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 1k9a_1_C DATA FIRST_RESID 6 DATA SEQUENCE ASWPSGTECI AKYNFHGTAE QDLPFCKGDV LTIVAVTKDP NWYKAKNKVG DATA SEQUENCE REGIIPANYV QKREGVKAGT KLSLMPWFHG KITREQAERL LYPPETGLFL DATA SEQUENCE VRESTNYPGD YTLCVScEGK VEHYRIMYHA SKLSIDEEVY FENLMQLVEH DATA SEQUENCE YTTDADGLcT RLIKPKVMEG TVAAQDEFYR SGWALNMKEL KLLQTIGKGE DATA SEQUENCE FGDVMLGDYR GNKVAVKCIK NDATAQAFLA EASVMTQLRH SNLVQLLGVI DATA SEQUENCE VEEKGGLYIV TEYMAKGSLV DYLRSRGRSV LGGDCLLKFS LDVCEAMEYL DATA SEQUENCE EGNNFVHRDL AARNVLVSED NVAKVSDFGL TKEASXXXXX XXLPVKWTAP DATA SEQUENCE EALREKKFST KSDVWSFGIL LWEIYSFGRV PYPRIPLKDV VPRVEKGYKM DATA SEQUENCE DAPDGCPPAV YDVMKNCWHL DAATRPTFLQ LREQLEHIRT HELHL 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.553 177.584 -0.052 0.000 1.274 6 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 6 A CB 0.000 19.000 19.000 0.001 0.000 0.831 7 S N 2.361 118.044 115.700 -0.029 0.000 2.563 7 S HA 0.319 4.788 4.470 -0.001 0.000 0.284 7 S C 0.188 174.888 174.600 0.166 0.000 1.331 7 S CA -0.074 58.145 58.200 0.031 0.000 1.047 7 S CB 0.093 63.310 63.200 0.030 0.000 0.859 7 S HN 0.683 nan 8.310 nan 0.000 0.514 8 W N 2.226 123.689 121.300 0.273 0.000 2.264 8 W HA 0.257 4.916 4.660 -0.001 0.000 0.331 8 W C -2.292 174.312 176.519 0.142 0.000 1.364 8 W CA -2.062 55.344 57.345 0.102 0.000 1.253 8 W CB -1.092 28.296 29.460 -0.121 0.000 1.215 8 W HN 0.521 nan 8.180 nan 0.000 0.561 9 P HA -0.006 nan 4.420 nan 0.000 0.272 9 P C 0.045 177.439 177.300 0.157 0.000 1.223 9 P CA -0.142 63.069 63.100 0.184 0.000 0.784 9 P CB 0.704 32.477 31.700 0.122 0.000 0.923 10 S N 1.531 117.309 115.700 0.130 0.000 2.552 10 S HA 0.304 4.773 4.470 -0.001 0.000 0.289 10 S C 1.429 176.064 174.600 0.058 0.000 1.304 10 S CA 1.185 59.446 58.200 0.101 0.000 1.063 10 S CB -1.234 62.016 63.200 0.082 0.000 0.848 10 S HN 0.880 nan 8.310 nan 0.000 0.499 11 G N 3.229 112.048 108.800 0.032 0.000 2.194 11 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.236 11 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.236 11 G C 0.208 175.084 174.900 -0.040 0.000 0.987 11 G CA 0.154 45.255 45.100 0.001 0.000 0.635 11 G HN 0.925 nan 8.290 nan 0.000 0.520 12 T N 1.701 116.220 114.554 -0.059 0.000 2.919 12 T HA 0.467 4.816 4.350 -0.001 0.000 0.302 12 T C 0.125 174.674 174.700 -0.252 0.000 1.031 12 T CA 0.199 62.207 62.100 -0.153 0.000 1.127 12 T CB 1.448 70.201 68.868 -0.192 0.000 0.952 12 T HN 0.374 nan 8.240 nan 0.000 0.540 13 E N 1.129 121.154 120.200 -0.292 0.000 2.156 13 E HA 0.421 4.770 4.350 -0.001 0.000 0.279 13 E C -0.856 175.450 176.600 -0.489 0.000 0.965 13 E CA -0.593 55.605 56.400 -0.336 0.000 0.789 13 E CB 0.947 30.485 29.700 -0.271 0.000 1.098 13 E HN 0.535 nan 8.360 nan 0.000 0.397 14 C N 3.591 122.569 119.300 -0.538 0.000 2.561 14 C HA 0.549 5.008 4.460 -0.001 0.000 0.319 14 C C -0.316 174.380 174.990 -0.490 0.000 1.198 14 C CA -0.844 57.790 59.018 -0.640 0.000 1.665 14 C CB 0.638 27.859 27.740 -0.866 0.000 2.258 14 C HN 0.620 nan 8.230 nan 0.000 0.493 15 I N 2.390 122.692 120.570 -0.447 0.000 2.412 15 I HA 0.414 4.583 4.170 -0.001 0.000 0.296 15 I C 0.697 176.613 176.117 -0.334 0.000 0.987 15 I CA -0.392 60.691 61.300 -0.362 0.000 1.180 15 I CB 0.958 38.760 38.000 -0.331 0.000 1.340 15 I HN 0.817 nan 8.210 nan 0.000 0.455 16 A N 6.431 129.072 122.820 -0.299 0.000 2.492 16 A HA 0.202 4.522 4.320 -0.001 0.000 0.254 16 A C 1.136 178.630 177.584 -0.151 0.000 1.091 16 A CA -0.028 51.887 52.037 -0.202 0.000 0.768 16 A CB 0.134 19.109 19.000 -0.041 0.000 1.028 16 A HN 0.821 nan 8.150 nan 0.000 0.498 17 K N 1.362 121.603 120.400 -0.267 0.000 2.098 17 K HA 0.054 4.373 4.320 -0.001 0.000 0.203 17 K C -0.341 175.986 176.600 -0.455 0.000 1.051 17 K CA 1.175 57.152 56.287 -0.515 0.000 0.957 17 K CB -0.044 31.872 32.500 -0.973 0.000 0.738 17 K HN 0.809 nan 8.250 nan 0.000 0.447 18 Y N 0.022 120.339 120.300 0.029 0.000 2.805 18 Y HA 0.303 4.852 4.550 -0.002 0.000 0.321 18 Y C 0.256 176.271 175.900 0.193 0.000 1.203 18 Y CA -1.583 56.529 58.100 0.019 0.000 1.165 18 Y CB 0.197 38.529 38.460 -0.214 0.000 1.371 18 Y HN -0.194 nan 8.280 nan 0.000 0.564 19 N N 0.345 119.242 118.700 0.328 0.000 2.508 19 N HA 0.291 5.030 4.740 -0.001 0.000 0.285 19 N C -1.813 173.764 175.510 0.111 0.000 1.144 19 N CA -0.152 52.978 53.050 0.134 0.000 0.978 19 N CB 1.398 39.881 38.487 -0.006 0.000 1.180 19 N HN 0.479 nan 8.380 nan 0.000 0.484 20 F N 1.483 121.084 119.950 -0.582 0.000 2.553 20 F HA 0.303 4.829 4.527 -0.001 0.000 0.335 20 F C 0.680 176.073 175.800 -0.678 0.000 1.148 20 F CA -0.741 56.849 58.000 -0.684 0.000 0.963 20 F CB 0.632 38.784 39.000 -1.413 0.000 1.217 20 F HN 0.500 nan 8.300 nan 0.000 0.441 21 H N 4.034 122.689 119.070 -0.691 0.000 2.539 21 H HA 0.333 4.888 4.556 -0.002 0.000 0.269 21 H C 1.161 176.019 175.328 -0.784 0.000 0.980 21 H CA 0.746 56.457 56.048 -0.562 0.000 1.152 21 H CB 0.189 29.783 29.762 -0.280 0.000 1.407 21 H HN 0.810 nan 8.280 nan 0.000 0.564 22 G N 0.705 108.556 108.800 -1.583 0.000 2.712 22 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.686 22 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.686 22 G C 0.648 175.315 174.900 -0.389 0.000 1.321 22 G CA 0.121 44.580 45.100 -1.069 0.000 0.813 22 G HN 0.354 nan 8.290 nan 0.000 0.599 23 T N -2.307 112.207 114.554 -0.066 0.000 3.041 23 T HA 0.803 5.152 4.350 -0.001 0.000 0.276 23 T C 0.741 175.434 174.700 -0.013 0.000 0.948 23 T CA 1.513 63.625 62.100 0.020 0.000 0.885 23 T CB 0.433 69.393 68.868 0.153 0.000 1.175 23 T HN 2.518 nan 8.240 nan 0.000 0.529 24 A N 0.489 123.296 122.820 -0.023 0.000 2.599 24 A HA 0.665 4.984 4.320 -0.001 0.000 0.290 24 A C 0.382 177.951 177.584 -0.025 0.000 1.101 24 A CA -0.508 51.505 52.037 -0.039 0.000 0.674 24 A CB 0.723 19.677 19.000 -0.075 0.000 1.277 24 A HN -0.069 nan 8.150 nan 0.000 0.419 25 E N 0.505 120.690 120.200 -0.025 0.000 2.097 25 E HA -0.281 4.068 4.350 -0.001 0.000 0.196 25 E C 1.918 178.520 176.600 0.004 0.000 1.000 25 E CA 2.216 58.608 56.400 -0.012 0.000 0.804 25 E CB -0.365 29.327 29.700 -0.014 0.000 0.740 25 E HN 0.788 nan 8.360 nan 0.000 0.454 26 Q N 1.053 120.852 119.800 -0.002 0.000 2.291 26 Q HA -0.068 4.271 4.340 -0.001 0.000 0.205 26 Q C -0.023 176.018 176.000 0.068 0.000 0.970 26 Q CA 0.768 56.581 55.803 0.017 0.000 0.876 26 Q CB -0.200 28.530 28.738 -0.014 0.000 0.935 26 Q HN 0.035 nan 8.270 nan 0.000 0.455 27 D N 1.215 121.669 120.400 0.089 0.000 2.399 27 D HA 0.190 4.829 4.640 -0.001 0.000 0.241 27 D C -0.991 175.438 176.300 0.215 0.000 1.133 27 D CA -0.140 53.991 54.000 0.219 0.000 0.890 27 D CB 0.923 41.883 40.800 0.268 0.000 1.201 27 D HN 0.109 nan 8.370 nan 0.000 0.432 28 L N 4.005 125.435 121.223 0.345 0.000 2.277 28 L HA 0.421 4.760 4.340 -0.001 0.000 0.284 28 L C -2.596 174.498 176.870 0.373 0.000 1.028 28 L CA -1.779 53.242 54.840 0.301 0.000 0.835 28 L CB 1.208 43.452 42.059 0.309 0.000 1.215 28 L HN 0.145 nan 8.230 nan 0.000 0.425 29 P HA 0.382 nan 4.420 nan 0.000 0.270 29 P C -1.485 175.902 177.300 0.144 0.000 1.223 29 P CA 0.158 63.220 63.100 -0.064 0.000 0.785 29 P CB 0.519 32.138 31.700 -0.135 0.000 0.923 30 F N -2.044 117.966 119.950 0.100 0.000 2.725 30 F HA 0.495 5.022 4.527 -0.001 0.000 0.309 30 F C -1.775 174.055 175.800 0.050 0.000 1.132 30 F CA -1.469 56.580 58.000 0.083 0.000 0.957 30 F CB -0.160 38.910 39.000 0.117 0.000 1.286 30 F HN 0.188 nan 8.300 nan 0.000 0.440 31 C N 2.196 121.692 119.300 0.326 0.000 2.370 31 C HA 0.567 5.027 4.460 -0.001 0.000 0.354 31 C C 0.448 175.591 174.990 0.255 0.000 1.218 31 C CA -0.863 58.280 59.018 0.207 0.000 2.154 31 C CB 1.157 28.959 27.740 0.105 0.000 2.391 31 C HN 0.985 nan 8.230 nan 0.000 0.540 32 K N 1.226 121.746 120.400 0.199 0.000 2.550 32 K HA 0.247 4.566 4.320 -0.001 0.000 0.280 32 K C 1.277 177.918 176.600 0.068 0.000 0.987 32 K CA 1.517 57.891 56.287 0.144 0.000 1.048 32 K CB -0.159 32.407 32.500 0.110 0.000 0.879 32 K HN 1.176 nan 8.250 nan 0.000 0.491 33 G N 2.873 111.678 108.800 0.008 0.000 2.284 33 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.247 33 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.247 33 G C -0.236 174.636 174.900 -0.047 0.000 1.012 33 G CA 0.304 45.392 45.100 -0.021 0.000 0.618 33 G HN 0.757 nan 8.290 nan 0.000 0.521 34 D N 0.332 120.713 120.400 -0.031 0.000 2.400 34 D HA 0.417 5.056 4.640 -0.001 0.000 0.238 34 D C 0.707 176.909 176.300 -0.163 0.000 1.157 34 D CA 0.169 54.133 54.000 -0.060 0.000 0.889 34 D CB 1.349 42.146 40.800 -0.004 0.000 1.199 34 D HN 0.260 nan 8.370 nan 0.000 0.436 35 V N 2.694 122.517 119.914 -0.152 0.000 2.407 35 V HA 0.335 4.454 4.120 -0.001 0.000 0.278 35 V C 0.182 176.149 176.094 -0.212 0.000 1.037 35 V CA -0.581 61.595 62.300 -0.206 0.000 0.900 35 V CB 0.826 32.548 31.823 -0.168 0.000 0.983 35 V HN 0.269 nan 8.190 nan 0.000 0.459 36 L N 3.956 125.008 121.223 -0.286 0.000 2.341 36 L HA 0.555 4.894 4.340 -0.001 0.000 0.278 36 L C 0.196 176.928 176.870 -0.230 0.000 1.005 36 L CA -0.218 54.468 54.840 -0.256 0.000 0.818 36 L CB 2.241 44.081 42.059 -0.365 0.000 1.259 36 L HN 0.512 nan 8.230 nan 0.000 0.418 37 T N 4.054 118.522 114.554 -0.143 0.000 2.743 37 T HA 0.425 4.774 4.350 -0.001 0.000 0.292 37 T C 0.267 174.924 174.700 -0.072 0.000 0.972 37 T CA -0.428 61.602 62.100 -0.117 0.000 0.967 37 T CB 0.411 69.236 68.868 -0.070 0.000 0.926 37 T HN 0.174 nan 8.240 nan 0.000 0.459 38 I N 4.845 125.360 120.570 -0.091 0.000 2.668 38 I HA -0.000 4.169 4.170 -0.001 0.000 0.285 38 I C 1.393 177.558 176.117 0.079 0.000 1.168 38 I CA 0.473 61.779 61.300 0.010 0.000 1.424 38 I CB 0.545 38.545 38.000 0.001 0.000 1.377 38 I HN 0.453 nan 8.210 nan 0.000 0.560 39 V N 6.380 126.373 119.914 0.131 0.000 2.502 39 V HA 0.323 4.442 4.120 -0.001 0.000 0.234 39 V C 0.696 176.877 176.094 0.144 0.000 1.072 39 V CA 1.200 63.568 62.300 0.113 0.000 1.094 39 V CB 0.324 32.207 31.823 0.099 0.000 0.761 39 V HN 0.901 nan 8.190 nan 0.000 0.489 40 A N -0.934 121.997 122.820 0.184 0.000 2.606 40 A HA 0.673 4.992 4.320 -0.001 0.000 0.293 40 A C -1.236 176.426 177.584 0.130 0.000 1.082 40 A CA -0.266 51.863 52.037 0.153 0.000 0.685 40 A CB 1.613 20.661 19.000 0.080 0.000 1.284 40 A HN 0.069 nan 8.150 nan 0.000 0.408 41 V N 1.203 121.096 119.914 -0.036 0.000 2.953 41 V HA 0.649 4.768 4.120 -0.001 0.000 0.304 41 V C 0.948 176.909 176.094 -0.221 0.000 1.073 41 V CA 0.785 62.810 62.300 -0.458 0.000 1.064 41 V CB 1.596 33.075 31.823 -0.574 0.000 1.047 41 V HN 1.495 nan 8.190 nan 0.000 0.478 42 T N 2.882 117.303 114.554 -0.223 0.000 2.888 42 T HA 0.408 4.757 4.350 -0.001 0.000 0.283 42 T C 0.987 175.641 174.700 -0.076 0.000 1.013 42 T CA -0.589 61.463 62.100 -0.080 0.000 0.938 42 T CB 0.732 69.598 68.868 -0.004 0.000 1.298 42 T HN 0.570 nan 8.240 nan 0.000 0.580 43 K N 0.437 120.814 120.400 -0.039 0.000 2.147 43 K HA -0.020 4.299 4.320 -0.001 0.000 0.205 43 K C 0.589 177.177 176.600 -0.020 0.000 1.049 43 K CA 0.908 57.176 56.287 -0.031 0.000 0.936 43 K CB -0.539 31.947 32.500 -0.024 0.000 0.722 43 K HN 0.691 nan 8.250 nan 0.000 0.446 44 D N 0.756 121.163 120.400 0.012 0.000 2.359 44 D HA 0.120 4.759 4.640 -0.001 0.000 0.230 44 D C -2.060 174.268 176.300 0.046 0.000 1.118 44 D CA -2.536 51.508 54.000 0.072 0.000 0.844 44 D CB 1.640 42.550 40.800 0.184 0.000 1.059 44 D HN -0.207 nan 8.370 nan 0.000 0.493 45 P HA -0.096 nan 4.420 nan 0.000 0.220 45 P C 0.650 177.900 177.300 -0.083 0.000 1.144 45 P CA 0.747 63.785 63.100 -0.105 0.000 0.800 45 P CB 0.276 31.928 31.700 -0.079 0.000 0.772 46 N N -2.261 116.436 118.700 -0.006 0.000 2.461 46 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 46 N C -0.259 175.027 175.510 -0.372 0.000 1.134 46 N CA 0.669 53.625 53.050 -0.157 0.000 0.878 46 N CB 0.041 38.430 38.487 -0.162 0.000 0.972 46 N HN 0.280 nan 8.380 nan 0.000 0.456 47 W N -0.304 120.992 121.300 -0.008 0.000 3.022 47 W HA 0.422 5.081 4.660 -0.002 0.000 0.335 47 W C -0.767 175.740 176.519 -0.019 0.000 1.133 47 W CA -0.670 56.704 57.345 0.049 0.000 1.219 47 W CB 0.606 30.070 29.460 0.006 0.000 1.409 47 W HN -0.208 nan 8.180 nan 0.000 0.507 48 Y N 0.966 121.426 120.300 0.266 0.000 2.570 48 Y HA 0.472 5.021 4.550 -0.001 0.000 0.345 48 Y C -0.052 175.964 175.900 0.193 0.000 1.014 48 Y CA -1.741 56.480 58.100 0.201 0.000 1.063 48 Y CB 2.153 40.732 38.460 0.199 0.000 1.272 48 Y HN 0.233 nan 8.280 nan 0.000 0.477 49 K N 1.500 122.081 120.400 0.303 0.000 2.183 49 K HA 0.864 5.183 4.320 -0.001 0.000 0.274 49 K C -1.288 175.437 176.600 0.208 0.000 1.009 49 K CA -0.290 56.125 56.287 0.212 0.000 0.888 49 K CB 0.806 33.390 32.500 0.139 0.000 1.078 49 K HN 0.788 nan 8.250 nan 0.000 0.459 50 A N 3.638 126.557 122.820 0.165 0.000 2.593 50 A HA 0.558 4.877 4.320 -0.001 0.000 0.290 50 A C -1.563 176.070 177.584 0.081 0.000 1.126 50 A CA -0.975 51.127 52.037 0.107 0.000 0.695 50 A CB 1.388 20.431 19.000 0.071 0.000 1.290 50 A HN 0.699 nan 8.150 nan 0.000 0.414 51 K N 0.823 121.247 120.400 0.040 0.000 2.259 51 K HA 0.456 4.775 4.320 -0.001 0.000 0.249 51 K C -0.743 175.863 176.600 0.009 0.000 0.942 51 K CA -0.879 55.428 56.287 0.033 0.000 0.816 51 K CB 1.764 34.278 32.500 0.023 0.000 1.155 51 K HN 0.851 nan 8.250 nan 0.000 0.428 52 N N 0.703 119.418 118.700 0.024 0.000 2.563 52 N HA 0.092 4.832 4.740 -0.001 0.000 0.288 52 N C 0.551 176.061 175.510 0.001 0.000 1.246 52 N CA -0.734 52.322 53.050 0.010 0.000 0.946 52 N CB 0.533 39.052 38.487 0.053 0.000 1.213 52 N HN 0.530 nan 8.380 nan 0.000 0.578 53 K N -1.149 119.247 120.400 -0.007 0.000 2.242 53 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 53 K C 1.146 177.747 176.600 0.002 0.000 1.045 53 K CA 2.208 58.490 56.287 -0.008 0.000 0.930 53 K CB -0.773 31.723 32.500 -0.007 0.000 0.726 53 K HN 0.416 nan 8.250 nan 0.000 0.462 54 V N -3.801 116.121 119.914 0.013 0.000 3.621 54 V HA 0.447 4.566 4.120 -0.001 0.000 0.285 54 V C 1.130 177.233 176.094 0.016 0.000 1.346 54 V CA 0.264 62.572 62.300 0.014 0.000 1.104 54 V CB -0.038 31.797 31.823 0.019 0.000 0.913 54 V HN 0.511 nan 8.190 nan 0.000 0.432 55 G N 0.692 109.503 108.800 0.017 0.000 2.194 55 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.236 55 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.236 55 G C 0.405 175.323 174.900 0.030 0.000 0.987 55 G CA 0.076 45.188 45.100 0.020 0.000 0.635 55 