 0.000 2.909 241 T HA 0.479 4.851 4.350 0.036 0.000 0.299 241 T C 0.001 174.725 174.700 0.040 0.000 1.073 241 T CA -0.855 61.253 62.100 0.012 0.000 0.999 241 T CB 2.111 71.002 68.868 0.038 0.000 1.098 241 T HN -0.003 nan 8.240 nan 0.000 0.477 242 R N 1.551 122.071 120.500 0.033 0.000 3.907 242 R HA 0.204 4.566 4.340 0.036 0.000 0.241 242 R C -0.165 176.167 176.300 0.055 0.000 1.784 242 R CA -0.074 56.057 56.100 0.051 0.000 1.509 242 R CB -0.234 30.090 30.300 0.040 0.000 1.275 242 R HN 0.591 nan 8.270 nan 0.000 0.642 243 D N -0.201 120.236 120.400 0.061 0.000 2.498 243 D HA 0.064 4.725 4.640 0.036 0.000 0.223 243 D C 0.231 176.573 176.300 0.070 0.000 1.125 243 D CA 0.048 54.086 54.000 0.063 0.000 0.835 243 D CB 0.659 41.496 40.800 0.062 0.000 1.086 243 D HN 0.216 nan 8.370 nan 0.000 0.510 244 A N 2.092 124.961 122.820 0.082 0.000 2.366 244 A HA 0.409 4.750 4.320 0.036 0.000 0.272 244 A C -1.417 176.217 177.584 0.084 0.000 1.135 244 A CA -0.913 51.177 52.037 0.089 0.000 0.804 244 A CB 0.818 19.885 19.000 0.111 0.000 1.064 244 A HN -0.176 nan 8.150 nan 0.000 0.499 245 P HA -0.160 nan 4.420 nan 0.000 0.217 245 P C 0.360 177.702 177.300 0.069 0.000 1.158 245 P CA 0.859 63.997 63.100 0.064 0.000 0.887 245 P CB 0.038 31.771 31.700 0.055 0.000 0.792 246 L N -0.489 120.784 121.223 0.083 0.000 2.315 246 L HA 0.198 4.560 4.340 0.036 0.000 0.283 246 L C 0.344 177.286 176.870 0.120 0.000 1.089 246 L CA -0.432 54.462 54.840 0.091 0.000 0.833 246 L CB 0.013 42.133 42.059 0.102 0.000 1.170 246 L HN -0.303 nan 8.230 nan 0.000 0.442 247 K N 3.096 123.557 120.400 0.102 0.000 2.295 247 K HA 0.036 4.377 4.320 0.036 0.000 0.270 247 K C 0.672 177.380 176.600 0.180 0.000 1.011 247 K CA 0.145 56.512 56.287 0.133 0.000 0.953 247 K CB 0.400 32.951 32.500 0.084 0.000 0.956 247 K HN 0.480 nan 8.250 nan 0.000 0.477 248 F N 2.387 122.398 119.950 0.103 0.000 2.126 248 F HA -0.176 4.372 4.527 0.034 0.000 0.299 248 F C 1.144 176.956 175.800 0.019 0.000 1.096 248 F CA 1.846 59.923 58.000 0.128 0.000 1.255 248 F CB 0.017 39.153 39.000 0.226 0.000 0.997 248 F HN 0.742 nan 8.300 nan 0.000 0.479 249 E N -0.148 119.961 120.200 -0.151 0.000 2.268 249 E HA -0.195 4.177 4.350 0.036 0.000 0.195 249 E C 1.986 178.445 176.600 -0.234 0.000 0.995 249 E CA 1.085 57.302 56.400 -0.305 0.000 0.836 249 E CB -0.289 29.343 29.700 -0.114 0.000 0.763 249 E HN 0.646 nan 8.360 nan 0.000 0.491 250 E N 0.387 120.509 120.200 -0.129 0.000 2.371 250 E HA -0.070 4.301 4.350 0.036 0.000 0.194 250 E C 1.653 178.172 176.600 -0.134 0.000 1.012 250 E CA 0.318 56.659 56.400 -0.098 0.000 0.860 250 E CB 0.201 29.881 29.700 -0.033 0.000 0.811 250 E HN 0.278 nan 8.360 nan 0.000 0.502 251 I N 0.657 121.115 120.570 -0.188 0.000 2.296 251 I HA -0.073 4.119 4.170 0.036 0.000 0.242 251 I C 2.563 178.450 176.117 -0.384 0.000 1.087 251 I CA 0.763 61.916 61.300 -0.245 0.000 1.393 251 I CB -0.286 37.607 38.000 -0.178 0.000 1.093 251 I HN 0.106 nan 8.210 nan 0.000 0.421 252 A N 1.217 123.692 122.820 -0.575 0.000 1.940 252 A HA -0.163 4.179 4.320 0.036 0.000 0.219 252 A C 2.374 179.727 177.584 -0.386 0.000 1.176 252 A CA 2.064 53.722 52.037 -0.632 0.000 0.631 252 A CB -1.467 16.978 19.000 -0.924 0.000 0.814 252 A HN 0.482 nan 8.150 nan 0.000 0.446 253 G N -0.488 108.130 108.800 -0.304 0.000 2.453 253 G HA2 -0.152 3.830 3.960 0.036 0.000 0.215 253 G HA3 -0.152 3.830 3.960 0.036 0.000 0.215 253 G C 1.504 176.321 174.900 -0.138 0.000 1.201 253 G CA 1.331 46.316 45.100 -0.193 0.000 0.784 253 G HN 0.355 nan 8.290 nan 0.000 0.545 254 V N 1.114 120.956 119.914 -0.121 0.000 2.490 254 V HA -0.145 3.996 4.120 0.036 0.000 0.250 254 V C 2.751 178.819 176.094 -0.044 0.000 1.061 254 V CA 1.372 63.636 62.300 -0.059 0.000 1.064 254 V CB -0.365 31.440 31.823 -0.030 0.000 0.670 254 V HN 0.386 nan 8.190 nan 0.000 0.461 255 I N 0.319 120.824 120.570 -0.109 0.000 2.163 255 I HA -0.243 3.948 4.170 0.036 0.000 0.240 255 I C 2.276 178.363 176.117 -0.050 0.000 1.081 255 I CA 1.965 63.223 61.300 -0.070 0.000 1.353 255 I CB -0.533 37.365 38.000 -0.169 0.000 1.054 255 I HN 0.387 nan 8.210 nan 0.000 0.407 256 N N 0.742 119.376 118.700 -0.109 0.000 2.149 256 N HA -0.198 4.564 4.740 0.036 0.000 0.188 256 N C 1.524 177.017 175.510 -0.028 0.000 1.019 256 N CA 1.238 54.238 53.050 -0.084 0.000 0.857 256 N CB -0.112 38.298 38.487 -0.128 0.000 0.997 256 N HN 0.296 nan 8.380 nan 0.000 0.426 257 N N 1.011 119.699 118.700 -0.021 0.000 2.028 257 N HA -0.091 4.671 4.740 0.036 0.000 0.194 257 N C 1.696 177.244 175.510 0.063 0.000 1.050 257 N CA 1.468 54.523 53.050 0.009 0.000 0.848 257 N CB -0.498 37.992 38.487 0.005 0.000 1.038 257 N HN 0.197 nan 8.380 nan 0.000 0.423 258 A N 0.120 123.002 