G HN 0.607 nan 8.290 nan 0.000 0.520 56 R N 1.018 121.541 120.500 0.038 0.000 2.623 56 R HA 0.441 4.780 4.340 -0.001 0.000 0.271 56 R C 0.232 176.569 176.300 0.062 0.000 1.043 56 R CA 0.445 56.575 56.100 0.050 0.000 1.083 56 R CB 0.560 30.895 30.300 0.057 0.000 0.974 56 R HN 0.500 nan 8.270 nan 0.000 0.436 57 E N 0.490 120.730 120.200 0.066 0.000 2.256 57 E HA 0.587 4.936 4.350 -0.001 0.000 0.267 57 E C -0.769 175.890 176.600 0.097 0.000 0.892 57 E CA -0.765 55.683 56.400 0.079 0.000 0.775 57 E CB 1.850 31.588 29.700 0.064 0.000 1.207 57 E HN 0.719 nan 8.360 nan 0.000 0.420 58 G N 2.332 111.208 108.800 0.127 0.000 2.430 58 G HA2 0.276 4.235 3.960 -0.001 0.000 0.300 58 G HA3 0.276 4.235 3.960 -0.001 0.000 0.300 58 G C -1.493 173.525 174.900 0.197 0.000 1.330 58 G CA -0.793 44.396 45.100 0.148 0.000 0.813 58 G HN 0.386 nan 8.290 nan 0.000 0.487 59 I N 1.313 122.018 120.570 0.225 0.000 2.396 59 I HA 0.535 4.704 4.170 -0.001 0.000 0.292 59 I C 0.499 176.878 176.117 0.437 0.000 0.999 59 I CA -0.619 60.860 61.300 0.298 0.000 1.310 59 I CB 0.591 38.714 38.000 0.204 0.000 1.404 59 I HN 0.643 nan 8.210 nan 0.000 0.496 60 I N 5.083 125.915 120.570 0.436 0.000 2.828 60 I HA 0.677 4.847 4.170 -0.001 0.000 0.302 60 I C -2.853 173.293 176.117 0.049 0.000 1.101 60 I CA -2.280 59.180 61.300 0.266 0.000 1.031 60 I CB 2.904 41.075 38.000 0.285 0.000 1.231 60 I HN 0.233 nan 8.210 nan 0.000 0.427 61 P HA 0.222 nan 4.420 nan 0.000 0.293 61 P C 0.383 177.518 177.300 -0.276 0.000 1.300 61 P CA -0.266 62.289 63.100 -0.909 0.000 0.792 61 P CB 1.936 32.778 31.700 -1.431 0.000 0.925 62 A N 4.793 127.526 122.820 -0.144 0.000 1.884 62 A HA -0.293 4.026 4.320 -0.001 0.000 0.219 62 A C 2.083 179.738 177.584 0.119 0.000 1.197 62 A CA 2.492 54.569 52.037 0.068 0.000 0.637 62 A CB -1.841 17.141 19.000 -0.029 0.000 0.827 62 A HN 0.588 nan 8.150 nan 0.000 0.450 63 N N -1.866 116.868 118.700 0.056 0.000 2.513 63 N HA -0.160 4.579 4.740 -0.001 0.000 0.187 63 N C 0.995 176.685 175.510 0.300 0.000 1.056 63 N CA 1.205 54.354 53.050 0.164 0.000 0.907 63 N CB -0.389 38.186 38.487 0.147 0.000 0.954 63 N HN 0.557 nan 8.380 nan 0.000 0.445 64 Y N -0.803 119.543 120.300 0.077 0.000 2.500 64 Y HA 0.204 4.753 4.550 -0.002 0.000 0.270 64 Y C 0.676 176.571 175.900 -0.008 0.000 1.134 64 Y CA -0.112 58.091 58.100 0.171 0.000 1.293 64 Y CB 0.151 38.786 38.460 0.291 0.000 1.063 64 Y HN -0.038 nan 8.280 nan 0.000 0.534 65 V N -1.800 118.153 119.914 0.065 0.000 3.074 65 V HA 0.607 4.727 4.120 -0.001 0.000 0.314 65 V C -0.866 175.151 176.094 -0.129 0.000 1.117 65 V CA -1.087 61.123 62.300 -0.150 0.000 1.014 65 V CB 2.286 33.916 31.823 -0.323 0.000 1.057 65 V HN -0.030 nan 8.190 nan 0.000 0.438 66 Q N 1.490 121.127 119.800 -0.272 0.000 2.337 66 Q HA 0.407 4.747 4.340 -0.001 0.000 0.270 66 Q C -0.772 174.971 176.000 -0.428 0.000 1.043 66 Q CA -0.762 54.904 55.803 -0.229 0.000 0.794 66 Q CB 2.131 30.770 28.738 -0.165 0.000 1.281 66 Q HN 0.911 nan 8.270 nan 0.000 0.446 67 K N 3.625 123.744 120.400 -0.468 0.000 2.436 67 K HA 0.042 4.361 4.320 -0.001 0.000 0.282 67 K C -0.494 175.888 176.600 -0.362 0.000 1.044 67 K CA 0.021 55.959 56.287 -0.582 0.000 1.028 67 K CB 0.560 32.773 32.500 -0.478 0.000 0.919 67 K HN 0.523 nan 8.250 nan 0.000 0.474 68 R N 4.044 124.288 120.500 -0.426 0.000 2.221 68 R HA 0.077 4.416 4.340 -0.001 0.000 0.327 68 R C -0.683 175.470 176.300 -0.246 0.000 1.033 68 R CA -0.250 55.573 56.100 -0.462 0.000 0.887 68 R CB 0.612 30.485 30.300 -0.711 0.000 1.057 68 R HN 0.832 nan 8.270 nan 0.000 0.455 69 E N 2.583 122.766 120.200 -0.028 0.000 2.433 69 E HA 0.443 4.792 4.350 -0.001 0.000 0.273 69 E C -0.699 176.124 176.600 0.370 0.000 0.950 69 E CA -1.431 55.046 56.400 0.128 0.000 0.796 69 E CB 1.143 30.883 29.700 0.067 0.000 1.330 69 E HN 0.568 nan 8.360 nan 0.000 0.455 70 G N 0.167 109.116 108.800 0.250 0.000 2.441 70 G HA2 0.369 4.328 3.960 -0.001 0.000 0.243 70 G HA3 0.369 4.328 3.960 -0.001 0.000 0.243 70 G C -0.536 174.411 174.900 0.079 0.000 1.281 70 G CA -0.535 44.680 45.100 0.191 0.000 0.854 70 G HN 0.220 nan 8.290 nan 0.000 0.560 71 V N 2.691 122.575 119.914 -0.050 0.000 2.350 71 V HA 0.254 4.373 4.120 -0.001 0.000 0.276 71 V C 0.692 176.708 176.094 -0.129 0.000 1.028 71 V CA -0.382 61.817 62.300 -0.169 0.000 0.860 71 V CB 1.442 32.985 31.823 -0.468 0.000 0.990 71 V HN 0.900 nan 8.190 nan 0.000 0.453 72 K N 3.364 123.718 120.400 -0.077 0.000 2.358 72 K HA 0.257 4.576 4.320 -0.001 0.000 0.197 72 K C 1.938 178.507 176.600 -0.050 0.000 1.025 72 K CA 0.594 56.860 56.287 -0.036 0.000 1.104 72 K CB 0.502 33.002 32.500 0.001 0.000 0.855 72 K HN 0.742 nan 8.250 nan 0.000 0.531 73 A N 2.067 124.833 122.820 -0.090 0.000 2.093 73 A HA -0.151 4.168 4.320 -0.001 0.000 0.222 73 A C 1.549 179.097 177.584 -0.060 0.000 1.162 73 A CA 1.842 53.830 52.037 -0.081 0.000 0.655 73 A CB -1.061 17.869 19.000 -0.117 0.000 0.805 73 A HN 0.487 nan 8.150 nan 0.000 0.461 74 G N -1.289 107.475 108.800 -0.060 0.000 2.651 74 G HA2 -0.472 3.487 3.960 -0.001 0.000 0.315 74 G HA3 -0.472 3.487 3.960 -0.001 0.000 0.315 74 G C 1.238 176.121 174.900 -0.029 0.000 1.258 74 G CA 2.208 47.287 45.100 -0.036 0.000 1.002 74 G HN 1.415 nan 8.290 nan 0.000 0.551 75 T N -1.004 113.535 114.554 -0.025 0.000 3.072 75 T HA 0.155 4.504 4.350 -0.001 0.000 0.266 75 T C 1.776 176.462 174.700 -0.022 0.000 1.127 75 T CA 1.733 63.819 62.100 -0.023 0.000 1.107 75 T CB -0.039 68.812 68.868 -0.027 0.000 0.910 75 T HN 0.637 nan 8.240 nan 0.000 0.513 76 K N 0.666 121.049 120.400 -0.029 0.000 2.525 76 K HA 0.258 4.577 4.320 -0.001 0.000 0.192 76 K C 0.183 176.762 176.600 -0.036 0.000 1.029 76 K CA -0.018 56.249 56.287 -0.034 0.000 1.029 76 K CB -0.177 32.300 32.500 -0.038 0.000 0.814 76 K HN 0.426 nan 8.250 nan 0.000 0.503 77 L N 0.876 122.083 121.223 -0.026 0.000 2.349 77 L HA 0.135 4.474 4.340 -0.001 0.000 0.275 77 L C 0.222 177.091 176.870 -0.002 0.000 1.115 77 L CA -0.234 54.597 54.840 -0.014 0.000 0.820 77 L CB 1.353 43.420 42.059 0.013 0.000 1.135 77 L HN -0.063 nan 8.230 nan 0.000 0.445 78 S N 1.909 117.599 115.700 -0.016 0.000 2.541 78 S HA 0.473 4.942 4.470 -0.001 0.000 0.271 78 S C 0.354 174.913 174.600 -0.069 0.000 1.133 78 S CA -0.698 57.474 58.200 -0.046 0.000 0.876 78 S CB 1.461 64.608 63.200 -0.089 0.000 1.105 78 S HN 0.579 nan 8.310 nan 0.000 0.470 79 L N 2.552 123.724 121.223 -0.085 0.000 2.509 79 L HA 0.316 4.656 4.340 -0.001 0.000 0.222 79 L C 0.518 177.213 176.870 -0.291 0.000 1.123 79 L CA 0.647 55.434 54.840 -0.087 0.000 0.856 79 L CB -0.125 41.917 42.059 -0.029 0.000 0.985 79 L HN 0.576 nan 8.230 nan 0.000 0.456 80 M N -0.373 118.929 119.600 -0.496 0.000 2.944 80 M HA 0.224 4.703 4.480 -0.001 0.000 0.235 80 M C -1.941 173.845 176.300 -0.858 0.000 1.188 80 M CA -1.323 53.286 55.300 -1.151 0.000 0.688 80 M CB 1.088 33.176 32.600 -0.854 0.000 1.406 80 M HN -0.208 nan 8.290 nan 0.000 0.479 81 P HA -0.144 nan 4.420 nan 0.000 0.216 81 P C 1.227 178.425 177.300 -0.171 0.000 1.153 81 P CA 1.413 64.333 63.100 -0.300 0.000 0.848 81 P CB -0.222 31.380 31.700 -0.164 0.000 0.787 82 W N -1.734 119.614 121.300 0.079 0.000 2.721 82 W HA 0.069 4.729 4.660 -0.001 0.000 0.245 82 W C 0.023 176.582 176.519 0.067 0.000 1.276 82 W CA -0.513 56.831 57.345 -0.001 0.000 1.342 82 W CB -1.431 28.073 29.460 0.073 0.000 1.135 82 W HN -0.082 nan 8.180 nan 0.000 0.654 83 F N 2.673 122.659 119.950 0.060 0.000 2.404 83 F HA 0.280 4.806 4.527 -0.001 0.000 0.358 83 F C 1.188 177.134 175.800 0.243 0.000 1.120 83 F CA -0.896 57.200 58.000 0.159 0.000 1.144 83 F CB 0.467 39.434 39.000 -0.054 0.000 1.133 83 F HN -0.137 nan 8.300 nan 0.000 0.495 84 H N 3.598 122.386 119.070 -0.470 0.000 2.422 84 H HA 0.399 4.954 4.556 -0.001 0.000 0.303 84 H C 1.269 176.151 175.328 -0.743 0.000 1.033 84 H CA 0.038 55.793 56.048 -0.487 0.000 1.335 84 H CB 0.556 30.201 29.762 -0.195 0.000 1.458 84 H HN 0.807 nan 8.280 nan 0.000 0.556 85 G N 1.095 109.520 108.800 -0.624 0.000 2.378 85 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.198 85 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.198 85 G C -1.156 173.726 174.900 -0.030 0.000 1.223 85 G CA -0.871 44.006 45.100 -0.372 0.000 1.088 85 G HN 0.126 nan 8.290 nan 0.000 0.530 86 K N 1.225 121.633 120.400 0.013 0.000 2.165 86 K HA 0.414 4.734 4.320 -0.001 0.000 0.270 86 K C 0.380 176.994 176.600 0.024 0.000 1.091 86 K CA 0.741 57.052 56.287 0.040 0.000 1.019 86 K CB -0.525 32.000 32.500 0.042 0.000 1.101 86 K HN 0.684 nan 8.250 nan 0.000 0.397 87 I N -0.992 119.601 120.570 0.039 0.000 2.656 87 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 87 I C 0.167 176.315 176.117 0.051 0.000 1.144 87 I CA -1.103 60.220 61.300 0.038 0.000 1.038 87 I CB 2.003 40.027 38.000 0.040 0.000 1.244 87 I HN 0.321 nan 8.210 nan 0.000 0.420 88 T N 1.657 116.240 114.554 0.050 0.000 2.906 88 T HA 0.019 4.368 4.350 -0.001 0.000 0.329 88 T C 1.165 175.909 174.700 0.073 0.000 1.091 88 T CA 0.518 62.653 62.100 0.060 0.000 1.127 88 T CB 0.567 69.468 68.868 0.054 0.000 1.035 88 T HN 0.999 nan 8.240 nan 0.000 0.547 89 R N 0.963 121.520 120.500 0.096 0.000 2.293 89 R HA -0.017 4.322 4.340 -0.001 0.000 0.219 89 R C 1.540 177.939 176.300 0.165 0.000 1.091 89 R CA 1.468 57.651 56.100 0.139 0.000 1.004 89 R CB -0.493 29.934 30.300 0.213 0.000 0.865 89 R HN 0.778 nan 8.270 nan 0.000 0.469 90 E N 1.043 121.313 120.200 0.117 0.000 2.060 90 E HA -0.051 4.299 4.350 -0.001 0.000 0.189 90 E C 1.930 178.587 176.600 0.094 0.000 0.974 90 E CA 1.043 57.507 56.400 0.107 0.000 0.808 90 E CB -0.142 29.605 29.700 0.077 0.000 0.768 90 E HN 0.422 nan 8.360 nan 0.000 0.453 91 Q N 0.519 120.365 119.800 0.076 0.000 2.133 91 Q HA -0.234 4.105 4.340 -0.001 0.000 0.208 91 Q C 2.250 178.297 176.000 0.077 0.000 0.991 91 Q CA 1.597 57.442 55.803 0.070 0.000 0.867 91 Q CB -0.352 28.421 28.738 0.057 0.000 0.911 91 Q HN 0.307 nan 8.270 nan 0.000 0.417 92 A N 1.224 124.085 122.820 0.069 0.000 1.902 92 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 92 A C 1.851 179.471 177.584 0.060 0.000 1.181 92 A CA 1.580 53.641 52.037 0.040 0.000 0.623 92 A CB -0.394 18.585 19.000 -0.035 0.000 0.818 92 A HN 0.363 nan 8.150 nan 0.000 0.443 93 E N -0.435 119.832 120.200 0.112 0.000 2.047 93 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 93 E C 2.308 178.982 176.600 0.123 0.000 0.987 93 E CA 1.391 57.876 56.400 0.141 0.000 0.799 93 E CB -0.258 29.541 29.700 0.165 0.000 0.752 93 E HN 0.810 nan 8.360 nan 0.000 0.449 94 R N 1.107 121.681 120.500 0.124 0.000 2.120 94 R HA -0.089 4.251 4.340 -0.001 0.000 0.234 94 R C 2.039 178.438 176.300 0.166 0.000 1.123 94 R CA 1.098 57.297 56.100 0.165 0.000 0.975 94 R CB -0.608 29.773 30.300 0.134 0.000 0.866 94 R HN 0.131 nan 8.270 nan 0.000 0.446 95 L N 0.778 122.050 121.223 0.082 0.000 2.622 95 L HA 0.027 4.366 4.340 -0.001 0.000 0.233 95 L C 0.269 177.081 176.870 -0.097 0.000 1.156 95 L CA 0.335 55.183 54.840 0.014 0.000 0.866 95 L CB 0.129 42.223 42.059 0.057 0.000 0.980 95 L HN 0.180 nan 8.230 nan 0.000 0.448 96 L N -1.829 119.349 121.223 -0.075 0.000 2.980 96 L HA 0.099 4.438 4.340 -0.001 0.000 0.314 96 L C 0.671 177.503 176.870 -0.064 0.000 1.303 96 L CA -0.149 54.617 54.840 -0.124 0.000 0.785 96 L CB 0.070 42.105 42.059 -0.040 0.000 1.190 96 L HN 0.061 nan 8.230 nan 0.000 0.567 97 Y N -1.708 118.610 120.300 0.030 0.000 2.439 97 Y HA 0.269 4.819 4.550 -0.001 0.000 0.292 97 Y C -1.383 174.530 175.900 0.023 0.000 1.130 97 Y CA -1.188 56.928 58.100 0.027 0.000 1.254 97 Y CB -1.963 36.510 38.460 0.023 0.000 1.000 97 Y HN 0.194 nan 8.280 nan 0.000 0.554 98 P HA 0.152 nan 4.420 nan 0.000 0.274 98 P C -2.327 174.996 177.300 0.037 0.000 1.291 98 P CA -1.155 61.978 63.100 0.056 0.000 0.815 98 P CB 0.998 32.654 31.700 -0.073 0.000 0.897 99 P HA -0.059 nan 4.420 nan 0.000 0.274 99 P C 0.146 177.466 177.300 0.034 0.000 1.370 99 P CA 0.929 64.060 63.100 0.052 0.000 0.760 99 P CB 0.011 31.746 31.700 0.058 0.000 1.308 100 E N -0.278 119.935 120.200 0.022 0.000 2.231 100 E HA 0.193 4.542 4.350 -0.001 0.000 0.277 100 E C 0.398 177.006 176.600 0.013 0.000 0.999 100 E CA -0.330 56.080 56.400 0.017 0.000 0.827 100 E CB 0.592 30.300 29.700 0.013 0.000 1.101 100 E HN -0.003 nan 8.360 nan 0.000 0.393 101 T N 0.852 115.416 114.554 0.016 0.000 2.785 101 T HA 0.142 4.491 4.350 -0.001 0.000 0.341 101 T C 1.246 175.961 174.700 0.024 0.000 1.093 101 T CA 0.974 63.084 62.100 0.017 0.000 1.103 101 T CB 0.108 68.984 68.868 0.014 0.000 1.011 101 T HN 0.719 nan 8.240 nan 0.000 0.549 102 G N 0.407 109.228 108.800 0.036 0.000 2.205 102 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.269 102 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.269 102 G C 0.253 175.223 174.900 0.117 0.000 0.977 102 G CA 0.111 45.262 45.100 0.085 0.000 0.652 102 G HN 0.684 nan 8.290 nan 0.000 0.539 103 L N 2.088 123.334 121.223 0.037 0.000 2.375 103 L HA 0.589 4.928 4.340 -0.001 0.000 0.276 103 L C 0.594 177.450 176.870 -0.023 0.000 1.162 103 L CA -0.364 54.447 54.840 -0.048 0.000 0.991 103 L CB -1.384 40.635 42.059 -0.067 0.000 1.315 103 L HN 0.272 nan 8.230 nan 0.000 0.431 104 F N 4.965 124.866 119.950 -0.083 0.000 2.461 104 F HA 0.831 5.358 4.527 -0.001 0.000 0.337 104 F C -0.922 174.817 175.800 -0.102 0.000 1.079 104 F CA -1.256 56.675 58.000 -0.114 0.000 1.032 104 F CB 1.036 39.932 39.000 -0.173 0.000 1.327 104 F HN 0.193 nan 8.300 nan 0.000 0.491 105 L N 1.455 122.759 121.223 0.134 0.000 2.672 105 L HA 0.547 4.886 4.340 -0.001 0.000 0.256 105 L C -2.120 174.801 176.870 0.085 0.000 0.946 105 L CA -0.572 54.251 54.840 -0.028 0.000 0.889 105 L CB 1.854 43.780 42.059 -0.221 0.000 1.441 105 L HN 0.668 nan 8.230 nan 0.000 0.418 106 V N 4.179 124.178 119.914 0.141 0.000 2.513 106 V HA 0.663 4.783 4.120 -0.001 0.000 0.299 106 V C -0.337 175.897 176.094 0.232 0.000 1.035 106 V CA -0.644 61.800 62.300 0.240 0.000 0.889 106 V CB 2.125 34.215 31.823 0.445 0.000 0.988 106 V HN 0.847 nan 8.190 nan 0.000 0.440 107 R N 2.644 123.291 120.500 0.245 0.000 2.513 107 R HA 0.575 4.914 4.340 -0.001 0.000 0.301 107 R C -0.557 175.969 176.300 0.376 0.000 0.968 107 R CA -0.669 55.569 56.100 0.230 0.000 0.872 107 R CB 2.076 32.439 30.300 0.104 0.000 1.177 107 R HN 0.701 nan 8.270 nan 0.000 0.444 108 E N 3.453 123.922 120.200 0.447 0.000 2.069 108 E HA 0.091 4.440 4.350 -0.001 0.000 0.254 108 E C -0.737 175.962 176.600 0.166 0.000 1.088 108 E CA -0.323 56.337 56.400 0.433 0.000 1.017 108 E CB 0.542 30.636 29.700 0.656 0.000 1.226 108 E HN 0.725 nan 8.360 nan 0.000 0.458 109 S N 1.579 117.351 115.700 0.119 0.000 2.687 109 S HA 0.251 4.720 4.470 -0.001 0.000 0.283 109 S C 0.615 175.249 174.600 0.057 0.000 1.170 109 S CA -0.689 57.560 58.200 0.082 0.000 1.008 109 S CB 1.731 64.986 63.200 0.092 0.000 1.026 109 S HN 0.208 nan 8.310 nan 0.000 0.541 110 T N 2.324 116.916 114.554 0.063 0.000 3.330 110 T HA 0.172 4.521 4.350 -0.001 0.000 0.249 110 T C 1.426 176.187 174.700 0.102 0.000 0.980 110 T CA -0.370 61.772 62.100 0.070 0.000 0.920 110 T CB -0.977 67.928 68.868 0.061 0.000 1.065 110 T HN 0.684 nan 8.240 nan 0.000 0.588 111 N N 1.168 119.933 118.700 0.110 0.000 2.242 111 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 111 N C 0.826 176.461 175.510 0.207 0.000 1.005 111 N CA 1.761 54.893 53.050 0.136 0.000 0.877 111 N CB 0.053 38.623 38.487 0.139 0.000 0.983 111 N HN 0.809 nan 8.380 nan 0.000 0.439 112 Y N -1.944 118.374 120.300 0.031 0.000 2.744 112 Y HA 0.074 4.624 4.550 -0.001 0.000 0.287 112 Y C -1.721 174.193 175.900 0.024 0.000 0.926 112 Y CA -0.510 57.606 58.100 0.027 0.000 1.131 112 Y CB -0.515 37.963 38.460 0.030 0.000 1.372 112 Y HN 0.023 nan 8.280 nan 0.000 0.519 113 P HA 0.434 nan 4.420 nan 0.000 0.333 113 P C -0.009 177.296 177.300 0.010 0.000 1.370 113 P CA 0.765 63.853 63.100 -0.021 0.000 0.851 113 P CB 0.608 32.242 31.700 -0.109 0.000 2.082 114 G N -1.369 107.408 108.800 -0.038 0.000 4.165 114 G HA2 0.144 4.103 3.960 -0.001 0.000 0.287 114 G HA3 0.144 4.103 3.960 -0.001 0.000 0.287 114 G C -0.222 174.536 174.900 -0.236 0.000 1.019 114 G CA -0.160 44.891 45.100 -0.082 0.000 0.806 114 G HN 0.223 nan 8.290 nan 0.000 0.447 115 D N 0.216 120.482 120.400 -0.223 0.000 2.446 115 D HA 0.443 5.082 4.640 -0.001 0.000 0.288 115 D C -0.127 175.820 176.300 -0.588 0.000 1.195 115 D CA 0.025 53.788 54.000 -0.395 0.000 1.095 115 D CB 0.405 41.197 40.800 -0.015 0.000 1.153 115 D HN 0.175 nan 8.370 nan 0.000 0.568 116 Y N -1.168 119.199 120.300 0.112 0.000 2.857 116 Y HA 0.575 5.125 4.550 -0.001 0.000 0.318 116 Y C -0.072 175.899 175.900 0.118 0.000 1.313 116 Y CA -0.787 57.390 58.100 0.129 0.000 1.117 116 Y CB 1.282 39.823 38.460 0.135 0.000 1.344 116 Y HN 0.007 nan 8.280 nan 0.000 0.525 117 T N 1.695 116.435 114.554 0.310 0.000 3.097 117 T HA 0.374 4.724 4.350 -0.001 0.000 0.332 117 T C -1.960 172.823 174.700 0.140 0.000 1.269 117 T CA -0.543 61.674 62.100 0.195 0.000 1.076 117 T CB 1.696 70.652 68.868 0.147 0.000 1.209 117 T HN 0.500 nan 8.240 nan 0.000 0.474 118 L N 2.771 124.059 121.223 0.107 0.000 2.307 118 L HA 0.749 5.088 4.340 -0.001 0.000 0.282 118 L C -0.951 175.929 176.870 0.015 0.000 1.051 118 L CA -0.287 54.568 54.840 0.025 0.000 0.804 118 L CB 0.479 42.494 42.059 -0.073 0.000 1.197 118 L HN 0.889 nan 8.230 nan 0.000 0.431 119 C N 5.372 124.656 119.300 -0.027 0.000 2.386 119 C HA 0.657 5.117 4.460 -0.001 0.000 0.318 119 C C -0.072 174.931 174.990 0.022 0.000 1.128 119 C CA -1.118 57.870 59.018 -0.051 0.000 1.438 119 C CB 0.156 27.751 27.740 -0.243 0.000 1.987 119 C HN 0.585 nan 8.230 nan 0.000 0.426 120 V N 2.175 122.111 119.914 0.037 0.000 2.732 120 V HA 0.538 4.657 4.120 -0.001 0.000 0.310 120 V C 0.484 176.617 176.094 0.065 0.000 1.053 120 V CA -0.212 62.107 62.300 0.032 0.000 0.957 120 V CB 2.119 33.892 31.823 -0.083 0.000 1.018 120 V HN 0.773 nan 8.190 nan 0.000 0.452 121 S N 1.901 117.630 115.700 0.048 0.000 2.835 121 S HA 0.171 4.640 4.470 -0.001 0.000 0.286 121 S C -0.101 174.524 174.600 0.041 0.000 1.194 121 S CA -0.500 57.730 58.200 0.050 0.000 1.031 121 S CB -0.625 62.592 63.200 0.028 0.000 1.216 121 S HN 0.802 nan 8.310 nan 0.000 0.502 122 c N 5.696 124.326 118.600 0.051 0.000 2.262 122 c HA 0.301 4.870 4.570 -0.001 0.000 0.413 122 c C 0.102 174.215 174.090 0.039 0.000 1.019 122 c CA -0.725 55.628 56.329 0.040 0.000 1.320 122 c CB -1.919 40.624 42.510 0.054 0.000 1.657 122 c HN 0.779 nan 8.230 nan 0.000 0.510 123 E N 1.665 121.884 120.200 0.032 0.000 3.730 123 E HA -0.208 4.141 4.350 -0.001 0.000 0.210 123 E C 0.990 177.610 176.600 0.033 0.000 2.009 123 E CA 1.431 57.849 56.400 0.030 0.000 0.925 123 E CB -1.140 28.575 29.700 0.024 0.000 0.994 123 E HN 1.257 nan 8.360 nan 0.000 0.339 124 G N 1.674 110.496 108.800 0.037 0.000 2.812 124 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.219 124 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.219 124 G C 0.388 175.316 174.900 0.046 0.000 1.275 124 G CA 1.041 46.164 45.100 0.039 0.000 0.769 124 G HN 0.638 nan 8.290 nan 0.000 0.527 125 K N 0.331 120.760 120.400 0.047 0.000 2.352 125 K HA 0.718 5.038 4.320 -0.001 0.000 0.240 125 K C -0.107 176.538 176.600 0.076 0.000 1.017 125 K CA -0.116 56.204 56.287 0.055 0.000 0.851 125 K CB 2.146 34.668 32.500 0.037 0.000 1.261 125 K HN 1.052 nan 8.250 nan 0.000 0.451 126 V N 0.831 120.805 119.914 0.100 0.000 2.318 126 V HA 0.549 4.668 4.120 -0.001 0.000 0.271 126 V C -0.510 175.723 176.094 0.231 0.000 1.030 126 V CA -0.714 61.685 62.300 0.164 0.000 0.844 126 V CB 0.884 32.832 31.823 0.208 0.000 1.015 126 V HN 0.611 nan 8.190 nan 0.000 0.460 127 E N 3.566 123.913 120.200 0.245 0.000 2.331 127 E HA 0.390 4.739 4.350 -0.001 0.000 0.272 127 E C -0.512 176.421 176.600 0.556 0.000 1.036 127 E CA -0.073 56.512 56.400 0.309 0.000 0.864 127 E CB 1.064 30.979 29.700 0.357 0.000 1.035 127 E HN 0.878 nan 8.360 nan 0.000 0.408 128 H N 1.733 120.931 119.070 0.213 0.000 2.505 128 H HA 0.298 4.853 4.556 -0.001 0.000 0.338 128 H C -0.904 174.580 175.328 0.260 0.000 1.057 128 H CA -0.727 55.456 56.048 0.226 0.000 1.202 128 H CB 0.954 30.787 29.762 0.118 0.000 1.466 128 H HN 0.344 nan 8.280 nan 0.000 0.499 129 Y N 2.161 122.525 120.300 0.107 0.000 2.345 129 Y HA 0.226 4.775 4.550 -0.001 0.000 0.331 129 Y C 0.279 176.219 175.900 0.066 0.000 0.959 129 Y CA -1.181 56.949 58.100 0.051 0.000 1.204 129 Y CB 0.789 39.239 38.460 -0.016 0.000 1.135 129 Y HN 0.429 nan 8.280 nan 0.000 0.477 130 R N 4.326 124.925 120.500 0.165 0.000 2.345 130 R HA 0.311 4.650 4.340 -0.001 0.000 0.331 130 R C -0.583 175.807 176.300 0.150 0.000 1.067 130 R CA 0.012 56.199 56.100 0.145 0.000 0.962 130 R CB 0.130 30.491 30.300 0.101 0.000 0.987 130 R HN 0.582 nan 8.270 nan 0.000 0.451 131 I N 4.214 124.893 120.570 0.182 0.000 2.474 131 I HA 0.142 4.311 4.170 -0.001 0.000 0.287 131 I C 0.573 176.812 176.117 0.203 0.000 1.048 131 I CA -0.096 61.322 61.300 0.196 0.000 1.383 131 I CB 0.931 39.063 38.000 0.220 0.000 1.412 131 I HN 0.386 nan 8.210 nan 0.000 0.531 132 M N 6.172 125.883 119.600 0.185 0.000 2.336 132 M HA 0.295 4.774 4.480 -0.001 0.000 0.342 132 M C -1.126 175.348 176.300 0.289 0.000 1.128 132 M CA -0.630 54.782 55.300 0.187 0.000 1.016 132 M CB 1.761 34.425 32.600 0.107 0.000 1.665 132 M HN 0.375 nan 8.290 nan 0.000 0.445 133 Y N 2.927 123.320 120.300 0.153 0.000 2.478 133 Y HA 0.426 4.975 4.550 -0.001 0.000 0.329 133 Y C -1.352 174.654 175.900 0.176 0.000 0.967 133 Y CA -0.614 57.589 58.100 0.171 0.000 1.255 133 Y CB 0.246 38.798 38.460 0.153 0.000 1.103 133 Y HN 0.658 nan 8.280 nan 0.000 0.497 134 H N 4.118 123.061 119.070 -0.212 0.000 2.759 134 H HA 0.573 5.128 4.556 -0.001 0.000 0.354 134 H C -0.016 175.166 175.328 -0.243 0.000 1.074 134 H CA -0.287 55.643 56.048 -0.197 0.000 1.226 134 H CB 1.649 31.383 29.762 -0.048 0.000 1.648 134 H HN 0.743 nan 8.280 nan 0.000 0.529 135 A N 3.186 125.573 122.820 -0.723 0.000 2.739 135 A HA -0.187 4.132 4.320 -0.001 0.000 0.296 135 A C 1.026 178.404 177.584 -0.344 0.000 1.488 135 A CA 1.127 52.872 52.037 -0.488 0.000 0.746 135 A CB -2.499 16.287 19.000 -0.358 0.000 1.047 135 A HN 1.569 nan 8.150 nan 0.000 0.477 136 S N -1.976 113.434 115.700 -0.484 0.000 3.587 136 S HA -0.188 4.281 4.470 -0.001 0.000 0.337 136 S C 0.059 174.563 174.600 -0.160 0.000 1.119 136 S CA 1.919 59.919 58.200 -0.334 0.000 0.976 136 S CB -0.942 62.190 63.200 -0.113 0.000 0.922 136 S HN 1.183 nan 8.310 nan 0.000 0.503 137 K N -0.336 119.932 120.400 -0.221 0.000 2.536 137 K HA 0.635 4.955 4.320 -0.001 0.000 0.269 137 K C -0.610 176.132 176.600 0.238 0.000 0.965 137 K CA -0.591 55.758 56.287 0.102 0.000 0.860 137 K CB 1.569 34.153 32.500 0.140 0.000 1.423 137 K HN 0.147 nan 8.250 nan 0.000 0.438 138 L N 0.641 122.073 121.223 0.348 0.000 2.334 138 L HA 0.626 4.965 4.340 -0.001 0.000 0.276 138 L C 0.035 177.054 176.870 0.249 0.000 1.014 138 L CA -0.627 54.426 54.840 0.356 0.000 0.815 138 L CB 1.921 44.194 42.059 0.355 0.000 1.268 138 L HN 0.618 nan 8.230 nan 0.000 0.428 139 S N 1.297 117.086 115.700 0.148 0.000 2.552 139 S HA 0.595 5.064 4.470 -0.001 0.000 0.272 139 S C -0.035 174.588 174.600 0.040 0.000 1.150 139 S CA -0.494 57.683 58.200 -0.039 0.000 0.849 139 S CB 1.416 64.275 63.200 -0.568 0.000 1.113 139 S HN 0.559 nan 8.310 nan 0.000 0.458 140 I N 1.200 121.811 120.570 0.069 0.000 3.366 140 I HA 0.155 4.324 4.170 -0.001 0.000 0.267 140 I C 1.442 177.581 176.117 0.038 0.000 1.149 140 I CA 0.168 61.532 61.300 0.107 0.000 1.436 140 I CB -0.046 38.084 38.000 0.216 0.000 1.379 140 I HN 0.755 nan 8.210 nan 0.000 0.460 141 D N 0.882 121.296 120.400 0.024 0.000 2.349 141 D HA -0.110 4.529 4.640 -0.001 0.000 0.215 141 D C 0.619 176.870 176.300 -0.080 0.000 1.016 141 D CA 0.359 54.354 54.000 -0.008 0.000 0.870 141 D CB -0.201 40.622 40.800 0.038 0.000 0.917 141 D HN 0.377 nan 8.370 nan 0.000 0.524 142 E N -0.682 119.395 120.200 -0.206 0.000 3.370 142 E HA -0.288 4.061 4.350 -0.001 0.000 0.291 142 E C 0.568 177.065 176.600 -0.173 0.000 0.916 142 E CA 1.242 57.490 56.400 -0.253 0.000 0.981 142 E CB -1.009 28.667 29.700 -0.041 0.000 1.498 142 E HN 0.563 nan 8.360 nan 0.000 0.452 143 E N -0.556 119.528 120.200 -0.192 0.000 2.256 143 E HA 0.106 4.455 4.350 -0.001 0.000 0.198 143 E C 0.178 176.740 176.600 -0.065 0.000 0.908 143 E CA 0.506 56.889 56.400 -0.028 0.000 0.915 143 E CB 0.867 30.565 29.700 -0.004 0.000 0.890 143 E HN -0.047 nan 8.360 nan 0.000 0.484 144 V N 1.832 121.577 119.914 -0.282 0.000 2.459 144 V HA 0.303 4.423 4.120 -0.001 0.000 0.295 144 V C -1.072 174.551 176.094 -0.785 0.000 1.029 144 V CA -0.693 61.365 62.300 -0.404 0.000 0.874 144 V CB 0.687 32.252 31.823 -0.430 0.000 0.985 144 V HN 0.077 nan 8.190 nan 0.000 0.438 145 Y N 3.563 123.446 120.300 -0.694 0.000 2.587 145 Y HA 0.818 5.367 4.550 -0.001 0.000 0.337 145 Y C -0.426 174.852 175.900 -1.036 0.000 1.065 145 Y CA -1.191 56.541 58.100 -0.614 0.000 1.126 145 Y CB 1.843 40.140 38.460 -0.271 0.000 1.279 145 Y HN 0.501 nan 8.280 nan 0.000 0.489 146 F N -0.928 119.063 119.950 0.069 0.000 2.613 146 F HA 0.390 4.916 4.527 -0.001 0.000 0.310 146 F C 0.677 176.520 175.800 0.071 0.000 1.085 146 F CA -1.007 56.998 58.000 0.009 0.000 0.945 146 F CB 1.943 40.894 39.000 -0.082 0.000 1.298 146 F HN 0.470 nan 8.300 nan 0.000 0.455 147 E N 0.508 120.853 120.200 0.241 0.000 2.230 147 E HA 0.007 4.357 4.350 -0.001 0.000 0.192 147 E C -0.411 176.295 176.600 0.176 0.000 0.987 147 E CA 0.635 57.145 56.400 0.183 0.000 0.841 147 E CB 0.108 29.884 29.700 0.126 0.000 0.783 147 E HN 0.651 nan 8.360 nan 0.000 0.481 148 N N -1.754 117.029 118.700 0.139 0.000 2.610 148 N HA 0.175 4.914 4.740 -0.001 0.000 0.264 148 N C 0.040 175.532 175.510 -0.030 0.000 1.348 148 N CA -0.641 52.435 53.050 0.044 0.000 0.819 148 N CB 0.682 39.182 38.487 0.023 0.000 1.521 148 N HN -0.219 nan 8.380 nan 0.000 0.497 149 L N -0.188 120.968 121.223 -0.112 0.000 2.083 149 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 149 L C 2.065 178.863 176.870 -0.121 0.000 1.083 149 L CA 1.399 56.136 54.840 -0.172 0.000 0.752 149 L CB -0.455 41.495 42.059 -0.181 0.000 0.899 149 L HN 0.630 nan 8.230 nan 0.000 0.433 150 M N -0.852 118.818 119.600 0.116 0.000 2.065 150 M HA -0.294 4.186 4.480 -0.001 0.000 0.259 150 M C 2.406 178.674 176.300 -0.053 0.000 1.069 150 M CA 1.887 57.305 55.300 0.196 0.000 1.110 150 M CB -0.538 32.177 32.600 0.193 0.000 1.328 150 M HN 0.272 nan 8.290 nan 0.000 0.405 151 Q N 0.838 120.598 119.800 -0.066 0.000 2.096 151 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 151 Q C 2.052 177.813 176.000 -0.399 0.000 0.982 151 Q CA 1.497 57.250 55.803 -0.083 0.000 0.850 151 Q CB -0.148 28.636 28.738 0.076 0.000 0.901 151 Q HN 0.577 nan 8.270 nan 0.000 0.422 152 L N -0.168 120.623 121.223 -0.720 0.000 1.961 152 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 152 L C 2.303 178.561 176.870 -1.019 0.000 1.072 152 L CA 1.330 55.243 54.840 -1.545 0.000 0.749 152 L CB -0.420 41.013 42.059 -1.043 0.000 0.889 152 L HN 0.147 nan 8.230 nan 0.000 0.432 153 V N 0.235 119.692 119.914 -0.761 0.000 2.282 153 V HA -0.346 3.773 4.120 -0.001 0.000 0.249 153 V C 2.549 178.312 176.094 -0.552 0.000 1.057 153 V CA 2.190 64.008 62.300 -0.803 0.000 1.032 153 V CB -0.707 30.397 31.823 -1.199 0.000 0.645 153 V HN 0.547 nan 8.190 nan 0.000 0.447 154 E N -0.211 119.766 120.200 -0.372 0.000 2.049 154 E HA -0.274 4.075 4.350 -0.001 0.000 0.198 154 E C 2.284 178.756 176.600 -0.213 0.000 1.007 154 E CA 1.878 58.148 56.400 -0.216 0.000 0.809 154 E CB -0.518 29.110 29.700 -0.120 0.000 0.749 154 E HN 0.731 nan 8.360 nan 0.000 0.450 155 H N -0.874 117.976 119.070 -0.365 0.000 2.352 155 H HA -0.175 4.380 4.556 -0.001 0.000 0.299 155 H C 1.749 176.913 175.328 -0.272 0.000 1.097 155 H CA 2.012 57.876 56.048 -0.307 0.000 1.311 155 H CB -0.341 29.224 29.762 -0.328 0.000 1.377 155 H HN 0.417 nan 8.280 nan 0.000 0.504 156 Y N 0.030 120.240 120.300 -0.150 0.000 2.475 156 Y HA -0.086 4.463 4.550 -0.001 0.000 0.289 156 Y C 2.801 178.532 175.900 -0.283 0.000 1.121 156 Y CA 0.620 58.599 58.100 -0.202 0.000 1.257 156 Y CB 0.309 38.592 38.460 -0.295 0.000 1.026 156 Y HN 0.192 nan 8.280 nan 0.000 0.555 157 T N -0.596 113.848 114.554 -0.182 0.000 2.737 157 T HA -0.165 4.185 4.350 -0.001 0.000 0.265 157 T C 1.806 176.442 174.700 -0.106 0.000 1.038 157 T CA 1.870 63.867 62.100 -0.171 0.000 1.144 157 T CB -0.426 68.346 68.868 -0.161 0.000 0.866 157 T HN 0.333 nan 8.240 nan 0.000 0.434 158 T N 2.435 116.913 114.554 -0.128 0.000 2.496 158 T HA -0.055 4.295 4.350 -0.001 0.000 0.254 158 T C 0.786 175.430 174.700 -0.093 0.000 1.161 158 T CA 1.070 63.100 62.100 -0.117 0.000 1.231 