122.820 0.104 0.000 1.978 258 A HA -0.076 4.265 4.320 0.036 0.000 0.220 258 A C 2.028 179.780 177.584 0.281 0.000 1.170 258 A CA 0.993 53.166 52.037 0.226 0.000 0.636 258 A CB -0.672 18.444 19.000 0.193 0.000 0.810 258 A HN 0.246 nan 8.150 nan 0.000 0.448 259 L N -0.490 120.829 121.223 0.161 0.000 2.376 259 L HA -0.041 4.321 4.340 0.036 0.000 0.219 259 L C 2.106 179.076 176.870 0.166 0.000 1.133 259 L CA 2.105 57.038 54.840 0.155 0.000 0.816 259 L CB -0.290 41.792 42.059 0.039 0.000 0.933 259 L HN 0.659 nan 8.230 nan 0.000 0.449 260 E N -0.954 119.310 120.200 0.107 0.000 2.251 260 E HA -0.156 4.216 4.350 0.036 0.000 0.194 260 E C 2.106 178.722 176.600 0.027 0.000 0.964 260 E CA 0.294 56.728 56.400 0.057 0.000 0.868 260 E CB 0.021 29.732 29.700 0.019 0.000 0.828 260 E HN 0.349 nan 8.360 nan 0.000 0.481 261 K N -0.984 119.424 120.400 0.014 0.000 2.365 261 K HA -0.071 4.270 4.320 0.036 0.000 0.197 261 K C 0.644 177.027 176.600 -0.362 0.000 1.042 261 K CA 1.121 57.309 56.287 -0.164 0.000 0.987 261 K CB 0.129 32.511 32.500 -0.198 0.000 0.779 261 K HN 0.252 nan 8.250 nan 0.000 0.484 262 H N -2.585 116.549 119.070 0.107 0.000 3.400 262 H HA 0.203 4.779 4.556 0.034 0.000 0.251 262 H C -0.618 174.648 175.328 -0.104 0.000 1.040 262 H CA -0.041 56.050 56.048 0.071 0.000 1.175 262 H CB 0.730 30.641 29.762 0.248 0.000 1.487 262 H HN -0.028 nan 8.280 nan 0.000 0.505 263 F N 2.630 122.612 119.950 0.052 0.000 2.577 263 F HA 0.296 4.840 4.527 0.028 0.000 0.342 263 F C -2.432 173.354 175.800 -0.024 0.000 1.479 263 F CA -2.830 55.152 58.000 -0.029 0.000 1.110 263 F CB 0.692 39.641 39.000 -0.085 0.000 1.306 263 F HN -0.103 nan 8.300 nan 0.000 0.554 264 P HA 0.008 nan 4.420 nan 0.000 0.267 264 P C -2.413 174.919 177.300 0.053 0.000 1.195 264 P CA -0.701 62.425 63.100 0.043 0.000 0.773 264 P CB 0.099 31.802 31.700 0.004 0.000 0.837 265 P HA -0.009 nan 4.420 nan 0.000 0.266 265 P C -0.289 177.041 177.300 0.049 0.000 1.180 265 P CA 1.113 64.241 63.100 0.046 0.000 0.765 265 P CB 0.250 31.968 31.700 0.029 0.000 0.806 266 D N 1.485 121.922 120.400 0.061 0.000 2.633 266 D HA 0.039 4.701 4.640 0.036 0.000 0.198 266 D C 0.580 176.928 176.300 0.080 0.000 1.273 266 D CA -0.395 53.645 54.000 0.067 0.000 0.830 266 D CB 0.929 41.777 40.800 0.079 0.000 1.771 266 D HN 0.069 nan 8.370 nan 0.000 0.547 267 L N 2.852 124.116 121.223 0.068 0.000 2.265 267 L HA -0.074 4.287 4.340 0.036 0.000 0.215 267 L C 2.215 179.141 176.870 0.093 0.000 1.117 267 L CA 1.085 55.968 54.840 0.072 0.000 0.782 267 L CB -0.022 42.070 42.059 0.054 0.000 0.914 267 L HN 0.241 nan 8.230 nan 0.000 0.441 268 K N -0.563 119.899 120.400 0.104 0.000 2.243 268 K HA -0.008 4.333 4.320 0.036 0.000 0.201 268 K C 0.465 177.196 176.600 0.217 0.000 1.051 268 K CA 0.139 56.504 56.287 0.131 0.000 0.970 268 K CB 0.140 32.707 32.500 0.111 0.000 0.755 268 K HN -0.015 nan 8.250 nan 0.000 0.465 269 L N 0.915 122.259 121.223 0.201 0.000 2.371 269 L HA 0.176 4.538 4.340 0.036 0.000 0.272 269 L C -0.809 176.165 176.870 0.173 0.000 1.124 269 L CA 0.789 55.764 54.840 0.226 0.000 0.816 269 L CB 1.375 43.548 42.059 0.190 0.000 1.129 269 L HN -0.101 nan 8.230 nan 0.000 0.448 270 T N 6.264 120.908 114.554 0.150 0.000 2.881 270 T HA 0.546 4.918 4.350 0.036 0.000 0.291 270 T C -0.369 174.355 174.700 0.040 0.000 0.990 270 T CA -0.196 61.964 62.100 0.100 0.000 0.976 270 T CB 0.774 69.704 68.868 0.103 0.000 0.970 270 T HN 0.434 nan 8.240 nan 0.000 0.438 271 I N 4.016 124.607 120.570 0.034 0.000 2.378 271 I HA 0.638 4.830 4.170 0.036 0.000 0.291 271 I C 0.085 176.232 176.117 0.049 0.000 0.992 271 I CA -0.947 60.342 61.300 -0.019 0.000 1.154 271 I CB 1.471 39.442 38.000 -0.048 0.000 1.315 271 I HN 0.424 nan 8.210 nan 0.000 0.448 272 V N 3.106 123.036 119.914 0.026 0.000 3.158 272 V HA 1.044 5.185 4.120 0.036 0.000 0.311 272 V C -0.637 175.536 176.094 0.132 0.000 1.181 272 V CA -0.597 61.786 62.300 0.139 0.000 1.054 272 V CB 1.818 33.702 31.823 0.101 0.000 1.085 272 V HN 0.800 nan 8.190 nan 0.000 0.446 273 A N 0.352 123.327 122.820 0.258 0.000 2.594 273 A HA 0.879 5.221 4.320 0.036 0.000 0.291 273 A C -0.822 176.923 177.584 0.267 0.000 1.105 273 A CA -0.650 51.567 52.037 0.301 0.000 0.694 273 A CB 1.842 21.163 19.000 0.537 0.000 1.291 273 A HN 0.935 nan 8.150 nan 0.000 0.410 274 E N 1.647 122.017 120.200 0.285 0.000 3.170 274 E HA 0.265 4.636 4.350 0.036 0.000 0.212 274 E C -2.625 174.147 176.600 0.287 0.000 1.143 274 E CA -1.612 54.923 56.400 0.225 0.000 1.139 274 E CB 1.104 30.915 29.700 0.184 0.000 1.346 274 E HN 0.446 nan 8.360 nan 0.000 0.432 275 P HA 0.088 nan 4.420 nan 0.000 0.280 275 P C 0.124 177.614 177.300 0.316 0.000 1.244 275 P CA 0.092 63.416 63.100 0.372 0.000 0.784 275 P CB 2.202 33.947 31.700 0.075 0.000 0.913 276 G N 4.295 113.303 108.800 0.346 0.000 2.732 276 G HA2 -0.037 3.945 3.960 0.036 0.000 0.206 276 G HA3 -0.037 3.945 3.960 0.036 0.000 0.206 276 G C 1.347 176.397 174.900 0.250 0.000 1.253 276 G CA -0.146 45.086 45.100 0.220 0.000 0.796 276 G HN 0.509 nan 8.290 nan 0.000 0.616 277 R N -0.658 119.954 120.500 0.187 0.000 2.148 277 R HA 0.048 4.410 4.340 0.036 0.000 0.223 277 R C 2.199 178.588 176.300 0.148 0.000 1.088 277 R CA 1.283 57.444 56.100 0.102 0.000 0.985 277 R CB -0.964 29.418 30.300 0.137 0.000 0.880 277 R HN 0.384 nan 8.270 nan 0.000 0.451 278 Y N 1.305 121.691 120.300 0.144 0.000 2.102 278 Y HA -0.320 4.253 4.550 0.038 0.000 0.280 278 Y C 1.399 177.233 175.900 -0.110 0.000 1.178 278 Y CA 1.793 59.895 58.100 0.003 0.000 1.146 278 Y CB -0.319 38.127 38.460 -0.022 0.000 0.968 278 Y HN 0.008 nan 8.280 nan 0.000 0.504 279 Y N -1.129 119.181 120.300 0.016 0.000 2.516 279 Y HA -0.009 4.561 4.550 0.034 0.000 0.291 279 Y C 2.058 177.856 175.900 -0.170 0.000 1.131 279 Y CA 1.177 59.197 58.100 -0.133 0.000 1.281 279 Y CB 0.273 38.622 38.460 -0.185 0.000 1.013 279 Y HN 0.195 nan 8.280 nan 0.000 0.554 280 V N -5.715 114.211 119.914 0.020 0.000 3.426 280 V HA 0.457 4.598 4.120 0.036 0.000 0.279 280 V C 1.865 177.954 176.094 -0.008 0.000 1.544 280 V CA 0.347 62.648 62.300 0.000 0.000 1.017 280 V CB -0.398 31.397 31.823 -0.047 0.000 0.821 280 V HN 0.023 nan 8.190 nan 0.000 0.432 281 A N 2.686 125.483 122.820 -0.040 0.000 1.869 281 A HA -0.239 4.103 4.320 0.036 0.000 0.218 281 A C 2.447 180.049 177.584 0.031 0.000 1.203 281 A CA 3.267 55.292 52.037 -0.019 0.000 0.638 281 A CB -1.151 17.845 19.000 -0.007 0.000 0.831 281 A HN 1.248 nan 8.150 nan 0.000 0.450 282 S N -0.706 114.996 115.700 0.003 0.000 2.561 282 S HA 0.351 4.842 4.470 0.036 0.000 0.225 282 S C 1.710 176.342 174.600 0.053 0.000 0.977 282 S CA 0.911 59.124 58.200 0.020 0.000 0.926 282 S CB -0.254 62.928 63.200 -0.031 0.000 0.769 282 S HN 0.913 nan 8.310 nan 0.000 0.533 283 A N 0.262 123.141 122.820 0.097 0.000 2.119 283 A HA 0.398 4.739 4.320 0.036 0.000 0.216 283 A C 0.256 177.914 177.584 0.123 0.000 1.152 283 A CA 0.220 52.325 52.037 0.114 0.000 0.708 283 A CB -0.362 18.732 19.000 0.156 0.000 0.805 283 A HN 0.497 nan 8.150 nan 0.000 0.460 284 F N -0.358 119.585 119.950 -0.011 0.000 2.436 284 F HA 0.499 5.048 4.527 0.035 0.000 0.340 284 F C 0.188 176.066 175.800 0.131 0.000 1.113 284 F CA -0.344 57.674 58.000 0.029 0.000 1.022 284 F CB 2.090 41.018 39.000 -0.120 0.000 1.128 284 F HN -0.259 nan 8.300 nan 0.000 0.466 285 T N 5.058 119.776 114.554 0.274 0.000 2.840 285 T HA 0.447 4.818 4.350 0.036 0.000 0.287 285 T C -1.194 173.656 174.700 0.250 0.000 0.991 285 T CA -0.440 61.794 62.100 0.223 0.000 0.964 285 T CB 1.065 69.989 68.868 0.093 0.000 0.954 285 T HN 0.363 nan 8.240 nan 0.000 0.438 286 L N 3.861 125.197 121.223 0.188 0.000 2.289 286 L HA 0.810 5.171 4.340 0.036 0.000 0.285 286 L C -0.270 176.535 176.870 -0.108 0.000 1.049 286 L CA -0.327 54.443 54.840 -0.117 0.000 0.804 286 L CB 0.743 42.663 42.059 -0.231 0.000 1.195 286 L HN 0.705 nan 8.230 nan 0.000 0.428 287 A N 5.913 128.482 122.820 -0.418 0.000 2.267 287 A HA 0.669 5.011 4.320 0.036 0.000 0.315 287 A C -0.805 176.726 177.584 -0.089 0.000 1.297 287 A CA -0.379 51.403 52.037 -0.425 0.000 0.865 287 A CB 0.711 18.924 19.000 -1.311 0.000 1.165 287 A HN 0.873 nan 8.150 nan 0.000 0.513 288 V N 0.990 121.052 119.914 0.247 0.000 2.667 288 V HA 0.604 4.745 4.120 0.036 0.000 0.308 288 V C -0.240 175.978 176.094 0.207 0.000 1.048 288 V CA -1.033 61.427 62.300 0.266 0.000 0.928 288 V CB 1.605 33.575 31.823 0.244 0.000 1.004 288 V HN 0.852 nan 8.190 nan 0.000 0.444 289 N N 2.078 120.692 118.700 -0.144 0.000 2.419 289 N HA 0.508 5.269 4.740 0.036 0.000 0.277 289 N C -0.645 174.718 175.510 -0.245 0.000 1.006 289 N CA -0.687 52.013 53.050 -0.583 0.000 0.923 289 N CB 1.736 39.602 38.487 -1.035 0.000 1.140 289 N HN 0.740 nan 8.380 nan 0.000 0.488 290 V N 5.985 125.782 119.914 -0.196 0.000 2.450 290 V HA -0.004 4.138 4.120 0.036 0.000 0.281 290 V C 1.452 177.524 176.094 -0.038 0.000 1.019 290 V CA 0.308 62.588 62.300 -0.034 0.000 1.062 290 V CB -0.088 31.732 31.823 -0.005 0.000 0.979 290 V HN 0.680 nan 8.190 nan 0.000 0.477 291 I N 2.293 122.885 120.570 0.036 0.000 3.854 291 I HA 0.670 4.862 4.170 0.036 0.000 0.312 291 I C 0.754 176.891 176.117 0.033 0.000 1.273 291 I CA 0.351 61.660 61.300 0.015 0.000 1.298 291 I CB 0.310 38.322 38.000 0.020 0.000 1.071 291 I HN 0.549 nan 8.210 nan 0.000 0.428 292 A N 0.877 123.761 122.820 0.107 0.000 2.605 292 A HA 0.736 5.078 4.320 0.036 0.000 0.294 292 A C -1.247 