158 T CB -0.245 68.519 68.868 -0.174 0.000 0.866 158 T HN 0.390 nan 8.240 nan 0.000 0.396 159 D N -0.268 120.062 120.400 -0.117 0.000 2.650 159 D HA 0.647 5.287 4.640 -0.001 0.000 0.255 159 D C -0.807 175.507 176.300 0.024 0.000 1.135 159 D CA -0.601 53.367 54.000 -0.053 0.000 1.099 159 D CB 1.510 42.274 40.800 -0.060 0.000 1.273 159 D HN 0.382 nan 8.370 nan 0.000 0.628 160 A N 0.472 123.316 122.820 0.039 0.000 2.385 160 A HA 0.340 4.660 4.320 -0.001 0.000 0.290 160 A C 0.077 177.707 177.584 0.078 0.000 1.094 160 A CA -0.615 51.443 52.037 0.034 0.000 0.729 160 A CB 1.045 20.010 19.000 -0.058 0.000 1.194 160 A HN 0.312 nan 8.150 nan 0.000 0.442 161 D N 2.385 122.892 120.400 0.177 0.000 2.103 161 D HA -0.026 4.613 4.640 -0.001 0.000 0.199 161 D C 1.548 177.896 176.300 0.080 0.000 0.978 161 D CA 2.192 56.299 54.000 0.178 0.000 0.829 161 D CB 0.378 41.367 40.800 0.314 0.000 0.981 161 D HN 0.703 nan 8.370 nan 0.000 0.464 162 G N 0.202 109.020 108.800 0.030 0.000 2.578 162 G HA2 0.147 4.107 3.960 -0.001 0.000 0.184 162 G HA3 0.147 4.107 3.960 -0.001 0.000 0.184 162 G C 0.652 175.576 174.900 0.040 0.000 1.289 162 G CA -0.262 44.859 45.100 0.035 0.000 0.847 162 G HN 0.215 nan 8.290 nan 0.000 0.880 163 L N 1.597 122.792 121.223 -0.047 0.000 2.513 163 L HA 0.223 4.562 4.340 -0.001 0.000 0.272 163 L C 2.043 178.879 176.870 -0.057 0.000 1.187 163 L CA -0.649 54.144 54.840 -0.078 0.000 0.895 163 L CB -0.039 41.659 42.059 -0.602 0.000 1.147 163 L HN 0.227 nan 8.230 nan 0.000 0.483 164 c N 0.824 119.453 118.600 0.048 0.000 2.349 164 c HA -0.135 4.434 4.570 -0.001 0.000 0.274 164 c C 1.492 175.567 174.090 -0.025 0.000 1.178 164 c CA 1.007 57.350 56.329 0.024 0.000 1.769 164 c CB -2.071 40.477 42.510 0.062 0.000 2.047 164 c HN 0.997 nan 8.230 nan 0.000 0.448 165 T N -0.078 114.438 114.554 -0.063 0.000 2.815 165 T HA 0.517 4.866 4.350 -0.001 0.000 0.289 165 T C -0.197 174.441 174.700 -0.104 0.000 1.000 165 T CA -0.658 61.406 62.100 -0.060 0.000 0.958 165 T CB 0.918 69.767 68.868 -0.030 0.000 0.944 165 T HN 0.824 nan 8.240 nan 0.000 0.442 166 R N 3.885 124.337 120.500 -0.081 0.000 2.538 166 R HA 0.188 4.528 4.340 -0.001 0.000 0.282 166 R C -0.109 176.141 176.300 -0.083 0.000 1.009 166 R CA -0.564 55.482 56.100 -0.091 0.000 1.063 166 R CB -0.046 30.224 30.300 -0.051 0.000 0.945 166 R HN 0.670 nan 8.270 nan 0.000 0.414 167 L N 3.830 124.966 121.223 -0.144 0.000 2.578 167 L HA -0.103 4.237 4.340 -0.001 0.000 0.279 167 L C 1.075 177.965 176.870 0.033 0.000 1.227 167 L CA 0.040 54.811 54.840 -0.116 0.000 0.900 167 L CB 0.019 41.758 42.059 -0.533 0.000 1.144 167 L HN 0.728 nan 8.230 nan 0.000 0.496 168 I N 1.614 122.283 120.570 0.165 0.000 4.021 168 I HA 0.152 4.321 4.170 -0.001 0.000 0.245 168 I C 0.539 176.752 176.117 0.159 0.000 1.093 168 I CA 0.453 61.826 61.300 0.122 0.000 1.702 168 I CB -0.093 37.946 38.000 0.065 0.000 1.597 168 I HN 0.546 nan 8.210 nan 0.000 0.443 169 K N 2.853 123.310 120.400 0.096 0.000 2.274 169 K HA 0.447 4.767 4.320 -0.001 0.000 0.262 169 K C -2.683 173.793 176.600 -0.206 0.000 0.961 169 K CA -1.664 54.622 56.287 -0.000 0.000 0.833 169 K CB 2.147 34.636 32.500 -0.018 0.000 1.102 169 K HN -0.132 nan 8.250 nan 0.000 0.436 170 P HA 0.094 nan 4.420 nan 0.000 0.274 170 P C -1.362 175.727 177.300 -0.351 0.000 1.237 170 P CA -0.446 62.262 63.100 -0.654 0.000 0.793 170 P CB 0.576 32.128 31.700 -0.247 0.000 0.977 171 K N 2.495 122.689 120.400 -0.344 0.000 2.526 171 K HA 0.232 4.551 4.320 -0.001 0.000 0.214 171 K C -1.063 175.541 176.600 0.007 0.000 1.088 171 K CA -0.604 55.592 56.287 -0.151 0.000 1.058 171 K CB -1.074 31.335 32.500 -0.151 0.000 1.653 171 K HN 0.104 nan 8.250 nan 0.000 0.521 172 V N 3.577 123.493 119.914 0.003 0.000 2.872 172 V HA -0.148 3.971 4.120 -0.001 0.000 0.302 172 V C 1.249 177.410 176.094 0.111 0.000 1.166 172 V CA 0.563 62.893 62.300 0.050 0.000 1.298 172 V CB 0.030 31.847 31.823 -0.010 0.000 0.894 172 V HN 0.702 nan 8.190 nan 0.000 0.509 173 M N 3.223 122.870 119.600 0.077 0.000 2.250 173 M HA 0.233 4.712 4.480 -0.001 0.000 0.344 173 M C 0.480 176.687 176.300 -0.155 0.000 1.150 173 M CA -0.533 54.649 55.300 -0.197 0.000 1.147 173 M CB 0.633 33.078 32.600 -0.259 0.000 1.498 173 M HN 0.695 nan 8.290 nan 0.000 0.461 174 E N 1.999 122.084 120.200 -0.193 0.000 2.653 174 E HA -0.040 4.310 4.350 -0.001 0.000 0.264 174 E C 0.788 177.332 176.600 -0.093 0.000 0.949 174 E CA 1.438 57.766 56.400 -0.120 0.000 0.953 174 E CB 0.046 29.675 29.700 -0.118 0.000 0.925 174 E HN 0.983 nan 8.360 nan 0.000 0.475 175 G N 3.168 111.929 108.800 -0.066 0.000 2.179 175 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.257 175 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.257 175 G C 0.266 175.134 174.900 -0.053 0.000 1.010 175 G CA 0.841 45.909 45.100 -0.054 0.000 0.736 175 G HN 0.487 nan 8.290 nan 0.000 0.513 176 T N -1.038 113.482 114.554 -0.057 0.000 2.916 176 T HA 0.704 5.053 4.350 -0.001 0.000 0.292 176 T C -0.353 174.317 174.700 -0.049 0.000 1.055 176 T CA -0.277 61.790 62.100 -0.055 0.000 1.009 176 T CB 2.896 71.725 68.868 -0.065 0.000 1.118 176 T HN 0.721 nan 8.240 nan 0.000 0.497 177 V N 1.038 120.922 119.914 -0.050 0.000 2.760 177 V HA 0.707 4.826 4.120 -0.001 0.000 0.309 177 V C -0.048 176.022 176.094 -0.040 0.000 1.077 177 V CA -1.404 60.868 62.300 -0.045 0.000 0.910 177 V CB 1.796 33.586 31.823 -0.055 0.000 1.008 177 V HN 1.120 nan 8.190 nan 0.000 0.424 178 A N 2.806 125.612 122.820 -0.024 0.000 2.475 178 A HA 0.600 4.920 4.320 -0.001 0.000 0.293 178 A C 1.453 179.053 177.584 0.026 0.000 1.252 178 A CA 0.498 52.536 52.037 0.002 0.000 0.920 178 A CB 0.055 19.077 19.000 0.037 0.000 1.125 178 A HN 1.483 nan 8.150 nan 0.000 0.528 179 A N 2.855 125.706 122.820 0.052 0.000 1.851 179 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 179 A C 1.968 179.725 177.584 0.289 0.000 1.195 179 A CA 2.052 54.178 52.037 0.148 0.000 0.622 179 A CB -0.655 18.485 19.000 0.233 0.000 0.831 179 A HN 0.795 nan 8.150 nan 0.000 0.444 180 Q N 0.010 119.945 119.800 0.225 0.000 2.197 180 Q HA -0.188 4.151 4.340 -0.001 0.000 0.207 180 Q C 1.754 177.849 176.000 0.158 0.000 0.984 180 Q CA 1.691 57.605 55.803 0.184 0.000 0.869 180 Q CB -0.339 28.396 28.738 -0.004 0.000 0.906 180 Q HN 0.730 nan 8.270 nan 0.000 0.426 181 D N -0.113 120.354 120.400 0.112 0.000 2.097 181 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 181 D C 1.648 178.034 176.300 0.143 0.000 0.984 181 D CA 0.796 54.856 54.000 0.101 0.000 0.826 181 D CB 0.325 41.164 40.800 0.066 0.000 0.973 181 D HN 0.160 nan 8.370 nan 0.000 0.460 182 E N 0.379 120.623 120.200 0.073 0.000 2.013 182 E HA -0.185 4.165 4.350 -0.001 0.000 0.202 182 E C 2.316 178.957 176.600 0.068 0.000 1.018 182 E CA 0.754 57.138 56.400 -0.027 0.000 0.834 182 E CB -0.934 28.614 29.700 -0.253 0.000 0.770 182 E HN 0.379 nan 8.360 nan 0.000 0.459 183 F N 0.086 120.152 119.950 0.192 0.000 2.043 183 F HA -0.288 4.239 4.527 -0.001 0.000 0.297 183 F C 2.585 178.573 175.800 0.314 0.000 1.118 183 F CA 1.556 59.711 58.000 0.259 0.000 1.202 183 F CB -0.809 38.328 39.000 0.228 0.000 0.965 183 F HN 0.109 nan 8.300 nan 0.000 0.482 184 Y N -0.286 120.198 120.300 0.307 0.000 2.224 184 Y HA -0.182 4.367 4.550 -0.001 0.000 0.289 184 Y C 2.536 178.507 175.900 0.118 0.000 1.146 184 Y CA 1.322 59.529 58.100 0.179 0.000 1.182 184 Y CB -0.679 37.857 38.460 0.127 0.000 0.983 184 Y HN -0.056 nan 8.280 nan 0.000 0.524 185 R N -0.754 119.906 120.500 0.268 0.000 2.148 185 R HA -0.041 4.298 4.340 -0.001 0.000 0.223 185 R C 1.427 177.798 176.300 0.117 0.000 1.088 185 R CA 1.174 57.366 56.100 0.153 0.000 0.985 185 R CB -0.081 30.289 30.300 0.117 0.000 0.880 185 R HN 0.096 nan 8.270 nan 0.000 0.451 186 S N -0.580 115.222 115.700 0.170 0.000 2.660 186 S HA 0.158 4.627 4.470 -0.001 0.000 0.227 186 S C 0.674 175.307 174.600 0.055 0.000 0.948 186 S CA 0.468 58.772 58.200 0.174 0.000 0.948 186 S CB 1.164 64.547 63.200 0.305 0.000 0.779 186 S HN 0.615 nan 8.310 nan 0.000 0.487 187 G N 0.823 109.604 108.800 -0.032 0.000 2.160 187 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.251 187 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.251 187 G C 0.118 174.776 174.900 -0.402 0.000 1.008 187 G CA 0.077 45.029 45.100 -0.246 0.000 0.724 187 G HN 0.683 nan 8.290 nan 0.000 0.514 188 W N 0.388 121.658 121.300 -0.050 0.000 3.239 188 W HA 0.679 5.338 4.660 -0.001 0.000 0.368 188 W C 1.252 177.651 176.519 -0.200 0.000 1.154 188 W CA -0.122 57.188 57.345 -0.057 0.000 1.860 188 W CB 0.393 29.925 29.460 0.119 0.000 1.094 188 W HN 0.605 nan 8.180 nan 0.000 0.643 189 A N 1.383 124.062 122.820 -0.236 0.000 2.366 189 A HA 0.584 4.903 4.320 -0.001 0.000 0.272 189 A C -0.278 177.123 177.584 -0.306 0.000 1.135 189 A CA -0.128 51.572 52.037 -0.562 0.000 0.804 189 A CB 0.355 18.634 19.000 -1.202 0.000 1.064 189 A HN 0.193 nan 8.150 nan 0.000 0.499 190 L N 1.625 122.712 121.223 -0.227 0.000 2.376 190 L HA 0.396 4.736 4.340 -0.001 0.000 0.267 190 L C 0.753 177.645 176.870 0.038 0.000 1.035 190 L CA -0.658 54.130 54.840 -0.086 0.000 0.800 190 L CB 1.155 43.062 42.059 -0.253 0.000 1.290 190 L HN 0.863 nan 8.230 nan 0.000 0.462 191 N N 0.467 119.307 118.700 0.232 0.000 2.437 191 N HA 0.119 4.858 4.740 -0.001 0.000 0.259 191 N C 0.713 176.349 175.510 0.210 0.000 0.983 191 N CA -0.551 52.602 53.050 0.171 0.000 0.937 191 N CB 1.199 39.757 38.487 0.119 0.000 1.122 191 N HN 0.567 nan 8.380 nan 0.000 0.499 192 M N 4.410 124.091 119.600 0.136 0.000 2.144 192 M HA -0.167 4.312 4.480 -0.001 0.000 0.260 192 M C 1.441 177.806 176.300 0.108 0.000 1.067 192 M CA 1.924 57.299 55.300 0.126 0.000 1.095 192 M CB -0.101 32.537 32.600 0.064 0.000 1.365 192 M HN 0.505 nan 8.290 nan 0.000 0.406 193 K N -0.407 120.036 120.400 0.072 0.000 2.211 193 K HA -0.163 4.156 4.320 -0.001 0.000 0.204 193 K C 1.548 178.150 176.600 0.003 0.000 1.047 193 K CA 1.620 57.929 56.287 0.036 0.000 0.935 193 K CB -0.204 32.310 32.500 0.024 0.000 0.728 193 K HN 0.556 nan 8.250 nan 0.000 0.452 194 E N 0.243 120.431 120.200 -0.021 0.000 2.479 194 E HA 0.079 4.428 4.350 -0.001 0.000 0.193 194 E C -0.081 176.426 176.600 -0.156 0.000 1.049 194 E CA -0.136 56.144 56.400 -0.200 0.000 0.870 194 E CB 0.411 29.815 29.700 -0.494 0.000 0.944 194 E HN 0.156 nan 8.360 nan 0.000 0.492 195 L N 1.914 123.208 121.223 0.118 0.000 2.275 195 L HA 0.317 4.656 4.340 -0.001 0.000 0.288 195 L C -0.647 176.292 176.870 0.114 0.000 1.046 195 L CA -0.297 54.686 54.840 0.238 0.000 0.805 195 L CB 0.957 43.213 42.059 0.329 0.000 1.193 195 L HN -0.162 nan 8.230 nan 0.000 0.426 196 K N 6.406 126.850 120.400 0.073 0.000 2.521 196 K HA 0.412 4.732 4.320 -0.001 0.000 0.248 196 K C -1.015 175.591 176.600 0.009 0.000 0.978 196 K CA -0.635 55.670 56.287 0.031 0.000 0.947 196 K CB 0.990 33.491 32.500 0.002 0.000 1.165 196 K HN 0.611 nan 8.250 nan 0.000 0.445 197 L N 6.062 127.288 121.223 0.005 0.000 2.455 197 L HA 0.064 4.404 4.340 -0.001 0.000 0.272 197 L C 0.927 177.767 176.870 -0.050 0.000 1.174 197 L CA -0.022 54.795 54.840 -0.037 0.000 0.869 197 L CB 0.411 42.442 42.059 -0.046 0.000 1.130 197 L HN 0.697 nan 8.230 nan 0.000 0.474 198 L N 2.058 123.237 121.223 -0.074 0.000 2.590 198 L HA 0.236 4.575 4.340 -0.001 0.000 0.181 198 L C 0.416 177.239 176.870 -0.078 0.000 1.134 198 L CA 0.194 54.989 54.840 -0.074 0.000 0.850 198 L CB 0.141 42.146 42.059 -0.089 0.000 1.172 198 L HN 0.642 nan 8.230 nan 0.000 0.498 199 Q N -1.002 118.743 119.800 -0.092 0.000 2.553 199 Q HA 0.397 4.736 4.340 -0.001 0.000 0.293 199 Q C -1.242 174.709 176.000 -0.082 0.000 1.038 199 Q CA -0.709 55.046 55.803 -0.081 0.000 0.777 199 Q CB 2.002 30.699 28.738 -0.068 0.000 1.487 199 Q HN -0.080 nan 8.270 nan 0.000 0.426 200 T N 1.176 115.687 114.554 -0.071 0.000 2.889 200 T HA 0.423 4.772 4.350 -0.001 0.000 0.291 200 T C -0.009 174.673 174.700 -0.030 0.000 0.995 200 T CA -0.313 61.749 62.100 -0.063 0.000 1.092 200 T CB 0.234 69.062 68.868 -0.067 0.000 0.954 200 T HN 0.283 nan 8.240 nan 0.000 0.506 201 I N 3.521 124.083 120.570 -0.014 0.000 2.287 201 I HA 0.545 4.714 4.170 -0.001 0.000 0.290 201 I C 0.956 177.086 176.117 0.022 0.000 1.069 201 I CA 0.236 61.553 61.300 0.028 0.000 1.237 201 I CB 0.028 38.069 38.000 0.067 0.000 1.418 201 I HN 0.924 nan 8.210 nan 0.000 0.481 202 G N 5.462 114.277 108.800 0.024 0.000 2.334 202 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.315 202 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.315 202 G C 0.046 174.957 174.900 0.020 0.000 1.284 202 G CA -0.720 44.393 45.100 0.022 0.000 0.985 202 G HN 0.314 nan 8.290 nan 0.000 0.504 203 K N 0.117 120.531 120.400 0.024 0.000 2.007 203 K HA 0.090 4.410 4.320 -0.001 0.000 0.206 203 K C 1.977 178.597 176.600 0.033 0.000 1.047 203 K CA 1.209 57.511 56.287 0.026 0.000 0.937 203 K CB -0.898 31.618 32.500 0.027 0.000 0.718 203 K HN 0.934 nan 8.250 nan 0.000 0.438 204 G N 1.275 110.103 108.800 0.046 0.000 2.750 204 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.250 204 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.250 204 G C 0.454 175.388 174.900 0.058 0.000 1.230 204 G CA -0.125 45.024 45.100 0.081 0.000 0.883 204 G HN 0.172 nan 8.290 nan 0.000 0.573 205 E N -0.516 119.739 120.200 0.091 0.000 2.539 205 E HA 0.113 4.462 4.350 -0.001 0.000 0.215 205 E C 0.404 176.840 176.600 -0.273 0.000 0.965 205 E CA 0.075 56.411 56.400 -0.106 0.000 1.019 205 E CB 0.520 30.104 29.700 -0.194 0.000 1.059 205 E HN 0.450 nan 8.360 nan 0.000 0.496 206 F N 0.394 120.333 119.950 -0.018 0.000 2.772 206 F HA 0.328 4.855 4.527 -0.000 0.000 0.302 206 F C 1.298 177.079 175.800 -0.030 0.000 1.136 206 F CA -0.536 57.451 58.000 -0.021 0.000 1.322 206 F CB 0.538 39.530 39.000 -0.014 0.000 0.967 206 F HN -0.178 nan 8.300 nan 0.000 0.513 207 G N 0.432 109.282 108.800 0.082 0.000 2.684 207 G HA2 0.135 4.095 3.960 -0.001 0.000 0.255 207 G HA3 0.135 4.095 3.960 -0.001 0.000 0.255 207 G C 0.346 175.236 174.900 -0.017 0.000 1.219 207 G CA -0.134 44.983 45.100 0.028 0.000 0.901 207 G HN 0.383 nan 8.290 nan 0.000 0.548 208 D N -2.526 117.841 120.400 -0.057 0.000 2.369 208 D HA 0.088 4.727 4.640 -0.001 0.000 0.211 208 D C 0.728 176.937 176.300 -0.152 0.000 1.077 208 D CA 0.000 53.937 54.000 -0.105 0.000 0.842 208 D CB 0.255 40.974 40.800 -0.135 0.000 0.947 208 D HN 0.429 