176.447 177.584 0.183 0.000 1.062 292 A CA -0.656 51.402 52.037 0.035 0.000 0.682 292 A CB 1.758 20.644 19.000 -0.190 0.000 1.278 292 A HN 0.163 nan 8.150 nan 0.000 0.410 293 K N 0.314 120.771 120.400 0.095 0.000 2.482 293 K HA 0.757 5.098 4.320 0.036 0.000 0.257 293 K C -1.497 175.114 176.600 0.019 0.000 0.969 293 K CA -0.621 55.762 56.287 0.160 0.000 0.842 293 K CB 1.978 34.602 32.500 0.206 0.000 1.359 293 K HN 0.656 nan 8.250 nan 0.000 0.441 294 K N 1.400 121.783 120.400 -0.029 0.000 2.543 294 K HA 0.346 4.688 4.320 0.036 0.000 0.255 294 K C -1.618 174.782 176.600 -0.334 0.000 0.934 294 K CA -0.832 55.370 56.287 -0.140 0.000 0.810 294 K CB 2.347 34.799 32.500 -0.080 0.000 1.315 294 K HN 0.232 nan 8.250 nan 0.000 0.433 295 V N 1.230 120.898 119.914 -0.410 0.000 2.581 295 V HA 0.699 4.840 4.120 0.036 0.000 0.303 295 V C 0.127 175.971 176.094 -0.415 0.000 1.041 295 V CA -0.540 61.359 62.300 -0.669 0.000 0.907 295 V CB 1.630 33.027 31.823 -0.710 0.000 0.994 295 V HN 1.029 nan 8.190 nan 0.000 0.442 313 S N 0.609 116.299 115.700 -0.017 0.000 2.543 313 S HA 0.819 5.310 4.470 0.036 0.000 0.271 313 S C -1.413 173.117 174.600 -0.117 0.000 1.148 313 S CA -0.629 57.601 58.200 0.050 0.000 0.914 313 S CB 1.045 64.240 63.200 -0.008 0.000 1.096 313 S HN 0.334 nan 8.310 nan 0.000 0.471 314 F N 1.361 121.185 119.950 -0.210 0.000 2.541 314 F HA 0.691 5.240 4.527 0.036 0.000 0.331 314 F C 0.452 176.000 175.800 -0.420 0.000 1.057 314 F CA -1.275 56.464 58.000 -0.436 0.000 0.975 314 F CB 2.017 40.526 39.000 -0.818 0.000 1.246 314 F HN 0.546 nan 8.300 nan 0.000 0.484 315 M N 2.466 121.874 119.600 -0.320 0.000 1.980 315 M HA 0.324 4.825 4.480 0.036 0.000 0.282 315 M C -1.860 174.422 176.300 -0.031 0.000 0.878 315 M CA -0.301 54.953 55.300 -0.077 0.000 0.900 315 M CB 0.841 33.449 32.600 0.012 0.000 1.577 315 M HN 0.488 nan 8.290 nan 0.000 0.396 316 Y N 1.732 122.185 120.300 0.255 0.000 2.334 316 Y HA 0.449 5.020 4.550 0.036 0.000 0.328 316 Y C -0.794 175.197 175.900 0.151 0.000 1.130 316 Y CA -0.539 57.710 58.100 0.249 0.000 1.163 316 Y CB 0.870 39.436 38.460 0.177 0.000 1.207 316 Y HN 0.364 nan 8.280 nan 0.000 0.471 317 Y N 1.877 122.343 120.300 0.277 0.000 2.335 317 Y HA 0.540 5.111 4.550 0.036 0.000 0.338 317 Y C -0.076 175.902 175.900 0.129 0.000 0.977 317 Y CA -1.424 56.795 58.100 0.198 0.000 1.114 317 Y CB 1.388 39.906 38.460 0.097 0.000 1.182 317 Y HN 0.416 nan 8.280 nan 0.000 0.463 318 V N -0.013 120.013 119.914 0.186 0.000 2.919 318 V HA 0.522 4.664 4.120 0.036 0.000 0.316 318 V C 0.077 176.221 176.094 0.084 0.000 1.077 318 V CA -1.226 61.137 62.300 0.105 0.000 0.977 318 V CB 2.110 33.979 31.823 0.077 0.000 1.039 318 V HN 0.788 nan 8.190 nan 0.000 0.441 319 N N 0.620 119.354 118.700 0.058 0.000 2.652 319 N HA 0.234 4.995 4.740 0.036 0.000 0.259 319 N C -0.528 175.030 175.510 0.080 0.000 1.240 319 N CA 0.157 53.245 53.050 0.063 0.000 0.951 319 N CB -0.390 38.124 38.487 0.044 0.000 1.281 319 N HN 0.892 nan 8.380 nan 0.000 0.507 320 D N -1.912 118.533 120.400 0.075 0.000 2.734 320 D HA 0.600 5.261 4.640 0.036 0.000 0.224 320 D C -0.781 175.558 176.300 0.065 0.000 1.222 320 D CA -0.168 53.900 54.000 0.114 0.000 0.761 320 D CB 1.601 42.490 40.800 0.148 0.000 1.569 320 D HN 0.266 nan 8.370 nan 0.000 0.477 321 G N -0.191 108.704 108.800 0.158 0.000 2.494 321 G HA2 0.359 4.341 3.960 0.036 0.000 0.308 321 G HA3 0.359 4.341 3.960 0.036 0.000 0.308 321 G C 1.006 176.033 174.900 0.212 0.000 1.263 321 G CA 0.081 45.221 45.100 0.067 0.000 0.840 321 G HN 0.929 nan 8.290 nan 0.000 0.479 322 V N -1.949 118.036 119.914 0.118 0.000 2.511 322 V HA -0.227 3.914 4.120 0.036 0.000 0.257 322 V C 1.791 177.861 176.094 -0.040 0.000 1.088 322 V CA 2.180 64.500 62.300 0.032 0.000 1.098 322 V CB -1.119 30.645 31.823 -0.099 0.000 0.674 322 V HN 0.558 nan 8.190 nan 0.000 0.470 323 Y N 1.882 122.228 120.300 0.076 0.000 2.496 323 Y HA 0.608 5.180 4.550 0.036 0.000 0.313 323 Y C 1.371 177.331 175.900 0.100 0.000 1.184 323 Y CA 0.341 58.489 58.100 0.080 0.000 1.275 323 Y CB -0.028 38.470 38.460 0.064 0.000 1.103 323 Y HN 0.550 nan 8.280 nan 0.000 0.513 324 G N -2.226 106.698 108.800 0.205 0.000 2.827 324 G HA2 0.074 4.055 3.960 0.036 0.000 0.202 324 G HA3 0.074 4.055 3.960 0.036 0.000 0.202 324 G C 0.710 175.701 174.900 0.152 0.000 1.185 324 G CA -0.066 45.142 45.100 0.182 0.000 0.920 324 G HN -0.098 nan 8.290 nan 0.000 0.550 325 S N -0.079 115.702 115.700 0.136 0.000 2.444 325 S HA -0.141 4.351 4.470 0.036 0.000 0.244 325 S C 1.408 175.901 174.600 -0.179 0.000 1.025 325 S CA 1.756 59.972 58.200 0.027 0.000 0.995 325 S CB -0.358 62.821 63.200 -0.035 0.000 0.781 325 S HN 0.341 nan 8.310 nan 0.000 0.496 326 F