nan 8.370 nan 0.000 0.509 209 V N -2.378 117.463 119.914 -0.122 0.000 2.540 209 V HA 0.710 4.830 4.120 -0.001 0.000 0.302 209 V C -0.682 175.353 176.094 -0.098 0.000 1.035 209 V CA -0.805 61.422 62.300 -0.121 0.000 0.873 209 V CB 1.764 33.537 31.823 -0.083 0.000 0.992 209 V HN 0.021 nan 8.190 nan 0.000 0.428 210 M N 4.405 123.933 119.600 -0.119 0.000 2.619 210 M HA 0.564 5.043 4.480 -0.001 0.000 0.297 210 M C -1.271 174.968 176.300 -0.102 0.000 1.229 210 M CA -0.894 54.340 55.300 -0.109 0.000 0.860 210 M CB 2.508 35.021 32.600 -0.145 0.000 1.741 210 M HN 0.778 nan 8.290 nan 0.000 0.462 211 L N 1.419 122.568 121.223 -0.123 0.000 2.305 211 L HA 0.788 5.127 4.340 -0.001 0.000 0.281 211 L C -0.201 176.563 176.870 -0.177 0.000 1.085 211 L CA 0.553 55.261 54.840 -0.220 0.000 0.813 211 L CB 0.808 42.671 42.059 -0.326 0.000 1.157 211 L HN 0.701 nan 8.230 nan 0.000 0.436 212 G N 3.144 111.850 108.800 -0.157 0.000 2.733 212 G HA2 0.388 4.348 3.960 -0.001 0.000 0.288 212 G HA3 0.388 4.348 3.960 -0.001 0.000 0.288 212 G C -1.913 172.955 174.900 -0.054 0.000 1.373 212 G CA -0.501 44.550 45.100 -0.082 0.000 0.895 212 G HN 0.613 nan 8.290 nan 0.000 0.479 213 D N -0.841 119.559 120.400 0.001 0.000 2.502 213 D HA 0.421 5.060 4.640 -0.001 0.000 0.249 213 D C -1.834 174.526 176.300 0.100 0.000 1.092 213 D CA -0.406 53.607 54.000 0.023 0.000 0.839 213 D CB 2.231 43.022 40.800 -0.015 0.000 1.264 213 D HN 0.200 nan 8.370 nan 0.000 0.511 214 Y N 3.603 123.895 120.300 -0.013 0.000 2.338 214 Y HA 0.294 4.844 4.550 -0.000 0.000 0.333 214 Y C 0.469 176.370 175.900 0.000 0.000 0.968 214 Y CA -0.618 57.482 58.100 0.000 0.000 1.123 214 Y CB 0.969 39.434 38.460 0.009 0.000 1.165 214 Y HN 0.525 nan 8.280 nan 0.000 0.452 215 R N 4.268 124.520 120.500 -0.413 0.000 3.301 215 R HA -0.246 4.093 4.340 -0.001 0.000 0.249 215 R C 0.972 177.229 176.300 -0.072 0.000 0.964 215 R CA 1.127 57.081 56.100 -0.245 0.000 0.653 215 R CB -1.679 28.497 30.300 -0.206 0.000 1.043 215 R HN 1.303 nan 8.270 nan 0.000 0.454 216 G N -1.018 107.749 108.800 -0.055 0.000 2.162 216 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.260 216 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.260 216 G C -0.138 174.769 174.900 0.012 0.000 0.976 216 G CA 0.336 45.425 45.100 -0.018 0.000 0.655 216 G HN 0.496 nan 8.290 nan 0.000 0.533 217 N N 0.209 118.935 118.700 0.042 0.000 2.269 217 N HA 0.348 5.087 4.740 -0.001 0.000 0.304 217 N C -0.341 175.203 175.510 0.056 0.000 1.072 217 N CA -0.641 52.446 53.050 0.061 0.000 0.802 217 N CB 1.287 39.828 38.487 0.089 0.000 1.348 217 N HN 0.208 nan 8.380 nan 0.000 0.484 218 K N 1.138 121.560 120.400 0.037 0.000 2.383 218 K HA 0.264 4.583 4.320 -0.001 0.000 0.286 218 K C 0.028 176.657 176.600 0.048 0.000 1.051 218 K CA -0.303 55.967 56.287 -0.030 0.000 0.974 218 K CB 0.607 33.065 32.500 -0.071 0.000 0.968 218 K HN 0.374 nan 8.250 nan 0.000 0.475 219 V N -0.952 118.963 119.914 0.001 0.000 3.040 219 V HA 0.817 4.937 4.120 -0.001 0.000 0.312 219 V C -0.674 175.446 176.094 0.043 0.000 1.115 219 V CA -1.240 61.104 62.300 0.073 0.000 0.998 219 V CB 1.828 33.684 31.823 0.054 0.000 1.042 219 V HN 0.720 nan 8.190 nan 0.000 0.433 220 A N 2.104 124.992 122.820 0.113 0.000 2.290 220 A HA 0.838 5.158 4.320 -0.001 0.000 0.310 220 A C -0.519 177.061 177.584 -0.008 0.000 1.202 220 A CA -0.608 51.484 52.037 0.091 0.000 0.837 220 A CB 1.171 20.261 19.000 0.149 0.000 1.139 220 A HN 1.432 nan 8.150 nan 0.000 0.509 221 V N 3.547 123.417 119.914 -0.074 0.000 2.407 221 V HA 0.401 4.521 4.120 -0.001 0.000 0.291 221 V C -0.056 175.916 176.094 -0.204 0.000 1.018 221 V CA -0.755 61.453 62.300 -0.153 0.000 0.842 221 V CB 1.526 33.206 31.823 -0.237 0.000 0.996 221 V HN 0.849 nan 8.190 nan 0.000 0.426 222 K N 3.295 123.586 120.400 -0.182 0.000 2.307 222 K HA 0.458 4.777 4.320 -0.001 0.000 0.263 222 K C -0.986 175.497 176.600 -0.194 0.000 0.973 222 K CA -0.273 55.887 56.287 -0.211 0.000 0.846 222 K CB 1.543 33.914 32.500 -0.215 0.000 1.100 222 K HN 0.804 nan 8.250 nan 0.000 0.438 223 C N 7.093 126.272 119.300 -0.202 0.000 2.307 223 C HA 0.652 5.111 4.460 -0.001 0.000 0.340 223 C C 0.006 174.960 174.990 -0.061 0.000 1.275 223 C CA -0.746 58.240 59.018 -0.052 0.000 1.811 223 C CB -1.111 26.605 27.740 -0.039 0.000 2.372 223 C HN 0.771 nan 8.230 nan 0.000 0.531 224 I N 4.112 124.681 120.570 -0.002 0.000 2.498 224 I HA 0.615 4.785 4.170 -0.001 0.000 0.290 224 I C -0.334 175.795 176.117 0.021 0.000 1.032 224 I CA -0.605 60.679 61.300 -0.027 0.000 1.073 224 I CB 1.621 39.603 38.000 -0.029 0.000 1.251 224 I HN 0.702 nan 8.210 nan 0.000 0.426 225 K N 3.574 123.982 120.400 0.013 0.000 4.623 225 K HA 0.324 4.643 4.320 -0.001 0.000 0.211 225 K C 0.844 177.447 176.600 0.006 0.000 1.111 225 K CA -0.134 56.165 56.287 0.020 0.000 1.955 225 K CB 0.246 32.760 32.500 0.023 0.000 2.808 225 K HN 0.716 nan 8.250 nan 0.000 0.599 226 N N 0.987 119.685 118.700 -0.004 0.000 2.220 226 N HA -0.029 4.710 4.740 -0.001 0.000 0.195 226 N C -0.960 174.550 175.510 0.000 0.000 1.123 226 N CA 0.001 53.041 53.050 -0.018 0.000 0.874 226 N CB 0.147 38.604 38.487 -0.050 0.000 0.995 226 N HN 0.345 nan 8.380 nan 0.000 0.498 227 D N 0.620 121.025 120.400 0.008 0.000 2.836 227 D HA -0.158 4.482 4.640 -0.001 0.000 0.220 227 D C 1.236 177.558 176.300 0.035 0.000 1.094 227 D CA 0.678 54.689 54.000 0.019 0.000 0.820 227 D CB 0.828 41.636 40.800 0.014 0.000 1.171 227 D HN 0.361 nan 8.370 nan 0.000 0.507 228 A N 3.827 126.668 122.820 0.035 0.000 1.985 228 A HA -0.252 4.068 4.320 -0.001 0.000 0.223 228 A C 2.121 179.740 177.584 0.059 0.000 1.189 228 A CA 2.374 54.435 52.037 0.040 0.000 0.658 228 A CB -0.665 18.356 19.000 0.035 0.000 0.820 228 A HN 0.676 nan 8.150 nan 0.000 0.464 229 T N -1.046 113.560 114.554 0.087 0.000 3.194 229 T HA 0.365 4.715 4.350 -0.001 0.000 0.251 229 T C 1.614 176.453 174.700 0.231 0.000 1.132 229 T CA 0.996 63.187 62.100 0.151 0.000 1.028 229 T CB -0.624 68.374 68.868 0.216 0.000 0.976 229 T HN 0.568 nan 8.240 nan 0.000 0.535 230 A N 0.753 123.660 122.820 0.144 0.000 1.883 230 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 230 A C 2.211 179.889 177.584 0.157 0.000 1.186 230 A CA 1.897 54.021 52.037 0.144 0.000 0.624 230 A CB -0.744 18.298 19.000 0.069 0.000 0.822 230 A HN 0.620 nan 8.150 nan 0.000 0.444 231 Q N -0.637 119.218 119.800 0.092 0.000 2.014 231 Q HA -0.229 4.110 4.340 -0.001 0.000 0.207 231 Q C 2.296 178.319 176.000 0.038 0.000 0.993 231 Q CA 2.059 57.896 55.803 0.056 0.000 0.850 231 Q CB -0.418 28.333 28.738 0.022 0.000 0.916 231 Q HN 0.613 nan 8.270 nan 0.000 0.417 232 A N -0.032 122.783 122.820 -0.008 0.000 1.958 232 A HA -0.221 4.098 4.320 -0.001 0.000 0.221 232 A C 1.766 179.220 177.584 -0.216 0.000 1.178 232 A CA 1.775 53.724 52.037 -0.146 0.000 0.642 232 A CB -1.014 17.837 19.000 -0.248 0.000 0.816 232 A HN 0.510 nan 8.150 nan 0.000 0.453 233 F N -0.657 119.284 119.950 -0.014 0.000 2.293 233 F HA 0.046 4.572 4.527 -0.001 0.000 0.297 233 F C 2.063 177.865 175.800 0.003 0.000 1.089 233 F CA 0.872 58.864 58.000 -0.013 0.000 1.377 233 F CB -0.223 38.765 39.000 -0.019 0.000 1.051 233 F HN 0.094 nan 8.300 nan 0.000 0.511 234 L N -0.675 120.654 121.223 0.177 0.000 2.093 234 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 234 L C 2.701 179.652 176.870 0.135 0.000 1.085 234 L CA 0.996 55.939 54.840 0.172 0.000 0.755 234 L CB -0.837 41.319 42.059 0.162 0.000 0.904 234 L HN 0.144 nan 8.230 nan 0.000 0.435 235 A N -0.024 122.826 122.820 0.049 0.000 1.858 235 A HA -0.285 4.034 4.320 -0.001 0.000 0.216 235 A C 2.230 179.808 177.584 -0.010 0.000 1.190 235 A CA 1.929 53.966 52.037 -0.000 0.000 0.617 235 A CB -0.634 18.337 19.000 -0.048 0.000 0.827 235 A HN 0.467 nan 8.150 nan 0.000 0.443 236 E N -0.169 120.014 120.200 -0.028 0.000 2.171 236 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 236 E C 2.016 178.629 176.600 0.023 0.000 0.997 236 E CA 1.163 57.566 56.400 0.005 0.000 0.810 236 E CB -0.243 29.437 29.700 -0.034 0.000 0.738 236 E HN 0.556 nan 8.360 nan 0.000 0.467 237 A N 0.333 123.180 122.820 0.044 0.000 1.929 237 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 237 A C 2.288 179.886 177.584 0.023 0.000 1.176 237 A CA 1.526 53.572 52.037 0.014 0.000 0.628 237 A CB -0.694 18.303 19.000 -0.006 0.000 0.816 237 A HN 0.334 nan 8.150 nan 0.000 0.444 238 S N -0.381 115.365 115.700 0.076 0.000 2.353 238 S HA -0.150 4.319 4.470 -0.001 0.000 0.222 238 S C 1.918 176.431 174.600 -0.146 0.000 1.035 238 S CA 1.841 60.006 58.200 -0.057 0.000 1.025 238 S CB -0.525 62.637 63.200 -0.063 0.000 0.902 238 S HN 0.293 nan 8.310 nan 0.000 0.440 239 V N 2.080 121.895 119.914 -0.165 0.000 2.407 239 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 239 V C 2.437 178.281 176.094 -0.417 0.000 1.055 239 V CA 2.177 64.282 62.300 -0.324 0.000 1.049 239 V CB -0.652 30.948 31.823 -0.372 0.000 0.662 239 V HN 0.552 nan 8.190 nan 0.000 0.455 240 M N 0.391 119.780 119.600 -0.352 0.000 2.296 240 M HA -0.124 4.356 4.480 -0.001 0.000 0.265 240 M C 2.217 178.312 176.300 -0.342 0.000 1.064 240 M CA 1.943 57.020 55.300 -0.372 0.000 1.109 240 M CB -0.739 31.711 32.600 -0.250 0.000 1.396 240 M HN 0.614 nan 8.290 nan 0.000 0.430 241 T N -2.039 112.255 114.554 -0.433 0.000 3.051 241 T HA -0.117 4.233 4.350 -0.001 0.000 0.269 241 T C 1.467 176.152 174.700 -0.025 0.000 1.127 241 T CA 0.961 62.738 62.100 -0.537 0.000 1.107 241 T CB -0.197 68.225 68.868 -0.743 0.000 0.898 241 T HN 0.515 nan 8.240 nan 0.000 0.517 242 Q N 0.002 119.775 119.800 -0.046 0.000 2.319 242 Q HA 0.420 4.759 4.340 -0.001 0.000 0.209 242 Q C 0.076 176.155 176.000 0.133 0.000 0.884 242 Q CA -0.093 55.771 55.803 0.101 0.000 0.938 242 Q CB 0.506 29.361 28.738 0.194 0.000 1.098 242 Q HN 0.500 nan 8.270 nan 0.000 0.517 243 L N 0.741 121.965 121.223 0.000 0.000 2.334 243 L HA 0.551 4.890 4.340 -0.001 0.000 0.275 243 L C -0.008 176.891 176.870 0.048 0.000 1.036 243 L CA -0.668 54.206 54.840 0.058 0.000 0.807 243 L CB 1.454 43.370 42.059 -0.239 0.000 1.231 243 L HN -0.030 nan 8.230 nan 0.000 0.438 244 R N 1.992 122.504 120.500 0.020 0.000 3.179 244 R HA 0.285 4.625 4.340 -0.001 0.000 0.231 244 R C -1.724 174.388 176.300 -0.313 0.000 1.796 244 R CA -0.566 55.491 56.100 -0.072 0.000 1.233 244 R CB 0.606 30.940 30.300 0.057 0.000 1.545 244 R HN 0.807 nan 8.270 nan 0.000 0.552 245 H N 0.160 118.906 119.070 -0.540 0.000 2.930 245 H HA 0.202 4.757 4.556 -0.001 0.000 0.371 245 H C 0.710 175.869 175.328 -0.282 0.000 1.169 245 H CA 0.033 55.728 56.048 -0.588 0.000 1.157 245 H CB 2.183 31.326 29.762 -1.032 0.000 1.789 245 H HN 0.337 nan 8.280 nan 0.000 0.547 246 S N 2.326 117.604 115.700 -0.704 0.000 2.537 246 S HA -0.080 4.390 4.470 -0.001 0.000 0.240 246 S C 0.505 175.005 174.600 -0.167 0.000 0.981 246 S CA 0.917 58.898 58.200 -0.365 0.000 0.948 246 S CB -0.090 62.898 63.200 -0.355 0.000 0.759 246 S HN 0.683 nan 8.310 nan 0.000 0.531 247 N N 0.796 119.509 118.700 0.022 0.000 2.338 247 N HA 0.384 5.124 4.740 -0.001 0.000 0.251 247 N C -1.153 174.437 175.510 0.133 0.000 1.199 247 N CA 0.014 53.147 53.050 0.138 0.000 0.879 247 N CB 0.814 39.432 38.487 0.217 0.000 1.159 247 N HN 0.411 nan 8.380 nan 0.000 0.514 248 L N 1.085 122.365 121.223 0.095 0.000 2.406 248 L HA 0.404 4.743 4.340 -0.001 0.000 0.272 248 L C 0.013 176.947 176.870 0.107 0.000 0.980 248 L CA -0.851 54.071 54.840 0.136 0.000 0.831 248 L CB 2.765 44.847 42.059 0.039 0.000 1.253 248 L HN -0.266 nan 8.230 nan 0.000 0.406 249 V N 2.981 123.000 119.914 0.175 0.000 2.625 249 V HA -0.137 3.982 4.120 -0.001 0.000 0.305 249 V C 0.448 176.603 176.094 0.102 0.000 1.055 249 V CA 0.550 62.921 62.300 0.118 0.000 1.209 249 V CB 0.714 32.610 31.823 0.123 0.000 0.877 249 V HN 0.791 nan 8.190 nan 0.000 0.489 250 Q N 3.405 123.231 119.800 0.044 0.000 2.230 250 Q HA 0.526 4.865 4.340 -0.001 0.000 0.253 250 Q C -0.744 175.274 176.000 0.031 0.000 0.919 250 Q CA -0.951 54.866 55.803 0.024 0.000 0.908 250 Q CB 1.606 30.355 28.738 0.018 0.000 1.245 250 Q HN 0.681 nan 8.270 nan 0.000 0.437 251 L N 5.061 126.293 121.223 0.015 0.000 2.260 251 L HA 0.216 4.555 4.340 -0.001 0.000 0.289 251 L C -0.367 176.570 176.870 0.112 0.000 1.057 251 L CA 0.454 55.294 54.840 0.001 0.000 0.811 251 L CB 0.582 42.557 42.059 -0.140 0.000 1.184 251 L HN 0.917 nan 8.230 nan 0.000 0.429 252 L N 4.819 126.081 121.223 0.065 0.000 2.209 252 L HA 0.428 4.767 4.340 -0.001 0.000 0.207 252 L C 1.166 178.097 176.870 0.102 0.000 1.094 252 L CA 0.675 55.552 54.840 0.062 0.000 0.790 252 L CB -0.443 41.581 42.059 -0.060 0.000 0.932 252 L HN 0.884 nan 8.230 nan 0.000 0.447 253 G N -1.282 107.554 108.800 0.060 0.000 2.323 253 G HA2 0.374 4.333 3.960 -0.001 0.000 0.291 253 G HA3 0.374 4.333 3.960 -0.001 0.000 0.291 253 G C -2.009 172.852 174.900 -0.065 0.000 1.278 253 G CA -0.475 44.680 45.100 0.091 0.000 0.860 253 G HN -0.288 nan 8.290 nan 0.000 0.504 254 V N 0.248 120.110 119.914 -0.086 0.000 2.925 254 V HA 0.745 4.865 4.120 -0.001 0.000 0.311 254 V C -0.738 175.317 176.094 -0.064 0.000 1.104 254 V CA -0.600 61.620 62.300 -0.133 0.000 0.954 254 V CB 1.941 33.586 31.823 -0.297 0.000 1.022 254 V HN 0.707 nan 8.190 nan 0.000 0.427 255 I N 3.372 123.960 120.570 0.031 0.000 2.569 255 I HA 0.436 4.605 4.170 -0.001 0.000 0.290 255 I C -0.755 175.382 176.117 0.034 0.000 1.088 255 I CA -0.984 60.357 61.300 0.068 0.000 1.047 255 I CB 2.264 40.265 38.000 0.002 0.000 1.237 255 I HN 0.209 nan 8.210 nan 0.000 0.421 256 V N 5.215 125.219 119.914 0.150 0.000 2.408 256 V HA 0.109 4.228 4.120 -0.001 0.000 0.267 256 V C 0.553 176.540 176.094 -0.179 0.000 1.047 256 V CA -0.329 61.951 62.300 -0.033 0.000 0.937 256 V CB 1.013 32.781 31.823 -0.092 0.000 0.999 256 V HN 0.803 nan 8.190 nan 0.000 0.472 257 E N 3.582 123.592 120.200 -0.318 0.000 2.404 257 E HA 0.017 4.366 4.350 -0.001 0.000 0.261 257 E C 0.626 177.139 176.600 -0.145 0.000 1.074 257 E CA -0.409 55.768 56.400 -0.372 0.000 0.917 257 E CB 0.887 30.376 29.700 -0.352 0.000 0.965 257 E HN 0.695 nan 8.360 nan 0.000 0.433 258 E N 2.515 122.656 120.200 -0.097 0.000 2.021 258 E HA -0.234 4.115 4.350 -0.001 0.000 0.200 258 E C 0.733 177.334 176.600 0.002 0.000 1.015 258 E CA 2.042 58.425 56.400 -0.029 0.000 0.824 258 E CB -0.201 29.498 29.700 -0.002 0.000 0.762 258 E HN 0.546 nan 8.360 nan 