N 2.044 121.986 119.950 -0.013 0.000 2.645 326 F HA 0.187 4.736 4.527 0.036 0.000 0.300 326 F C 1.514 177.285 175.800 -0.049 0.000 1.115 326 F CA -0.477 57.483 58.000 -0.066 0.000 1.355 326 F CB -0.611 38.295 39.000 -0.157 0.000 1.026 326 F HN 0.215 nan 8.300 nan 0.000 0.536 327 N N 0.077 118.838 118.700 0.102 0.000 2.443 327 N HA -0.216 4.545 4.740 0.036 0.000 0.184 327 N C 1.773 177.338 175.510 0.093 0.000 1.037 327 N CA 1.302 54.396 53.050 0.073 0.000 0.896 327 N CB -1.229 37.374 38.487 0.194 0.000 0.959 327 N HN 0.398 nan 8.380 nan 0.000 0.442 328 C N -1.107 118.249 119.300 0.092 0.000 2.422 328 C HA 0.207 4.688 4.460 0.036 0.000 0.286 328 C C 2.209 177.231 174.990 0.053 0.000 1.412 328 C CA -0.349 58.727 59.018 0.097 0.000 1.786 328 C CB -1.621 26.160 27.740 0.069 0.000 1.835 328 C HN 0.489 nan 8.230 nan 0.000 0.533 329 I N 0.550 121.134 120.570 0.023 0.000 2.546 329 I HA -0.082 4.109 4.170 0.036 0.000 0.255 329 I C 2.518 178.568 176.117 -0.113 0.000 1.163 329 I CA 1.358 62.649 61.300 -0.015 0.000 1.457 329 I CB -0.158 37.838 38.000 -0.008 0.000 1.092 329 I HN 0.354 nan 8.210 nan 0.000 0.434 330 L N -1.490 119.627 121.223 -0.177 0.000 2.286 330 L HA -0.023 4.339 4.340 0.036 0.000 0.203 330 L C 2.238 178.915 176.870 -0.321 0.000 1.068 330 L CA 0.785 55.437 54.840 -0.314 0.000 0.811 330 L CB -0.494 41.295 42.059 -0.451 0.000 0.989 330 L HN 0.120 nan 8.230 nan 0.000 0.467 331 Y N -0.575 119.655 120.300 -0.117 0.000 2.314 331 Y HA -0.098 4.474 4.550 0.036 0.000 0.294 331 Y C 1.746 177.602 175.900 -0.073 0.000 1.119 331 Y CA 0.616 58.653 58.100 -0.104 0.000 1.179 331 Y CB 0.380 38.787 38.460 -0.088 0.000 1.025 331 Y HN 0.086 nan 8.280 nan 0.000 0.541 332 D N -1.764 118.712 120.400 0.127 0.000 2.479 332 D HA 0.058 4.719 4.640 0.036 0.000 0.218 332 D C -0.145 176.321 176.300 0.276 0.000 1.177 332 D CA 0.157 54.257 54.000 0.167 0.000 0.830 332 D CB -0.213 40.667 40.800 0.134 0.000 1.014 332 D HN 0.279 nan 8.370 nan 0.000 0.503 333 H N -1.537 117.547 119.070 0.022 0.000 3.047 333 H HA -0.190 4.387 4.556 0.036 0.000 0.263 333 H C 0.339 175.688 175.328 0.034 0.000 1.168 333 H CA 0.663 56.723 56.048 0.020 0.000 1.152 333 H CB -1.840 27.935 29.762 0.022 0.000 1.278 333 H HN 0.281 nan 8.280 nan 0.000 0.339 334 A N 1.283 124.179 122.820 0.127 0.000 2.511 334 A HA 0.399 4.741 4.320 0.036 0.000 0.242 334 A C 0.836 178.471 177.584 0.084 0.000 1.069 334 A CA 0.334 52.435 52.037 0.107 0.000 0.763 334 A CB 0.464 19.518 19.000 0.089 0.000 1.001 334 A HN 0.202 nan 8.150 nan 0.000 0.498 335 V N 4.032 123.997 119.914 0.086 0.000 2.376 335 V HA 0.507 4.649 4.120 0.036 0.000 0.287 335 V C 0.202 176.344 176.094 0.080 0.000 1.015 335 V CA -0.608 61.732 62.300 0.066 0.000 0.834 335 V CB 0.627 32.485 31.823 0.058 0.000 1.001 335 V HN 0.951 nan 8.190 nan 0.000 0.428 336 V N 2.541 122.517 119.914 0.103 0.000 2.966 336 V HA 0.747 4.888 4.120 0.036 0.000 0.317 336 V C -0.206 175.937 176.094 0.081 0.000 1.070 336 V CA -1.061 61.349 62.300 0.185 0.000 1.008 336 V CB 1.801 33.857 31.823 0.388 0.000 1.070 336 V HN 0.853 nan 8.190 nan 0.000 0.457 337 R N 2.371 122.924 120.500 0.088 0.000 2.435 337 R HA 0.489 4.851 4.340 0.036 0.000 0.308 337 R C -2.844 173.282 176.300 -0.290 0.000 0.975 337 R CA -1.701 54.251 56.100 -0.246 0.000 0.867 337 R CB 2.028 32.225 30.300 -0.172 0.000 1.171 337 R HN 0.634 nan 8.270 nan 0.000 0.470 338 P HA 0.049 nan 4.420 nan 0.000 0.271 338 P C -0.924 176.186 177.300 -0.316 0.000 1.216 338 P CA -0.242 62.454 63.100 -0.673 0.000 0.771 338 P CB 1.211 32.762 31.700 -0.249 0.000 0.864 339 L N 5.494 126.473 121.223 -0.407 0.000 2.457 339 L HA 0.454 4.816 4.340 0.036 0.000 0.266 339 L C -2.724 174.059 176.870 -0.145 0.000 0.979 339 L CA -2.255 52.482 54.840 -0.171 0.000 0.857 339 L CB 2.306 44.282 42.059 -0.138 0.000 1.213 339 L HN 0.128 nan 8.230 nan 0.000 0.418 340 P HA -0.012 nan 4.420 nan 0.000 0.261 340 P C -0.256 177.027 177.300 -0.028 0.000 1.183 340 P CA 0.174 63.236 63.100 -0.063 0.000 0.761 340 P CB 0.789 32.456 31.700 -0.055 0.000 0.785 341 Q N 4.092 123.897 119.800 0.008 0.000 2.488 341 Q HA -0.101 4.260 4.340 0.036 0.000 0.211 341 Q C 0.463 176.479 176.000 0.028 0.000 0.967 341 Q CA 1.075 56.894 55.803 0.026 0.000 0.926 341 Q CB -0.174 28.616 28.738 0.086 0.000 0.992 341 Q HN 0.229 nan 8.270 nan 0.000 0.506 342 R N 1.822 122.334 120.500 0.021 0.000 2.205 342 R HA 0.084 4.445 4.340 0.036 0.000 0.342 342 R C -0.694 175.609 176.300 0.005 0.000 1.058 342 R CA -0.397 55.715 56.100 0.019 0.000 0.904 342 R CB 0.425 30.734 30.300 0.015 0.000 1.089 342 R HN 0.215 nan 8.270 nan 0.000 0.471 343 E N 4.600 124.804 120.200 0.007 0.000 2.820 343 E HA -0.079 4.292 4.350 0.036 0.000 