0.000 0.454 259 K N 1.001 121.414 120.400 0.021 0.000 3.216 259 K HA 0.334 4.653 4.320 -0.001 0.000 0.277 259 K C 0.574 177.198 176.600 0.040 0.000 1.246 259 K CA 0.251 56.569 56.287 0.051 0.000 1.227 259 K CB -0.485 32.055 32.500 0.066 0.000 1.487 259 K HN 0.195 nan 8.250 nan 0.000 0.341 260 G N 0.423 109.230 108.800 0.013 0.000 2.697 260 G HA2 0.031 3.990 3.960 -0.001 0.000 0.240 260 G HA3 0.031 3.990 3.960 -0.001 0.000 0.240 260 G C 0.328 175.234 174.900 0.010 0.000 1.346 260 G CA -0.225 44.882 45.100 0.012 0.000 0.887 260 G HN 1.185 nan 8.290 nan 0.000 0.569 261 G N -2.482 106.336 108.800 0.031 0.000 2.782 261 G HA2 0.375 4.334 3.960 -0.001 0.000 0.228 261 G HA3 0.375 4.334 3.960 -0.001 0.000 0.228 261 G C -0.641 174.273 174.900 0.023 0.000 1.372 261 G CA 0.401 45.524 45.100 0.040 0.000 0.862 261 G HN 2.314 nan 8.290 nan 0.000 0.547 262 L N -0.652 120.609 121.223 0.064 0.000 2.482 262 L HA 0.683 5.022 4.340 -0.001 0.000 0.263 262 L C -0.757 176.229 176.870 0.194 0.000 0.957 262 L CA -0.986 53.893 54.840 0.064 0.000 0.836 262 L CB 1.806 43.889 42.059 0.041 0.000 1.324 262 L HN 0.729 nan 8.230 nan 0.000 0.406 263 Y N 5.194 125.474 120.300 -0.033 0.000 2.320 263 Y HA 0.497 5.046 4.550 -0.002 0.000 0.334 263 Y C -0.015 175.821 175.900 -0.107 0.000 1.055 263 Y CA -1.270 56.794 58.100 -0.060 0.000 1.143 263 Y CB 1.661 40.099 38.460 -0.037 0.000 1.193 263 Y HN 0.272 nan 8.280 nan 0.000 0.477 264 I N 5.244 125.824 120.570 0.018 0.000 2.330 264 I HA 0.190 4.359 4.170 -0.001 0.000 0.289 264 I C -0.396 175.689 176.117 -0.054 0.000 1.001 264 I CA -0.805 60.454 61.300 -0.069 0.000 1.193 264 I CB 1.119 39.079 38.000 -0.066 0.000 1.345 264 I HN 0.260 nan 8.210 nan 0.000 0.461 265 V N 6.509 126.383 119.914 -0.067 0.000 2.347 265 V HA 0.503 4.622 4.120 -0.001 0.000 0.280 265 V C 0.518 176.583 176.094 -0.048 0.000 1.021 265 V CA -0.378 61.883 62.300 -0.066 0.000 0.847 265 V CB 1.383 33.135 31.823 -0.120 0.000 0.990 265 V HN 0.911 nan 8.190 nan 0.000 0.444 266 T N 0.576 115.124 114.554 -0.011 0.000 2.926 266 T HA 0.567 4.916 4.350 -0.001 0.000 0.289 266 T C -0.255 174.473 174.700 0.046 0.000 1.054 266 T CA -0.813 61.298 62.100 0.017 0.000 1.015 266 T CB 1.862 70.751 68.868 0.035 0.000 1.167 266 T HN 0.732 nan 8.240 nan 0.000 0.526 267 E N 0.795 121.026 120.200 0.051 0.000 2.480 267 E HA -0.014 4.335 4.350 -0.001 0.000 0.258 267 E C -1.124 175.532 176.600 0.093 0.000 0.984 267 E CA -0.565 55.876 56.400 0.068 0.000 0.930 267 E CB 0.178 29.902 29.700 0.041 0.000 0.936 267 E HN 0.625 nan 8.360 nan 0.000 0.466 268 Y N 5.587 125.887 120.300 -0.001 0.000 2.442 268 Y HA 0.103 4.653 4.550 -0.001 0.000 0.330 268 Y C -0.291 175.605 175.900 -0.007 0.000 1.129 268 Y CA -0.338 57.759 58.100 -0.005 0.000 1.365 268 Y CB 0.720 39.179 38.460 -0.002 0.000 1.233 268 Y HN 0.515 nan 8.280 nan 0.000 0.529 269 M N 7.727 126.916 119.600 -0.686 0.000 2.561 269 M HA 0.283 4.763 4.480 -0.001 0.000 0.266 269 M C 1.192 177.012 176.300 -0.801 0.000 1.080 269 M CA -0.308 54.652 55.300 -0.567 0.000 0.993 269 M CB 0.069 32.492 32.600 -0.294 0.000 1.303 269 M HN 0.945 nan 8.290 nan 0.000 0.462 270 A N 2.684 124.912 122.820 -0.987 0.000 1.944 270 A HA -0.227 4.093 4.320 -0.001 0.000 0.222 270 A C 1.918 179.376 177.584 -0.210 0.000 1.237 270 A CA 2.005 53.718 52.037 -0.540 0.000 0.668 270 A CB -0.305 18.646 19.000 -0.081 0.000 0.830 270 A HN 0.710 nan 8.150 nan 0.000 0.471 271 K N -0.894 119.411 120.400 -0.160 0.000 2.444 271 K HA 0.337 4.656 4.320 -0.001 0.000 0.193 271 K C 0.996 177.579 176.600 -0.029 0.000 1.024 271 K CA 0.361 56.624 56.287 -0.039 0.000 1.077 271 K CB -0.255 32.246 32.500 0.003 0.000 0.833 271 K HN 0.820 nan 8.250 nan 0.000 0.517 272 G N 1.767 110.504 108.800 -0.104 0.000 2.725 272 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.220 272 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.220 272 G C -0.218 174.629 174.900 -0.089 0.000 1.357 272 G CA -0.341 44.716 45.100 -0.071 0.000 0.866 272 G HN 0.319 nan 8.290 nan 0.000 0.548 273 S N -0.761 114.901 115.700 -0.063 0.000 2.568 273 S HA 0.325 4.794 4.470 -0.001 0.000 0.282 273 S C 1.611 176.164 174.600 -0.079 0.000 1.338 273 S CA 0.488 58.638 58.200 -0.083 0.000 1.045 273 S CB 1.415 64.581 63.200 -0.058 0.000 0.873 273 S HN 2.027 nan 8.310 nan 0.000 0.516 274 L N 4.317 125.451 121.223 -0.149 0.000 2.131 274 L HA -0.007 4.332 4.340 -0.001 0.000 0.210 274 L C 2.212 179.051 176.870 -0.052 0.000 1.092 274 L CA 1.525 56.247 54.840 -0.197 0.000 0.759 274 L CB -0.797 41.073 42.059 -0.315 0.000 0.903 274 L HN 0.729 nan 8.230 nan 0.000 0.435 275 V N -0.017 119.883 119.914 -0.023 0.000 2.233 275 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 275 V C 2.303 178.431 176.094 0.056 0.000 1.050 275 V CA 2.182 64.502 62.300 0.034 0.000 1.010 275 V CB -0.854 30.996 31.823 0.045 0.000 0.637 275 V HN 0.465 nan 8.190 nan 0.000 0.444 276 D N -1.304 119.124 120.400 0.047 0.000 2.144 276 D HA -0.205 4.434 4.640 -0.001 0.000 0.199 276 D C 1.951 178.293 176.300 0.071 0.000 0.984 276 D CA 1.578 55.609 54.000 0.052 0.000 0.834 276 D CB -0.238 40.585 40.800 0.039 0.000 0.955 276 D HN 0.595 nan 8.370 nan 0.000 0.465 277 Y N 1.457 121.735 120.300 -0.036 0.000 2.181 277 Y HA -0.141 4.408 4.550 -0.002 0.000 0.288 277 Y C 2.294 178.212 175.900 0.031 0.000 1.146 277 Y CA 1.163 59.251 58.100 -0.021 0.000 1.164 277 Y CB -0.297 38.113 38.460 -0.083 0.000 0.982 277 Y HN -0.108 nan 8.280 nan 0.000 0.515 278 L N -0.401 120.915 121.223 0.155 0.000 2.046 278 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 278 L C 2.545 179.490 176.870 0.126 0.000 1.077 278 L CA 1.561 56.496 54.840 0.159 0.000 0.747 278 L CB -0.470 41.659 42.059 0.117 0.000 0.896 278 L HN 0.142 nan 8.230 nan 0.000 0.432 279 R N -0.300 120.242 120.500 0.069 0.000 2.073 279 R HA -0.108 4.231 4.340 -0.001 0.000 0.229 279 R C 2.663 178.950 176.300 -0.022 0.000 1.120 279 R CA 1.558 57.681 56.100 0.038 0.000 0.967 279 R CB -0.331 29.994 30.300 0.041 0.000 0.862 279 R HN 0.479 nan 8.270 nan 0.000 0.436 280 S N 0.899 116.564 115.700 -0.059 0.000 2.336 280 S HA -0.109 4.360 4.470 -0.001 0.000 0.214 280 S C 1.990 176.506 174.600 -0.140 0.000 1.032 280 S CA 0.659 58.803 58.200 -0.094 0.000 1.001 280 S CB -0.334 62.804 63.200 -0.102 0.000 0.953 280 S HN 0.072 nan 8.310 nan 0.000 0.430 281 R N 2.089 122.441 120.500 -0.247 0.000 2.103 281 R HA 0.243 4.582 4.340 -0.001 0.000 0.242 281 R C 1.621 177.841 176.300 -0.134 0.000 1.142 281 R CA 1.017 56.974 56.100 -0.239 0.000 0.960 281 R CB -1.541 28.497 30.300 -0.437 0.000 0.858 281 R HN 0.783 nan 8.270 nan 0.000 0.439 282 G N -0.380 108.371 108.800 -0.081 0.000 2.915 282 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.337 282 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.337 282 G C 0.373 175.105 174.900 -0.280 0.000 1.477 282 G CA 0.419 45.412 45.100 -0.179 0.000 0.916 282 G HN 0.469 nan 8.290 nan 0.000 0.550 283 R N -0.547 119.435 120.500 -0.863 0.000 2.159 283 R HA -0.055 4.284 4.340 -0.001 0.000 0.237 283 R C 2.618 178.779 176.300 -0.231 0.000 1.131 283 R CA 2.745 58.420 56.100 -0.709 0.000 0.982 283 R CB -0.429 29.301 30.300 -0.950 0.000 0.868 283 R HN 1.039 nan 8.270 nan 0.000 0.453 284 S N -1.200 114.374 115.700 -0.209 0.000 2.607 284 S HA 0.047 4.516 4.470 -0.001 0.000 0.224 284 S C 1.303 175.862 174.600 -0.069 0.000 0.969 284 S CA 0.526 58.656 58.200 -0.117 0.000 0.927 284 S CB 0.665 63.796 63.200 -0.114 0.000 0.772 284 S HN 0.196 nan 8.310 nan 0.000 0.533 285 V N -0.275 119.608 119.914 -0.051 0.000 3.305 285 V HA 0.350 4.469 4.120 -0.001 0.000 0.247 285 V C 0.203 176.312 176.094 0.025 0.000 1.426 285 V CA -0.015 62.273 62.300 -0.019 0.000 1.162 285 V CB 0.051 31.850 31.823 -0.040 0.000 0.961 285 V HN 0.371 nan 8.190 nan 0.000 0.449 286 L N 1.695 122.966 121.223 0.080 0.000 2.260 286 L HA 0.704 5.043 4.340 -0.001 0.000 0.289 286 L C 0.806 177.743 176.870 0.111 0.000 1.057 286 L CA -0.001 54.914 54.840 0.125 0.000 0.811 286 L CB 0.883 43.086 42.059 0.241 0.000 1.184 286 L HN 0.259 nan 8.230 nan 0.000 0.429 287 G N 1.367 110.192 108.800 0.041 0.000 2.537 287 G HA2 0.394 4.354 3.960 -0.001 0.000 0.297 287 G HA3 0.394 4.354 3.960 -0.001 0.000 0.297 287 G C 0.926 175.837 174.900 0.017 0.000 1.310 287 G CA 0.017 45.136 45.100 0.031 0.000 1.027 287 G HN 0.715 nan 8.290 nan 0.000 0.505 288 G N -0.698 108.123 108.800 0.036 0.000 2.446 288 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 288 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 288 G C 1.327 176.346 174.900 0.199 0.000 1.168 288 G CA 1.388 46.554 45.100 0.111 0.000 0.771 288 G HN 0.566 nan 8.290 nan 0.000 0.551 289 D N -0.302 120.199 120.400 0.168 0.000 2.104 289 D HA -0.146 4.493 4.640 -0.001 0.000 0.194 289 D C 2.485 178.754 176.300 -0.053 0.000 0.994 289 D CA 1.258 55.341 54.000 0.139 0.000 0.830 289 D CB -0.270 40.585 40.800 0.092 0.000 0.959 289 D HN 0.270 nan 8.370 nan 0.000 0.452 290 C N 0.674 119.898 119.300 -0.127 0.000 2.413 290 C HA -0.142 4.317 4.460 -0.001 0.000 0.277 290 C C 2.974 177.682 174.990 -0.470 0.000 1.228 290 C CA 0.484 59.301 59.018 -0.336 0.000 1.731 290 C CB -1.258 26.329 27.740 -0.254 0.000 2.042 290 C HN 0.315 nan 8.230 nan 0.000 0.468 291 L N 0.272 121.319 121.223 -0.294 0.000 2.012 291 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 291 L C 2.574 179.348 176.870 -0.159 0.000 1.073 291 L CA 1.341 55.981 54.840 -0.332 0.000 0.748 291 L CB -1.016 40.628 42.059 -0.692 0.000 0.891 291 L HN 0.364 nan 8.230 nan 0.000 0.431 292 L N 0.454 121.659 121.223 -0.029 0.000 2.042 292 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 292 L C 2.523 179.390 176.870 -0.005 0.000 1.076 292 L CA 1.821 56.693 54.840 0.054 0.000 0.749 292 L CB -0.640 41.375 42.059 -0.073 0.000 0.893 292 L HN 0.089 nan 8.230 nan 0.000 0.432 293 K N -0.667 119.671 120.400 -0.104 0.000 2.097 293 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 293 K C 2.005 178.612 176.600 0.012 0.000 1.049 293 K CA 1.706 57.933 56.287 -0.100 0.000 0.933 293 K CB -0.596 31.783 32.500 -0.202 0.000 0.717 293 K HN 0.419 nan 8.250 nan 0.000 0.442 294 F N -0.019 119.919 119.950 -0.021 0.000 2.186 294 F HA -0.186 4.340 4.527 -0.002 0.000 0.299 294 F C 2.250 178.067 175.800 0.028 0.000 1.090 294 F CA 0.697 58.681 58.000 -0.026 0.000 1.307 294 F CB -0.063 38.897 39.000 -0.068 0.000 1.019 294 F HN -0.003 nan 8.300 nan 0.000 0.489 295 S N 0.716 116.569 115.700 0.254 0.000 2.368 295 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 295 S C 1.958 176.735 174.600 0.297 0.000 1.030 295 S CA 1.024 59.380 58.200 0.260 0.000 0.999 295 S CB -0.465 62.890 63.200 0.259 0.000 0.844 295 S HN 0.278 nan 8.310 nan 0.000 0.459 296 L N 1.213 122.553 121.223 0.195 0.000 2.109 296 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 296 L C 2.183 179.137 176.870 0.140 0.000 1.086 296 L CA 0.924 55.853 54.840 0.148 0.000 0.760 296 L CB -0.522 41.586 42.059 0.081 0.000 0.910 296 L HN 0.192 nan 8.230 nan 0.000 0.437 297 D N -0.215 120.275 120.400 0.150 0.000 2.087 297 D HA -0.184 4.455 4.640 -0.001 0.000 0.192 297 D C 2.277 178.648 176.300 0.119 0.000 0.993 297 D CA 1.433 55.513 54.000 0.134 0.000 0.828 297 D CB -0.239 40.654 40.800 0.156 0.000 0.968 297 D HN 0.085 nan 8.370 nan 0.000 0.448 298 V N 0.632 120.637 119.914 0.153 0.000 2.295 298 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 298 V C 2.767 178.914 176.094 0.088 0.000 1.049 298 V CA 1.417 63.802 62.300 0.142 0.000 1.024 298 V CB -0.528 31.439 31.823 0.240 0.000 0.648 298 V HN 0.350 nan 8.190 nan 0.000 0.447 299 C N 0.216 119.614 119.300 0.163 0.000 2.413 299 C HA -0.202 4.257 4.460 -0.001 0.000 0.276 299 C C 2.740 177.632 174.990 -0.163 0.000 1.248 299 C CA 1.712 60.650 59.018 -0.134 0.000 1.742 299 C CB -1.032 26.686 27.740 -0.036 0.000 2.017 299 C HN 0.646 nan 8.230 nan 0.000 0.481 300 E N 0.049 120.225 120.200 -0.040 0.000 2.153 300 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 300 E C 2.348 178.809 176.600 -0.231 0.000 0.988 300 E CA 1.217 57.588 56.400 -0.047 0.000 0.811 300 E CB -0.208 29.562 29.700 0.117 0.000 0.746 300 E HN 0.769 nan 8.360 nan 0.000 0.466 301 A N 1.117 123.821 122.820 -0.193 0.000 1.873 301 A HA -0.172 4.147 4.320 -0.001 0.000 0.215 301 A C 2.107 179.524 177.584 -0.278 0.000 1.186 301 A CA 1.137 53.019 52.037 -0.258 0.000 0.616 301 A CB -0.254 18.700 19.000 -0.078 0.000 0.823 301 A HN 0.103 nan 8.150 nan 0.000 0.442 302 M N -0.296 119.042 119.600 -0.435 0.000 2.149 302 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 302 M C 1.978 177.891 176.300 -0.645 0.000 1.064 302 M CA 1.881 56.686 55.300 -0.826 0.000 1.102 302 M CB -1.453 30.039 32.600 -1.847 0.000 1.369 302 M HN 0.730 nan 8.290 nan 0.000 0.408 303 E N -0.641 119.325 120.200 -0.390 0.000 2.077 303 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 303 E C 2.109 178.684 176.600 -0.042 0.000 0.989 303 E CA 1.211 57.568 56.400 -0.072 0.000 0.800 303 E CB -0.300 29.394 29.700 -0.011 0.000 0.746 303 E HN 0.519 nan 8.360 nan 0.000 0.452 304 Y N 1.016 121.162 120.300 -0.258 0.000 2.224 304 Y HA -0.173 4.377 4.550 -0.001 0.000 0.289 304 Y C 1.864 177.726 175.900 -0.064 0.000 1.146 304 Y CA 1.581 59.559 58.100 -0.202 0.000 1.182 304 Y CB -0.039 38.163 38.460 -0.430 0.000 0.983 304 Y HN 0.038 nan 8.280 nan 0.000 0.524 305 L N 0.041 121.303 121.223 0.065 0.000 2.027 305 L HA -0.206 4.134 4.340 -0.001 0.000 0.206 305 L C 2.569 179.490 176.870 0.085 0.000 1.074 305 L CA 1.944 56.862 54.840 0.131 0.000 0.745 305 L CB -0.722 41.432 42.059 0.158 0.000 0.898 305 L HN 0.272 nan 8.230 nan 0.000 0.433 306 E N 0.498 120.749 120.200 0.086 0.000 2.058 306 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 306 E C 2.130 178.734 176.600 0.007 0.000 0.997 306 E CA 1.365 57.839 56.400 0.123 0.000 0.801 306 E CB -0.276 29.573 29.700 0.248 0.000 0.746 306 E HN 0.455 nan 8.360 nan 0.000 0.450 307 G N -0.082 108.689 108.800 -0.049 0.000 2.499 307 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.221 307 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.221 307 G C 0.997 175.776 174.900 -0.202 0.000 1.109 307 G CA 1.079 46.107 45.100 -0.120 0.000 0.749 307 G HN 0.283 nan 8.290 nan 0.000 0.568 308 N N 0.254 118.810 118.700 -0.240 0.000 2.204 308 N HA 0.124 4.863 4.740 -0.001 0.000 0.219 308 N C 