0.251 343 E C -1.879 174.721 176.600 -0.000 0.000 0.944 343 E CA -0.581 55.821 56.400 0.003 0.000 0.955 343 E CB -0.011 29.693 29.700 0.006 0.000 0.904 343 E HN 0.477 nan 8.360 nan 0.000 0.513 344 P HA 0.108 nan 4.420 nan 0.000 0.278 344 P C -0.132 177.164 177.300 -0.005 0.000 1.268 344 P CA 0.100 63.195 63.100 -0.008 0.000 0.813 344 P CB 0.445 32.139 31.700 -0.011 0.000 1.180 349 K N 1.779 122.117 120.400 -0.105 0.000 2.168 349 K HA 0.485 4.826 4.320 0.036 0.000 0.258 349 K C -0.968 175.377 176.600 -0.424 0.000 1.010 349 K CA -0.559 55.542 56.287 -0.310 0.000 0.929 349 K CB 0.518 32.746 32.500 -0.454 0.000 0.998 349 K HN 0.493 nan 8.250 nan 0.000 0.479 350 L N 3.504 124.455 121.223 -0.453 0.000 2.346 350 L HA 0.450 4.812 4.340 0.036 0.000 0.276 350 L C -1.213 175.487 176.870 -0.284 0.000 1.006 350 L CA -0.400 54.299 54.840 -0.235 0.000 0.817 350 L CB 1.190 43.230 42.059 -0.032 0.000 1.272 350 L HN 0.526 nan 8.230 nan 0.000 0.421 351 Y N 2.345 122.709 120.300 0.108 0.000 2.545 351 Y HA 0.597 5.168 4.550 0.036 0.000 0.348 351 Y C -2.280 173.507 175.900 -0.190 0.000 1.002 351 Y CA -3.054 55.084 58.100 0.064 0.000 1.039 351 Y CB 0.982 39.537 38.460 0.158 0.000 1.271 351 Y HN 0.422 nan 8.280 nan 0.000 0.467 352 P HA 0.116 nan 4.420 nan 0.000 0.267 352 P C -0.600 176.651 177.300 -0.081 0.000 1.209 352 P CA 0.400 63.153 63.100 -0.578 0.000 0.763 352 P CB 1.188 32.579 31.700 -0.514 0.000 0.816 353 S N 1.554 117.255 115.700 0.003 0.000 2.841 353 S HA 0.786 5.278 4.470 0.036 0.000 0.318 353 S C -0.368 174.314 174.600 0.136 0.000 1.127 353 S CA -0.501 57.797 58.200 0.164 0.000 0.883 353 S CB 1.590 65.047 63.200 0.428 0.000 1.271 353 S HN 0.669 nan 8.310 nan 0.000 0.567 354 S N -0.363 115.439 115.700 0.171 0.000 2.542 354 S HA 0.641 5.132 4.470 0.036 0.000 0.276 354 S C -1.411 173.230 174.600 0.068 0.000 1.148 354 S CA -0.741 57.490 58.200 0.052 0.000 0.886 354 S CB 0.601 63.843 63.200 0.069 0.000 1.109 354 S HN 0.457 nan 8.310 nan 0.000 0.458 355 V N 1.495 121.318 119.914 -0.153 0.000 2.881 355 V HA 0.773 4.915 4.120 0.036 0.000 0.316 355 V C -1.080 174.717 176.094 -0.495 0.000 1.070 355 V CA -0.524 61.721 62.300 -0.092 0.000 0.976 355 V CB 1.417 33.243 31.823 0.006 0.000 1.038 355 V HN 0.975 nan 8.190 nan 0.000 0.446 356 W N 0.098 121.219 121.300 -0.298 0.000 3.107 356 W HA 0.694 5.376 4.660 0.036 0.000 0.331 356 W C 0.367 176.755 176.519 -0.218 0.000 1.204 356 W CA -0.559 56.582 57.345 -0.340 0.000 1.184 356 W CB 1.605 30.694 29.460 -0.618 0.000 1.421 356 W HN 0.840 nan 8.180 nan 0.000 0.544 357 G N 1.987 110.835 108.800 0.081 0.000 2.539 357 G HA2 0.356 4.338 3.960 0.036 0.000 0.258 357 G HA3 0.356 4.338 3.960 0.036 0.000 0.258 357 G C -1.498 173.508 174.900 0.177 0.000 1.202 357 G CA -0.977 44.168 45.100 0.075 0.000 0.851 357 G HN 0.326 nan 8.290 nan 0.000 0.556 358 P HA 0.009 nan 4.420 nan 0.000 0.239 358 P C 0.701 178.059 177.300 0.096 0.000 1.184 358 P CA 0.526 63.709 63.100 0.139 0.000 0.760 358 P CB 0.253 32.008 31.700 0.093 0.000 0.884 359 T N -0.189 114.419 114.554 0.089 0.000 2.909 359 T HA 0.133 4.505 4.350 0.036 0.000 0.289 359 T C 1.215 175.936 174.700 0.034 0.000 1.005 359 T CA -0.290 61.816 62.100 0.009 0.000 1.084 359 T CB 0.630 69.449 68.868 -0.081 0.000 0.975 359 T HN 0.030 nan 8.240 nan 0.000 0.509 360 C N 2.019 121.306 119.300 -0.022 0.000 2.466 360 C HA 0.019 4.500 4.460 0.036 0.000 0.283 360 C C 1.218 176.219 174.990 0.019 0.000 1.472 360 C CA -0.294 58.719 59.018 -0.009 0.000 1.765 360 C CB -1.086 26.633 27.740 -0.036 0.000 1.724 360 C HN 0.738 nan 8.230 nan 0.000 0.560 361 D N 0.654 121.078 120.400 0.040 0.000 2.371 361 D HA 0.121 4.783 4.640 0.036 0.000 0.256 361 D C 1.228 177.625 176.300 0.163 0.000 1.193 361 D CA 0.382 54.446 54.000 0.107 0.000 0.881 361 D CB 1.246 42.166 40.800 0.200 0.000 1.143 361 D HN 0.338 nan 8.370 nan 0.000 0.473 362 G N 3.277 112.160 108.800 0.138 0.000 2.776 362 G HA2 -0.156 3.826 3.960 0.036 0.000 0.209 362 G HA3 -0.156 3.826 3.960 0.036 0.000 0.209 362 G C 1.247 176.307 174.900 0.266 0.000 1.145 362 G CA 0.118 45.333 45.100 0.192 0.000 0.791 362 G HN 0.507 nan 8.290 nan 0.000 0.530 363 L N -0.490 120.848 121.223 0.191 0.000 2.513 363 L HA 0.338 4.700 4.340 0.036 0.000 0.222 363 L C 0.858 177.790 176.870 0.102 0.000 1.096 363 L CA 0.345 55.256 54.840 0.117 0.000 0.857 363 L CB 0.318 42.417 42.059 0.068 0.000 1.026 363 L HN -0.033 nan 8.230 nan 0.000 0.469 364 D N 1.623 122.144 120.400 0.201 0.000 2.662 364 D HA -0.032 4.629 4.640 0.036 0.000 0.228 364 D C -0.389 175.973 176.300 0.103 0.000 1.093 364 D CA 0.269 54.376 54.000 0.179 0.000 1.075 364 D CB -0.274 40.697 40.800 0.285 0.000 1.122 364 D HN 0.439 nan 8.370 nan 