0.154 175.424 175.510 -0.400 0.000 1.151 308 N CA -0.293 52.583 53.050 -0.289 0.000 0.867 308 N CB 0.387 38.708 38.487 -0.278 0.000 1.043 308 N HN 0.069 nan 8.380 nan 0.000 0.516 309 N N 0.043 118.585 118.700 -0.262 0.000 2.815 309 N HA -0.184 4.555 4.740 -0.001 0.000 0.248 309 N C -1.317 173.984 175.510 -0.349 0.000 1.110 309 N CA 0.806 53.688 53.050 -0.279 0.000 0.699 309 N CB -1.546 36.745 38.487 -0.328 0.000 1.040 309 N HN 0.261 nan 8.380 nan 0.000 0.555 310 F N -0.209 119.747 119.950 0.010 0.000 2.532 310 F HA 0.588 5.114 4.527 -0.001 0.000 0.321 310 F C 0.582 176.441 175.800 0.097 0.000 1.089 310 F CA -1.019 57.005 58.000 0.040 0.000 0.926 310 F CB 1.823 40.841 39.000 0.030 0.000 1.168 310 F HN -0.292 nan 8.300 nan 0.000 0.459 311 V N 2.395 122.507 119.914 0.330 0.000 2.487 311 V HA 0.143 4.263 4.120 -0.001 0.000 0.298 311 V C 0.364 176.608 176.094 0.251 0.000 1.028 311 V CA -0.613 61.858 62.300 0.286 0.000 0.860 311 V CB 1.434 33.408 31.823 0.251 0.000 0.991 311 V HN 0.867 nan 8.190 nan 0.000 0.427 312 H N 4.235 123.413 119.070 0.180 0.000 2.326 312 H HA 0.002 4.557 4.556 -0.001 0.000 0.301 312 H C 1.666 177.004 175.328 0.016 0.000 1.081 312 H CA 2.408 58.525 56.048 0.115 0.000 1.334 312 H CB 0.157 29.991 29.762 0.121 0.000 1.385 312 H HN 0.690 nan 8.280 nan 0.000 0.504 313 R N -1.644 118.921 120.500 0.109 0.000 3.884 313 R HA -0.212 4.127 4.340 -0.001 0.000 0.464 313 R C -0.360 175.935 176.300 -0.008 0.000 0.963 313 R CA 1.323 57.366 56.100 -0.095 0.000 1.408 313 R CB -1.818 28.101 30.300 -0.636 0.000 2.054 313 R HN 0.472 nan 8.270 nan 0.000 0.522 314 D N 0.227 120.675 120.400 0.081 0.000 3.007 314 D HA 0.217 4.856 4.640 -0.001 0.000 0.363 314 D C -0.724 175.745 176.300 0.282 0.000 1.474 314 D CA -0.272 53.781 54.000 0.089 0.000 0.767 314 D CB 0.463 41.174 40.800 -0.148 0.000 1.227 314 D HN 0.170 nan 8.370 nan 0.000 0.471 315 L N 1.307 122.781 121.223 0.418 0.000 2.360 315 L HA 0.675 5.014 4.340 -0.001 0.000 0.276 315 L C -0.613 176.325 176.870 0.114 0.000 1.121 315 L CA 0.056 55.011 54.840 0.191 0.000 0.845 315 L CB 0.548 42.728 42.059 0.201 0.000 1.143 315 L HN 0.254 nan 8.230 nan 0.000 0.452 316 A N 3.463 126.251 122.820 -0.052 0.000 2.590 316 A HA 0.570 4.890 4.320 -0.001 0.000 0.294 316 A C 0.265 177.793 177.584 -0.093 0.000 1.046 316 A CA 0.002 51.941 52.037 -0.163 0.000 0.684 316 A CB 0.687 19.083 19.000 -1.006 0.000 1.279 316 A HN 0.913 nan 8.150 nan 0.000 0.415 317 A N 1.106 123.954 122.820 0.047 0.000 1.958 317 A HA -0.213 4.107 4.320 -0.001 0.000 0.221 317 A C 1.953 179.493 177.584 -0.074 0.000 1.178 317 A CA 2.299 54.338 52.037 0.003 0.000 0.642 317 A CB -0.661 18.388 19.000 0.083 0.000 0.816 317 A HN 1.248 nan 8.150 nan 0.000 0.453 318 R N -0.878 119.554 120.500 -0.114 0.000 2.241 318 R HA -0.022 4.317 4.340 -0.001 0.000 0.224 318 R C 0.241 176.454 176.300 -0.145 0.000 1.101 318 R CA 1.480 57.505 56.100 -0.124 0.000 0.995 318 R CB -0.429 29.776 30.300 -0.159 0.000 0.870 318 R HN 0.356 nan 8.270 nan 0.000 0.463 319 N N 0.828 119.426 118.700 -0.171 0.000 2.279 319 N HA 0.139 4.878 4.740 -0.001 0.000 0.226 319 N C -1.194 174.207 175.510 -0.183 0.000 1.126 319 N CA 0.053 53.002 53.050 -0.169 0.000 0.846 319 N CB 1.428 39.826 38.487 -0.149 0.000 1.050 319 N HN -0.027 nan 8.380 nan 0.000 0.502 320 V N 1.709 121.524 119.914 -0.165 0.000 2.531 320 V HA 0.426 4.546 4.120 -0.001 0.000 0.301 320 V C 0.016 176.004 176.094 -0.178 0.000 1.034 320 V CA -0.740 61.456 62.300 -0.174 0.000 0.865 320 V CB 2.448 34.172 31.823 -0.165 0.000 0.995 320 V HN 0.014 nan 8.190 nan 0.000 0.424 321 L N 4.662 125.783 121.223 -0.171 0.000 2.375 321 L HA 0.723 5.062 4.340 -0.001 0.000 0.268 321 L C -0.583 176.155 176.870 -0.220 0.000 1.058 321 L CA -0.927 53.807 54.840 -0.177 0.000 0.803 321 L CB 1.927 43.898 42.059 -0.147 0.000 1.212 321 L HN 0.312 nan 8.230 nan 0.000 0.451 322 V N 0.321 120.083 119.914 -0.253 0.000 2.555 322 V HA 0.371 4.490 4.120 -0.001 0.000 0.302 322 V C 0.223 176.178 176.094 -0.232 0.000 1.038 322 V CA -0.579 61.538 62.300 -0.304 0.000 0.887 322 V CB 1.807 33.323 31.823 -0.512 0.000 0.991 322 V HN 0.959 nan 8.190 nan 0.000 0.434 323 S N 2.321 117.916 115.700 -0.175 0.000 2.686 323 S HA 0.313 4.783 4.470 -0.001 0.000 0.270 323 S C 0.980 175.519 174.600 -0.102 0.000 1.194 323 S CA 0.017 58.132 58.200 -0.141 0.000 0.990 323 S CB 1.288 64.436 63.200 -0.086 0.000 1.029 323 S HN 0.728 nan 8.310 nan 0.000 0.560 324 E N 0.395 120.558 120.200 -0.061 0.000 2.160 324 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 324 E C 0.472 177.076 176.600 0.008 0.000 0.991 324 E CA 1.567 57.964 56.400 -0.006 0.000 0.810 324 E CB -0.401 29.320 29.700 0.035 0.000 0.742 324 E HN 0.668 nan 8.360 nan 0.000 0.466 325 D N 0.478 120.876 120.400 -0.003 0.000 2.370 325 D HA 0.036 4.675 4.640 -0.001 0.000 0.230 325 D C -0.292 176.011 176.300 0.006 0.000 1.143 325 D CA 0.036 54.040 54.000 0.006 0.000 0.834 325 D CB -0.150 40.652 40.800 0.003 0.000 0.944 325 D HN 0.167 nan 8.370 nan 0.000 0.504 326 N N 0.035 118.730 118.700 -0.008 0.000 2.725 326 N HA -0.156 4.583 4.740 -0.001 0.000 0.249 326 N C -0.604 174.963 175.510 0.095 0.000 1.103 326 N CA 0.309 53.362 53.050 0.005 0.000 0.707 326 N CB -1.378 37.141 38.487 0.054 0.000 1.043 326 N HN 0.117 nan 8.380 nan 0.000 0.553 327 V N 0.524 120.454 119.914 0.027 0.000 2.370 327 V HA 0.609 4.729 4.120 -0.001 0.000 0.279 327 V C 0.818 176.910 176.094 -0.003 0.000 1.029 327 V CA -0.785 61.547 62.300 0.053 0.000 0.870 327 V CB 1.610 33.438 31.823 0.008 0.000 0.984 327 V HN 0.366 nan 8.190 nan 0.000 0.451 328 A N 6.198 129.039 122.820 0.035 0.000 2.354 328 A HA 0.701 5.020 4.320 -0.001 0.000 0.269 328 A C 0.008 177.560 177.584 -0.053 0.000 1.109 328 A CA -0.349 51.617 52.037 -0.118 0.000 0.800 328 A CB 0.378 19.266 19.000 -0.187 0.000 1.045 328 A HN 0.828 nan 8.150 nan 0.000 0.489 329 K N 1.724 122.073 120.400 -0.085 0.000 2.501 329 K HA 0.458 4.777 4.320 -0.001 0.000 0.252 329 K C -1.295 175.269 176.600 -0.061 0.000 0.934 329 K CA -0.800 55.465 56.287 -0.036 0.000 0.797 329 K CB 2.356 34.844 32.500 -0.019 0.000 1.270 329 K HN 0.412 nan 8.250 nan 0.000 0.431 330 V N 2.369 122.263 119.914 -0.034 0.000 2.715 330 V HA 0.160 4.279 4.120 -0.001 0.000 0.299 330 V C 0.493 176.487 176.094 -0.166 0.000 1.054 330 V CA 0.311 62.535 62.300 -0.126 0.000 1.077 330 V CB 1.086 32.831 31.823 -0.130 0.000 0.972 330 V HN 1.052 nan 8.190 nan 0.000 0.484 331 S N 2.005 117.426 115.700 -0.465 0.000 2.903 331 S HA 0.496 4.966 4.470 -0.001 0.000 0.314 331 S C -0.364 173.677 174.600 -0.932 0.000 1.177 331 S CA -0.138 57.623 58.200 -0.731 0.000 0.859 331 S CB 1.567 64.602 63.200 -0.275 0.000 1.265 331 S HN 0.925 nan 8.310 nan 0.000 0.584 332 D N -0.098 119.896 120.400 -0.677 0.000 2.990 332 D HA -0.144 4.496 4.640 -0.001 0.000 0.245 332 D C -1.011 174.930 176.300 -0.598 0.000 1.120 332 D CA 0.312 54.023 54.000 -0.483 0.000 0.838 332 D CB -1.236 39.377 40.800 -0.311 0.000 1.000 332 D HN 0.520 nan 8.370 nan 0.000 0.420 333 F N -0.290 119.564 119.950 -0.160 0.000 2.660 333 F HA 0.296 4.822 4.527 -0.001 0.000 0.297 333 F C 2.337 177.969 175.800 -0.281 0.000 1.132 333 F CA 0.030 57.890 58.000 -0.234 0.000 1.372 333 F CB 0.531 39.424 39.000 -0.178 0.000 1.003 333 F HN 0.258 nan 8.300 nan 0.000 0.524 334 G N 0.451 109.121 108.800 -0.216 0.000 2.432 334 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.219 334 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.219 334 G C 1.434 176.213 174.900 -0.202 0.000 1.135 334 G CA 0.648 45.612 45.100 -0.226 0.000 0.767 334 G HN 0.418 nan 8.290 nan 0.000 0.550 335 L N 0.738 121.804 121.223 -0.262 0.000 2.640 335 L HA 0.160 4.499 4.340 -0.001 0.000 0.230 335 L C 0.629 177.365 176.870 -0.223 0.000 1.123 335 L CA -0.217 54.470 54.840 -0.256 0.000 0.900 335 L CB 0.140 42.004 42.059 -0.325 0.000 1.146 335 L HN -0.044 nan 8.230 nan 0.000 0.484 336 T N 2.427 116.870 114.554 -0.186 0.000 2.829 336 T HA 0.156 4.505 4.350 -0.001 0.000 0.293 336 T C 0.085 174.792 174.700 0.011 0.000 0.970 336 T CA 0.649 62.703 62.100 -0.076 0.000 1.168 336 T CB 0.647 69.508 68.868 -0.011 0.000 0.911 336 T HN 0.169 nan 8.240 nan 0.000 0.535 337 K N 2.202 122.686 120.400 0.141 0.000 2.658 337 K HA 0.180 4.500 4.320 -0.001 0.000 0.293 337 K C -1.019 175.734 176.600 0.255 0.000 1.026 337 K CA -0.814 55.618 56.287 0.240 0.000 0.871 337 K CB 1.595 34.148 32.500 0.090 0.000 1.524 337 K HN 0.663 nan 8.250 nan 0.000 0.400 338 E N 1.468 121.764 120.200 0.159 0.000 2.415 338 E HA 0.145 4.495 4.350 -0.001 0.000 0.263 338 E C -0.452 176.189 176.600 0.067 0.000 0.995 338 E CA -0.001 56.417 56.400 0.031 0.000 0.915 338 E CB 0.669 30.336 29.700 -0.054 0.000 0.951 338 E HN 0.641 nan 8.360 nan 0.000 0.449 339 A N 4.870 127.738 122.820 0.079 0.000 2.581 339 A HA -0.029 4.290 4.320 -0.001 0.000 0.257 339 A C 0.756 178.394 177.584 0.090 0.000 1.022 339 A CA 0.697 52.800 52.037 0.110 0.000 0.812 339 A CB -0.656 18.403 19.000 0.098 0.000 0.918 339 A HN 0.922 nan 8.150 nan 0.000 0.516 349 P HA 0.152 nan 4.420 nan 0.000 0.267 349 P C 0.278 177.672 177.300 0.157 0.000 1.200 349 P CA -0.432 62.753 63.100 0.142 0.000 0.772 349 P CB 1.218 33.021 31.700 0.171 0.000 0.855 350 V N 2.357 122.356 119.914 0.142 0.000 2.599 350 V HA -0.081 4.038 4.120 -0.001 0.000 0.237 350 V C 2.008 178.167 176.094 0.108 0.000 1.081 350 V CA 1.014 63.360 62.300 0.077 0.000 1.107 350 V CB -0.586 31.225 31.823 -0.021 0.000 0.808 350 V HN 0.559 nan 8.190 nan 0.000 0.486 351 K N -0.622 119.850 120.400 0.120 0.000 2.173 351 K HA -0.243 4.076 4.320 -0.001 0.000 0.207 351 K C 1.845 178.480 176.600 0.058 0.000 1.046 351 K CA 2.068 58.368 56.287 0.023 0.000 0.929 351 K CB -0.157 32.248 32.500 -0.159 0.000 0.720 351 K HN 0.534 nan 8.250 nan 0.000 0.453 352 W N 0.813 122.278 121.300 0.274 0.000 3.107 352 W HA 0.102 4.762 4.660 -0.001 0.000 0.293 352 W C 0.224 176.995 176.519 0.421 0.000 1.239 352 W CA -0.053 57.499 57.345 0.347 0.000 1.653 352 W CB 0.368 29.991 29.460 0.272 0.000 1.068 352 W HN -0.133 nan 8.180 nan 0.000 0.615 353 T N 1.395 116.232 114.554 0.470 0.000 2.909 353 T HA 0.480 4.829 4.350 -0.001 0.000 0.289 353 T C 0.245 174.885 174.700 -0.100 0.000 1.005 353 T CA -0.337 61.931 62.100 0.279 0.000 1.084 353 T CB 2.028 71.022 68.868 0.209 0.000 0.975 353 T HN -0.051 nan 8.240 nan 0.000 0.509 354 A N 4.032 126.639 122.820 -0.355 0.000 2.401 354 A HA 0.441 4.760 4.320 -0.001 0.000 0.259 354 A C -1.280 175.863 177.584 -0.736 0.000 1.103 354 A CA -1.394 50.017 52.037 -1.045 0.000 0.789 354 A CB -0.080 18.586 19.000 -0.557 0.000 1.035 354 A HN 0.535 nan 8.150 nan 0.000 0.491 355 P HA -0.254 nan 4.420 nan 0.000 0.217 355 P C 0.832 177.926 177.300 -0.342 0.000 1.158 355 P CA 2.093 64.900 63.100 -0.488 0.000 0.887 355 P CB 0.155 31.578 31.700 -0.462 0.000 0.792 356 E N -0.231 119.769 120.200 -0.334 0.000 2.077 356 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 356 E C 2.120 178.556 176.600 -0.273 0.000 0.989 356 E CA 1.455 57.713 56.400 -0.237 0.000 0.800 356 E CB -1.434 28.157 29.700 -0.182 0.000 0.746 356 E HN 0.174 nan 8.360 nan 0.000 0.452 357 A N 1.547 124.141 122.820 -0.377 0.000 1.851 357 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 357 A C 2.314 179.639 177.584 -0.433 0.000 1.195 357 A CA 1.610 53.305 52.037 -0.570 0.000 0.622 357 A CB -1.020 17.470 19.000 -0.851 0.000 0.831 357 A HN 0.218 nan 8.150 nan 0.000 0.444 358 L N -1.348 119.688 121.223 -0.312 0.000 2.021 358 L HA -0.276 4.063 4.340 -0.001 0.000 0.215 358 L C 2.933 179.720 176.870 -0.139 0.000 1.074 358 L CA 2.030 56.765 54.840 -0.175 0.000 0.760 358 L CB -0.547 41.424 42.059 -0.146 0.000 0.889 358 L HN 0.406 nan 8.230 nan 0.000 0.433 359 R N 0.255 120.663 120.500 -0.153 0.000 2.072 359 R HA -0.160 4.179 4.340 -0.001 0.000 0.221 359 R C 2.143 178.383 176.300 -0.100 0.000 1.166 359 R CA 1.548 57.580 56.100 -0.112 0.000 0.917 359 R CB -0.356 29.877 30.300 -0.111 0.000 0.815 359 R HN 0.458 nan 8.270 nan 0.000 0.444 360 E N 1.627 121.759 120.200 -0.114 0.000 2.501 360 E HA -0.171 4.178 4.350 -0.001 0.000 0.203 360 E C -0.384 176.165 176.600 -0.084 0.000 1.072 360 E CA 0.751 57.098 56.400 -0.090 0.000 0.885 360 E CB -0.235 29.411 29.700 -0.090 0.000 0.813 360 E HN 0.165 nan 8.360 nan 0.000 0.556 361 K N 0.808 121.142 120.400 -0.110 0.000 3.278 361 K HA -0.198 4.122 4.320 -0.001 0.000 0.270 361 K C -1.006 175.570 176.600 -0.041 0.000 0.955 361 K CA 0.943 57.189 56.287 -0.068 0.000 0.723 361 K CB -1.143 31.356 32.500 -0.001 0.000 1.382 361 K HN 0.302 nan 8.250 nan 0.000 0.461 362 K N 0.099 120.395 120.400 -0.172 0.000 2.527 362 K HA 0.511 4.831 4.320 -0.001 0.000 0.260 362 K C -0.837 175.615 176.600 -0.247 0.000 0.937 362 K CA -0.793 55.458 56.287 -0.061 0.000 0.826 362 K CB 1.259 33.743 32.500 -0.028 0.000 1.359 362 K HN -0.102 nan 8.250 nan 0.000 0.434 363 F N 0.535 120.504 119.950 0.032 0.000 2.575 363 F HA 0.584 5.110 4.527 -0.001 0.000 0.330 363 F C 0.501 176.341 175.800 0.067 0.000 1.056 363 F CA -0.275 57.759 58.000 0.056 0.000 0.964 363 F CB 2.187 41.231 39.000 0.073 0.000 1.258 363 F HN 0.642 nan 8.300 nan 0.000 0.484 364 S N -1.684 114.184 115.700 0.281 0.000 2.615 364 S HA 0.261 4.731 4.470 -0.001 0.000 0.268 364 S C -0.075 174.665 174.600 0.234 0.000 1.146 364 S CA -0.548 57.773 58.200 0.201 0.000 0.818 364 S CB 1.037 64.305 63.200 0.113 0.000 1.111 364 S HN 0.465 nan 8.310 nan 0.000 0.465 365 T N 1.775 116.449 114.554 0.201 0.000 2.759 365 T HA -0.088 4.261 4.350 -0.001 0.000 0.269 365 T C 1.561 176.356 174.700 0.158 0.000 1.042 365 T CA 1.518 63.761 62.100 0.237 0.000 1.140 365 T CB -0.380 68.596 68.868 0.180 0.000 0.864 365 T HN 0.497 nan 8.240 nan 0.000 0.455 366 K N 1.626 122.088 120.400 0.105 0.000 2.097 366 K HA -0.034 4.286 4.320 -0.001 0.000 0.206 366 K C 2.716 179.427 176.600 0.184 0.000 1.049 366 K CA 1.454 57.794 56.287 0.088 0.000 0.933 366 K CB -0.731 31.811 32.500 0.069 0.000 0.717 366 K HN 0.540 nan 8.250 nan 0.000 0.442 367 S N 1.449 117.270 115.700 0.201 0.000 2.383 367 S HA -0.120 4.350 4.470 -0.001 0.000 0.227 367 S C 1.585 176.438 174.600 0.420 0.000 1.026 367 S CA 1.060 59.410 58.200 0.250 0.000 0.981 367 S CB -0.255 63.030 63.200 0.143 0.000 0.818 367 S HN 0.165 nan 8.310 nan 0.000 0.472 368 D N 1.567 122.226 120.400 0.433 