0.000 0.475 365 Q N 1.890 121.617 119.800 -0.123 0.000 2.316 365 Q HA 0.338 4.699 4.340 0.036 0.000 0.264 365 Q C 0.736 176.454 176.000 -0.470 0.000 0.987 365 Q CA -0.668 54.816 55.803 -0.531 0.000 0.852 365 Q CB 1.572 29.798 28.738 -0.853 0.000 1.287 365 Q HN 0.299 nan 8.270 nan 0.000 0.448 366 I N 2.072 122.302 120.570 -0.567 0.000 2.512 366 I HA 0.082 4.273 4.170 0.036 0.000 0.247 366 I C 0.128 176.017 176.117 -0.380 0.000 1.094 366 I CA 0.384 61.359 61.300 -0.542 0.000 1.427 366 I CB 0.764 38.262 38.000 -0.838 0.000 1.149 366 I HN 0.298 nan 8.210 nan 0.000 0.438 367 V N 0.618 120.305 119.914 -0.378 0.000 2.680 367 V HA 0.175 4.316 4.120 0.036 0.000 0.309 367 V C 0.588 176.511 176.094 -0.285 0.000 1.052 367 V CA -0.475 61.691 62.300 -0.222 0.000 0.908 367 V CB 2.301 34.083 31.823 -0.069 0.000 1.001 367 V HN 0.163 nan 8.190 nan 0.000 0.431 368 E N 3.135 123.237 120.200 -0.163 0.000 2.035 368 E HA 0.157 4.529 4.350 0.036 0.000 0.191 368 E C 1.048 177.627 176.600 -0.035 0.000 0.966 368 E CA 0.498 56.815 56.400 -0.138 0.000 0.823 368 E CB 0.352 30.006 29.700 -0.076 0.000 0.791 368 E HN 0.519 nan 8.360 nan 0.000 0.459 369 R N 0.139 120.667 120.500 0.047 0.000 2.797 369 R HA 0.186 4.547 4.340 0.036 0.000 0.274 369 R C -2.124 174.291 176.300 0.193 0.000 1.652 369 R CA -0.453 55.693 56.100 0.077 0.000 1.175 369 R CB 0.533 30.866 30.300 0.055 0.000 1.283 369 R HN 0.183 nan 8.270 nan 0.000 0.513 370 Y N 2.900 123.210 120.300 0.017 0.000 2.391 370 Y HA 0.350 4.922 4.550 0.036 0.000 0.341 370 Y C -1.232 174.711 175.900 0.071 0.000 0.965 370 Y CA -1.175 56.979 58.100 0.090 0.000 1.067 370 Y CB 1.092 39.606 38.460 0.090 0.000 1.199 370 Y HN 0.376 nan 8.280 nan 0.000 0.450 371 Y N 6.239 126.368 120.300 -0.285 0.000 2.537 371 Y HA 0.385 4.957 4.550 0.036 0.000 0.339 371 Y C -0.347 175.431 175.900 -0.202 0.000 1.066 371 Y CA 0.478 58.469 58.100 -0.181 0.000 1.357 371 Y CB 0.094 38.431 38.460 -0.206 0.000 1.175 371 Y HN 0.427 nan 8.280 nan 0.000 0.525 372 L N 6.125 127.397 121.223 0.083 0.000 2.359 372 L HA 0.595 4.956 4.340 0.036 0.000 0.256 372 L C -2.372 174.546 176.870 0.081 0.000 1.026 372 L CA -2.438 52.438 54.840 0.061 0.000 0.828 372 L CB 2.838 44.943 42.059 0.077 0.000 1.406 372 L HN 0.343 nan 8.230 nan 0.000 0.413 373 P HA 0.047 nan 4.420 nan 0.000 0.274 373 P C -1.088 176.205 177.300 -0.013 0.000 1.246 373 P CA -0.405 62.714 63.100 0.031 0.000 0.795 373 P CB 0.684 32.375 31.700 -0.015 0.000 1.006 374 E N 1.401 121.596 120.200 -0.009 0.000 2.417 374 E HA 0.091 4.462 4.350 0.036 0.000 0.261 374 E C -0.240 176.254 176.600 -0.176 0.000 1.000 374 E CA -0.108 56.092 56.400 -0.335 0.000 0.919 374 E CB 0.190 29.670 29.700 -0.367 0.000 0.955 374 E HN 0.221 nan 8.360 nan 0.000 0.455 375 M N 2.604 122.102 119.600 -0.171 0.000 2.649 375 M HA 0.350 4.851 4.480 0.036 0.000 0.294 375 M C -0.305 176.020 176.300 0.042 0.000 1.206 375 M CA -0.625 54.573 55.300 -0.170 0.000 0.928 375 M CB 1.647 33.906 32.600 -0.569 0.000 1.571 375 M HN 0.509 nan 8.290 nan 0.000 0.501 376 Q N 0.762 120.573 119.800 0.018 0.000 2.331 376 Q HA 0.431 4.792 4.340 0.036 0.000 0.272 376 Q C -1.120 174.904 176.000 0.039 0.000 1.062 376 Q CA -0.744 55.100 55.803 0.068 0.000 0.806 376 Q CB 2.863 31.627 28.738 0.043 0.000 1.312 376 Q HN 0.479 nan 8.270 nan 0.000 0.431 377 V N 1.444 121.396 119.914 0.064 0.000 2.790 377 V HA 0.006 4.147 4.120 0.036 0.000 0.304 377 V C 1.451 177.522 176.094 -0.038 0.000 1.142 377 V CA 2.393 64.705 62.300 0.021 0.000 1.282 377 V CB 0.080 31.917 31.823 0.024 0.000 0.877 377 V HN 1.153 nan 8.190 nan 0.000 0.504 378 G N 3.336 112.070 108.800 -0.110 0.000 2.234 378 G HA2 -0.193 3.789 3.960 0.036 0.000 0.235 378 G HA3 -0.193 3.789 3.960 0.036 0.000 0.235 378 G C 0.067 174.817 174.900 -0.251 0.000 0.997 378 G CA 0.177 45.173 45.100 -0.173 0.000 0.623 378 G HN 0.678 nan 8.290 nan 0.000 0.514 379 E N -0.468 119.628 120.200 -0.173 0.000 2.313 379 E HA 0.447 4.818 4.350 0.036 0.000 0.272 379 E C -0.269 176.217 176.600 -0.190 0.000 1.038 379 E CA -0.780 55.553 56.400 -0.111 0.000 0.863 379 E CB 0.672 30.352 29.700 -0.034 0.000 1.060 379 E HN 0.358 nan 8.360 nan 0.000 0.402 380 W N 2.117 123.413 121.300 -0.006 0.000 2.303 380 W HA 0.422 5.104 4.660 0.036 0.000 0.334 380 W C -0.200 176.282 176.519 -0.062 0.000 1.197 380 W CA -0.343 56.992 57.345 -0.017 0.000 1.262 380 W CB 0.572 30.033 29.460 0.001 0.000 1.153 380 W HN 0.190 nan 8.180 nan 0.000 0.596 381 L N 2.802 124.151 121.223 0.209 0.000 2.386 381 L HA 0.543 4.905 4.340 0.036 0.000 0.271 381 L C -0.746 176.132 176.870 0.012 0.000 0.993 381 L CA -0.884 53.971 54.840 0.024 0.000 0.819 381 L CB 1.429 43.484 42.059 -0.008 0.000 1.294 381 L HN 0.266 nan 8.230 nan 0.000 0.414 382 L N 2.835 123.952 121.223 -0.176 0.000 2.330 382 L HA 0.570 4.931 4.340 0.036 0.000 0.271 382 L C -1.397 175.222 176.870 -0.419 0.000 1.013 382 L CA -0.571 54.179 54.840 -0.149 0.000 0.816 382 L CB 2.003 44.007 42.059 -0.091 0.000 1.287 382 L HN 0.381 nan 8.230 nan 0.000 0.435 383 F N 0.187 120.171 119.950 0.056 0.000 2.539 383 F HA 0.372 4.920 4.527 0.035 0.000 0.328 383 F C 0.127 175.967 175.800 0.068 0.000 1.148 383 F CA -0.627 57.426 58.000 0.088 0.000 0.940 383 F CB 1.725 40.833 39.000 0.181 0.000 1.194 383 F HN 0.399 nan 8.300 nan 0.000 0.438 384 E N 1.556 121.860 120.200 0.172 0.000 2.250 384 E HA 0.309 4.680 4.350 0.036 0.000 0.265 384 E C -0.987 175.702 176.600 0.148 0.000 1.033 384 E CA -0.790 55.692 56.400 0.137 0.000 0.888 384 E CB 0.695 30.440 29.700 0.075 0.000 1.151 384 E HN 0.468 nan 8.360 nan 0.000 0.412 385 D N 1.266 121.744 120.400 0.130 0.000 2.760 385 D HA -0.158 4.504 4.640 0.036 0.000 0.244 385 D C -0.462 175.905 176.300 0.112 0.000 1.123 385 D CA 0.710 54.774 54.000 0.106 0.000 0.719 385 D CB -0.439 40.410 40.800 0.082 0.000 1.045 385 D HN 0.371 nan 8.370 nan 0.000 0.426 386 M N -0.577 119.119 119.600 0.159 0.000 2.911 386 M HA 0.270 4.772 4.480 0.036 0.000 0.381 386 M C 1.573 177.899 176.300 0.044 0.000 1.287 386 M CA 0.035 55.413 55.300 0.131 0.000 0.858 386 M CB 0.926 33.670 32.600 0.241 0.000 1.385 386 M HN 0.162 nan 8.290 nan 0.000 0.504 387 G N 0.129 108.903 108.800 -0.043 0.000 2.833 387 G HA2 0.378 4.360 3.960 0.036 0.000 0.210 387 G HA3 0.378 4.360 3.960 0.036 0.000 0.210 387 G C 0.453 175.093 174.900 -0.434 0.000 1.139 387 G CA 0.117 44.978 45.100 -0.398 0.000 0.771 387 G HN 0.477 nan 8.290 nan 0.000 0.535 388 A N 0.090 122.764 122.820 -0.243 0.000 2.252 388 A HA 0.615 4.956 4.320 0.036 0.000 0.309 388 A C -0.237 177.219 177.584 -0.213 0.000 1.285 388 A CA -0.719 51.129 52.037 -0.315 0.000 0.900 388 A CB -0.443 18.447 19.000 -0.182 0.000 1.157 388 A HN 0.701 nan 8.150 nan 0.000 0.536 389 Y N 1.430 121.673 120.300 -0.096 0.000 3.078 389 Y HA -0.313 4.259 4.550 0.035 0.000 0.202 389 Y C 1.491 177.341 175.900 -0.083 0.000 1.322 389 Y CA 0.975 59.028 58.100 -0.080 0.000 1.118 389 Y CB -2.038 36.405 38.460 -0.028 0.000 1.343 389 Y HN 0.945 nan 8.280 nan 0.000 0.499 390 T N -5.153 109.368 114.554 -0.054 0.000 3.098 390 T HA 0.235 4.607 4.350 0.036 0.000 0.256 390 T C 0.463 175.135 174.700 -0.048 0.000 0.921 390 T CA 0.330 62.403 62.100 -0.047 0.000 0.916 390 T CB -0.027 68.794 68.868 -0.078 0.000 1.246 390 T HN 0.413 nan 8.240 nan 0.000 0.511 391 V N 5.142 124.950 119.914 -0.177 0.000 2.811 391 V HA 0.583 4.724 4.120 0.036 0.000 0.302 391 V C 0.693 176.759 176.094 -0.046 0.000 1.063 391 V CA -0.108 62.110 62.300 -0.137 0.000 1.088 391 V CB 0.260 31.907 31.823 -0.294 0.000 0.982 391 V HN 1.085 nan 8.190 nan 0.000 0.485 403 P HA 0.094 nan 4.420 nan 0.000 0.267 403 P C -0.281 177.168 177.300 0.249 0.000 1.175 403 P CA 0.391 63.592 63.100 0.168 0.000 0.763 403 P CB 0.204 31.893 31.700 -0.019 0.000 0.795 404 T N 1.191 115.882 114.554 0.228 0.000 2.952 404 T HA 0.657 5.029 4.350 0.036 0.000 0.286 404 T C -0.284 174.475 174.700 0.098 0.000 1.024 404 T CA -0.809 61.363 62.100 0.121 0.000 1.029 404 T CB 0.489 69.363 68.868 0.010 0.000 1.094 404 T HN 0.162 nan 8.240 nan 0.000 0.515 405 I N 2.412 122.900 120.570 -0.137 0.000 2.404 405 I HA 0.415 4.607 4.170 0.036 0.000 0.293 405 I C -1.127 174.476 176.117 -0.856 0.000 0.992 405 I CA -1.049 60.083 61.300 -0.279 0.000 1.149 405 I CB 1.447 39.335 38.000 -0.187 0.000 1.315 405 I HN 0.631 nan 8.210 nan 0.000 0.446 406 Y N 4.736 124.737 120.300 -0.498 0.000 2.393 406 Y HA 0.528 5.100 4.550 0.036 0.000 0.341 406 Y C -0.705 174.793 175.900 -0.669 0.000 0.988 406 Y CA -0.664 57.099 58.100 -0.562 0.000 1.078 406 Y CB 1.459 39.760 38.460 -0.266 0.000 1.203 406 Y HN 0.325 nan 8.280 nan 0.000 0.453 407 Y N 1.550 121.773 120.300 -0.129 0.000 2.420 407 Y HA 0.665 5.237 4.550 0.036 0.000 0.334 407 Y C -0.386 175.512 175.900 -0.004 0.000 1.094 407 Y CA -1.327 56.689 58.100 -0.140 0.000 1.126 407 Y CB 1.834 40.142 38.460 -0.253 0.000 1.217 407 Y HN 0.363 nan 8.280 nan 0.000 0.462 408 V N 3.364 123.370 119.914 0.154 0.000 2.733 408 V HA 0.551 4.692 4.120 0.036 0.000 0.306 408 V C -0.787 175.356 176.094 0.082 0.000 1.084 408 V CA -0.795 61.575 62.300 0.115 0.000 0.905 408 V CB 1.562 33.408 31.823 0.039 0.000 1.010 408 V HN 0.764 nan 8.190 nan 0.000 0.424 409 V N 0.000 119.970 119.914 0.093 0.000 2.409 409 V HA 0.000 4.141 4.120 0.036 0.000 0.244 409 V CA 0.000 62.334 62.300 0.057 0.000 1.235 409 V CB 0.000 31.867 31.823 0.073 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556