0.000 2.117 368 D HA -0.041 4.599 4.640 -0.001 0.000 0.197 368 D C 2.081 178.738 176.300 0.595 0.000 0.987 368 D CA 0.819 55.147 54.000 0.546 0.000 0.829 368 D CB -0.456 40.707 40.800 0.605 0.000 0.961 368 D HN 0.259 nan 8.370 nan 0.000 0.460 369 V N 0.983 121.089 119.914 0.321 0.000 2.343 369 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 369 V C 2.192 178.499 176.094 0.355 0.000 1.051 369 V CA 1.337 63.693 62.300 0.094 0.000 1.036 369 V CB -0.458 31.215 31.823 -0.250 0.000 0.654 369 V HN 0.413 nan 8.190 nan 0.000 0.451 370 W N 1.054 122.497 121.300 0.238 0.000 2.335 370 W HA -0.237 4.422 4.660 -0.001 0.000 0.311 370 W C 2.510 179.282 176.519 0.423 0.000 1.213 370 W CA 2.250 59.788 57.345 0.321 0.000 1.274 370 W CB -0.581 29.043 29.460 0.273 0.000 1.148 370 W HN 0.339 nan 8.180 nan 0.000 0.498 371 S N 0.871 116.997 115.700 0.711 0.000 2.359 371 S HA -0.252 4.217 4.470 -0.001 0.000 0.224 371 S C 1.560 176.469 174.600 0.515 0.000 1.035 371 S CA 1.670 60.258 58.200 0.648 0.000 1.018 371 S CB -1.220 62.358 63.200 0.630 0.000 0.876 371 S HN 0.326 nan 8.310 nan 0.000 0.448 372 F N 2.668 122.845 119.950 0.379 0.000 2.115 372 F HA -0.160 4.366 4.527 -0.001 0.000 0.300 372 F C 2.289 178.200 175.800 0.186 0.000 1.092 372 F CA 1.388 59.571 58.000 0.305 0.000 1.245 372 F CB -1.061 38.180 39.000 0.403 0.000 0.995 372 F HN 0.223 nan 8.300 nan 0.000 0.481 373 G N 0.834 109.676 108.800 0.069 0.000 2.446 373 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 373 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 373 G C 1.661 176.632 174.900 0.119 0.000 1.168 373 G CA 1.102 46.049 45.100 -0.255 0.000 0.771 373 G HN 0.356 nan 8.290 nan 0.000 0.551 374 I N 0.984 121.774 120.570 0.367 0.000 2.179 374 I HA -0.078 4.091 4.170 -0.001 0.000 0.242 374 I C 2.649 178.954 176.117 0.314 0.000 1.088 374 I CA 0.560 62.049 61.300 0.315 0.000 1.357 374 I CB -1.187 36.854 38.000 0.069 0.000 1.051 374 I HN 0.116 nan 8.210 nan 0.000 0.409 375 L N 0.979 122.370 121.223 0.279 0.000 2.043 375 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 375 L C 2.411 179.312 176.870 0.052 0.000 1.075 375 L CA 1.825 56.792 54.840 0.211 0.000 0.752 375 L CB -1.148 40.974 42.059 0.106 0.000 0.891 375 L HN 0.187 nan 8.230 nan 0.000 0.432 376 L N -1.718 119.420 121.223 -0.140 0.000 2.012 376 L HA -0.284 4.056 4.340 -0.001 0.000 0.210 376 L C 2.501 179.439 176.870 0.114 0.000 1.073 376 L CA 1.957 56.718 54.840 -0.131 0.000 0.748 376 L CB -0.536 41.321 42.059 -0.337 0.000 0.891 376 L HN 0.470 nan 8.230 nan 0.000 0.431 377 W N 1.199 122.523 121.300 0.039 0.000 2.335 377 W HA -0.241 4.419 4.660 -0.001 0.000 0.311 377 W C 2.429 179.001 176.519 0.089 0.000 1.213 377 W CA 1.932 59.346 57.345 0.115 0.000 1.274 377 W CB -0.100 29.476 29.460 0.193 0.000 1.148 377 W HN 0.124 nan 8.180 nan 0.000 0.498 378 E N 0.024 120.391 120.200 0.278 0.000 2.058 378 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 378 E C 2.153 178.697 176.600 -0.094 0.000 0.997 378 E CA 1.960 58.432 56.400 0.120 0.000 0.801 378 E CB -0.599 29.275 29.700 0.289 0.000 0.746 378 E HN 0.374 nan 8.360 nan 0.000 0.450 379 I N 0.148 120.679 120.570 -0.065 0.000 2.127 379 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 379 I C 2.017 177.833 176.117 -0.501 0.000 1.075 379 I CA 1.398 62.578 61.300 -0.200 0.000 1.334 379 I CB -0.288 37.646 38.000 -0.110 0.000 1.040 379 I HN 0.134 nan 8.210 nan 0.000 0.405 380 Y N 0.269 120.323 120.300 -0.409 0.000 2.571 380 Y HA -0.070 4.480 4.550 -0.001 0.000 0.294 380 Y C 2.545 178.096 175.900 -0.581 0.000 1.141 380 Y CA 0.642 58.435 58.100 -0.513 0.000 1.308 380 Y CB -0.205 38.062 38.460 -0.322 0.000 1.002 380 Y HN 0.075 nan 8.280 nan 0.000 0.551 381 S N -1.160 114.232 115.700 -0.514 0.000 2.548 381 S HA 0.068 4.537 4.470 -0.001 0.000 0.215 381 S C -0.042 174.542 174.600 -0.026 0.000 0.976 381 S CA -0.148 57.785 58.200 -0.445 0.000 0.908 381 S CB -0.397 62.168 63.200 -1.059 0.000 0.781 381 S HN 0.490 nan 8.310 nan 0.000 0.519 382 F N 0.684 120.524 119.950 -0.183 0.000 3.056 382 F HA -0.200 4.326 4.527 -0.001 0.000 0.301 382 F C 1.235 177.003 175.800 -0.053 0.000 0.907 382 F CA 0.464 58.404 58.000 -0.099 0.000 1.113 382 F CB -2.015 36.930 39.000 -0.092 0.000 1.123 382 F HN 0.318 nan 8.300 nan 0.000 0.661 383 G N -0.385 108.458 108.800 0.071 0.000 2.176 383 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.253 383 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.253 383 G C 0.476 175.462 174.900 0.143 0.000 0.979 383 G CA 0.061 45.228 45.100 0.113 0.000 0.641 383 G HN 0.735 nan 8.290 nan 0.000 0.530 384 R N 0.267 120.829 120.500 0.103 0.000 2.734 384 R HA 0.389 4.729 4.340 -0.001 0.000 0.266 384 R C 0.771 177.259 176.300 0.313 0.000 1.044 384 R CA 0.160 56.355 56.100 0.157 0.000 1.128 384 R CB 0.338 30.679 30.300 0.068 0.000 1.010 384 R HN 0.180 nan 8.270 nan 0.000 0.461 385 V N 4.956 125.062 119.914 0.319 0.000 2.614 385 V HA 0.205 4.324 4.120 -0.001 0.000 0.291 385 V C -1.969 174.310 176.094 0.308 0.000 1.049 385 V CA -1.625 60.865 62.300 0.318 0.000 1.038 385 V CB 0.956 32.916 31.823 0.228 0.000 0.980 385 V HN 0.832 nan 8.190 nan 0.000 0.481 386 P HA 0.174 nan 4.420 nan 0.000 0.269 386 P C -0.862 176.278 177.300 -0.267 0.000 1.209 386 P CA 0.080 62.952 63.100 -0.380 0.000 0.776 386 P CB -0.047 31.261 31.700 -0.653 0.000 0.876 387 Y N -0.998 118.994 120.300 -0.514 0.000 2.994 387 Y HA -0.178 4.372 4.550 -0.001 0.000 0.168 387 Y C -1.848 173.968 175.900 -0.140 0.000 1.648 387 Y CA -0.610 57.312 58.100 -0.297 0.000 0.924 387 Y CB -2.412 35.895 38.460 -0.256 0.000 1.415 387 Y HN 0.401 nan 8.280 nan 0.000 0.391 388 P HA 0.133 nan 4.420 nan 0.000 0.269 388 P C -0.273 177.062 177.300 0.058 0.000 1.215 388 P CA 0.125 63.275 63.100 0.082 0.000 0.780 388 P CB 0.510 32.291 31.700 0.134 0.000 0.898 389 R N 1.146 121.674 120.500 0.048 0.000 3.092 389 R HA -0.177 4.163 4.340 -0.001 0.000 0.245 389 R C -1.086 175.207 176.300 -0.012 0.000 0.881 389 R CA 0.800 56.913 56.100 0.022 0.000 0.614 389 R CB -2.639 27.677 30.300 0.027 0.000 1.128 389 R HN 0.399 nan 8.270 nan 0.000 0.483 390 I N 0.036 120.590 120.570 -0.027 0.000 2.598 390 I HA 0.217 4.386 4.170 -0.001 0.000 0.277 390 I C -2.277 173.785 176.117 -0.092 0.000 1.179 390 I CA -2.267 58.980 61.300 -0.089 0.000 1.081 390 I CB 2.034 39.949 38.000 -0.141 0.000 1.272 390 I HN 0.048 nan 8.210 nan 0.000 0.471 391 P HA -0.020 nan 4.420 nan 0.000 0.261 391 P C 1.121 178.361 177.300 -0.100 0.000 1.165 391 P CA -0.162 62.896 63.100 -0.070 0.000 0.759 391 P CB 0.626 32.289 31.700 -0.060 0.000 0.772 392 L N 2.456 123.633 121.223 -0.077 0.000 2.270 392 L HA -0.238 4.102 4.340 -0.001 0.000 0.217 392 L C 1.851 178.657 176.870 -0.106 0.000 1.107 392 L CA 1.990 56.774 54.840 -0.092 0.000 0.772 392 L CB -0.949 41.085 42.059 -0.041 0.000 0.902 392 L HN 0.439 nan 8.230 nan 0.000 0.439 393 K N 0.273 120.620 120.400 -0.087 0.000 2.026 393 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 393 K C 1.620 178.154 176.600 -0.109 0.000 1.048 393 K CA 1.307 57.545 56.287 -0.083 0.000 0.929 393 K CB -0.194 32.268 32.500 -0.064 0.000 0.713 393 K HN 0.373 nan 8.250 nan 0.000 0.439 394 D N -0.330 119.989 120.400 -0.135 0.000 2.348 394 D HA -0.029 4.610 4.640 -0.001 0.000 0.211 394 D C 1.708 177.873 176.300 -0.225 0.000 0.998 394 D CA 0.226 54.130 54.000 -0.160 0.000 0.873 394 D CB 0.059 40.764 40.800 -0.159 0.000 0.925 394 D HN -0.101 nan 8.370 nan 0.000 0.524 395 V N 1.367 121.107 119.914 -0.289 0.000 2.220 395 V HA -0.308 3.812 4.120 -0.001 0.000 0.250 395 V C 2.726 178.622 176.094 -0.329 0.000 1.056 395 V CA 1.563 63.596 62.300 -0.445 0.000 1.016 395 V CB -0.723 30.756 31.823 -0.574 0.000 0.639 395 V HN 0.071 nan 8.190 nan 0.000 0.446 396 V N 0.263 120.036 119.914 -0.235 0.000 2.220 396 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 396 V C 0.232 176.253 176.094 -0.122 0.000 1.049 396 V CA 2.878 65.079 62.300 -0.165 0.000 1.003 396 V CB -2.120 29.622 31.823 -0.134 0.000 0.634 396 V HN 0.509 nan 8.190 nan 0.000 0.444 397 P HA -0.175 nan 4.420 nan 0.000 0.215 397 P C 1.842 179.101 177.300 -0.068 0.000 1.157 397 P CA 1.389 64.441 63.100 -0.081 0.000 0.874 397 P CB -0.166 31.485 31.700 -0.082 0.000 0.790 398 R N -0.205 120.230 120.500 -0.107 0.000 2.081 398 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 398 R C 2.110 178.425 176.300 0.026 0.000 1.131 398 R CA 1.108 57.149 56.100 -0.098 0.000 0.960 398 R CB -1.395 28.745 30.300 -0.266 0.000 0.856 398 R HN 0.122 nan 8.270 nan 0.000 0.436 399 V N 1.026 120.955 119.914 0.025 0.000 2.323 399 V HA -0.171 3.949 4.120 -0.001 0.000 0.244 399 V C 1.837 177.998 176.094 0.112 0.000 1.041 399 V CA 1.585 63.977 62.300 0.152 0.000 1.025 399 V CB -0.371 31.529 31.823 0.129 0.000 0.656 399 V HN 0.378 nan 8.190 nan 0.000 0.451 400 E N -0.140 120.077 120.200 0.027 0.000 2.455 400 E HA -0.162 4.188 4.350 -0.001 0.000 0.202 400 E C 0.943 177.564 176.600 0.035 0.000 1.045 400 E CA 0.583 56.989 56.400 0.011 0.000 0.872 400 E CB -0.036 29.644 29.700 -0.034 0.000 0.792 400 E HN 0.522 nan 8.360 nan 0.000 0.542 401 K N -0.355 120.078 120.400 0.055 0.000 3.045 401 K HA 0.189 4.508 4.320 -0.001 0.000 0.211 401 K C 0.199 176.853 176.600 0.091 0.000 1.141 401 K CA 0.170 56.492 56.287 0.057 0.000 1.036 401 K CB 1.250 33.772 32.500 0.036 0.000 0.851 401 K HN 0.141 nan 8.250 nan 0.000 0.462 402 G N 1.322 110.190 108.800 0.113 0.000 2.147 402 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.244 402 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.244 402 G C -0.396 174.579 174.900 0.126 0.000 1.005 402 G CA -0.055 45.116 45.100 0.117 0.000 0.713 402 G HN 0.481 nan 8.290 nan 0.000 0.515 403 Y N 1.579 121.903 120.300 0.040 0.000 2.304 403 Y HA 0.591 5.141 4.550 -0.001 0.000 0.328 403 Y C 0.194 176.080 175.900 -0.023 0.000 1.123 403 Y CA -0.483 57.627 58.100 0.016 0.000 1.218 403 Y CB 0.795 39.261 38.460 0.011 0.000 1.207 403 Y HN 0.081 nan 8.280 nan 0.000 0.495 404 K N 7.306 127.184 120.400 -0.871 0.000 2.501 404 K HA 0.308 4.628 4.320 -0.001 0.000 0.252 404 K C -0.903 175.100 176.600 -0.994 0.000 0.934 404 K CA -0.756 55.089 56.287 -0.738 0.000 0.797 404 K CB 2.048 34.409 32.500 -0.232 0.000 1.270 404 K HN 0.808 nan 8.250 nan 0.000 0.431 405 M N 1.489 120.509 119.600 -0.967 0.000 2.252 405 M HA 0.051 4.531 4.480 -0.001 0.000 0.333 405 M C 0.024 176.221 176.300 -0.172 0.000 1.111 405 M CA 0.240 55.123 55.300 -0.694 0.000 1.140 405 M CB 0.143 32.047 32.600 -1.159 0.000 1.538 405 M HN 0.383 nan 8.290 nan 0.000 0.448 406 D N 1.273 121.642 120.400 -0.053 0.000 2.361 406 D HA 0.319 4.958 4.640 -0.001 0.000 0.239 406 D C -0.151 176.151 176.300 0.004 0.000 1.200 406 D CA 0.140 54.159 54.000 0.031 0.000 0.915 406 D CB 0.559 41.375 40.800 0.027 0.000 1.170 406 D HN 0.669 nan 8.370 nan 0.000 0.444 407 A N 1.645 124.140 122.820 -0.543 0.000 2.477 407 A HA 0.392 4.711 4.320 -0.001 0.000 0.246 407 A C -2.089 175.358 177.584 -0.228 0.000 1.078 407 A CA -0.866 50.668 52.037 -0.839 0.000 0.770 407 A CB -0.299 17.917 19.000 -1.307 0.000 1.011 407 A HN 0.337 nan 8.150 nan 0.000 0.494 408 P HA 0.111 nan 4.420 nan 0.000 0.272 408 P C -0.648 176.609 177.300 -0.073 0.000 1.223 408 P CA -0.290 62.727 63.100 -0.138 0.000 0.784 408 P CB 0.449 31.954 31.700 -0.326 0.000 0.923 409 D N 1.604 121.991 120.400 -0.022 0.000 2.493 409 D HA 0.117 4.756 4.640 -0.001 0.000 0.240 409 D C 1.489 177.817 176.300 0.047 0.000 1.142 409 D CA 1.502 55.506 54.000 0.007 0.000 0.872 409 D CB 0.222 41.032 40.800 0.016 0.000 1.173 409 D HN 0.720 nan 8.370 nan 0.000 0.467 410 G N 1.986 110.809 108.800 0.037 0.000 2.179 410 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 410 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 410 G C 0.611 175.565 174.900 0.090 0.000 0.977 410 G CA 0.232 45.374 45.100 0.070 0.000 0.641 410 G HN 0.727 nan 8.290 nan 0.000 0.533 411 C N 2.752 122.081 119.300 0.049 0.000 2.629 411 C HA 0.561 5.020 4.460 -0.001 0.000 0.410 411 C C -1.256 173.720 174.990 -0.023 0.000 1.339 411 C CA -1.628 57.403 59.018 0.022 0.000 1.810 411 C CB -0.075 27.608 27.740 -0.094 0.000 2.549 411 C HN 0.379 nan 8.230 nan 0.000 0.589 412 P HA 0.183 nan 4.420 nan 0.000 0.266 412 P C -1.941 175.349 177.300 -0.017 0.000 1.215 412 P CA -0.696 62.403 63.100 -0.001 0.000 0.763 412 P CB 0.418 32.140 31.700 0.037 0.000 0.806 413 P HA -0.319 nan 4.420 nan 0.000 0.217 413 P C 1.283 178.612 177.300 0.049 0.000 1.158 413 P CA 2.115 65.253 63.100 0.062 0.000 0.887 413 P CB -0.185 31.547 31.700 0.053 0.000 0.792 414 A N -0.789 122.046 122.820 0.024 0.000 1.892 414 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 414 A C 2.359 179.920 177.584 -0.039 0.000 1.188 414 A CA 2.258 54.302 52.037 0.011 0.000 0.631 414 A CB -1.776 17.251 19.000 0.045 0.000 0.822 414 A HN 0.063 nan 8.150 nan 0.000 0.447 415 V N -1.491 118.368 119.914 -0.091 0.000 2.407 415 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 415 V C 2.383 178.370 176.094 -0.179 0.000 1.055 415 V CA 2.081 64.251 62.300 -0.217 0.000 1.049 415 V CB -1.025 30.475 31.823 -0.538 0.000 0.662 415 V HN 0.700 nan 8.190 nan 0.000 0.455 416 Y N 1.529 121.678 120.300 -0.252 0.000 2.274 416 Y HA -0.191 4.359 4.550 -0.001 0.000 0.290 416 Y C 2.268 178.041 175.900 -0.212 0.000 1.145 416 Y CA 1.421 59.394 58.100 -0.210 0.000 1.203 416 Y CB -0.469 37.922 38.460 -0.115 0.000 0.984 416 Y HN 0.359 nan 8.280 nan 0.000 0.533 417 D N -0.757 119.532 120.400 -0.184 0.000 2.178 417 D HA -0.156 4.483 4.640 -0.001 0.000 0.201 417 D C 2.421 178.545 176.300 -0.294 0.000 0.980 417 D CA 1.427 55.276 54.000 -0.253 0.000 0.842 417 D CB -0.299 40.432 40.800 -0.116 0.000 0.948 417 D HN 0.298 nan 8.370 nan 0.000 0.472 418 V N 0.988 120.759 119.914 -0.239 0.000 2.295 418 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 418 V C 2.555 178.408 176.094 -0.402 0.000 1.049 418 V CA 1.351 63.517 62.300 -0.224 0.000 1.024 418 V CB -0.429 31.326 31.823 -0.114 0.000 0.648 418 V HN 0.182 nan 8.190 nan 0.000 0.447 419 M N -0.533 118.734 119.600 -0.556 0.000 2.080 419 M HA -0.238 4.241 4.480 -0.001 0.000 0.260 419 M C 2.333 177.795 176.300 -1.397 0.000 1.068 419 M CA 2.002 56.672 55.300 -1.049 0.000 1.109 419 M CB -0.560 31.422 32.600 -1.029 0.000 1.342 419 M HN 0.215 nan 8.290 nan 0.000 0.405 420 K N -0.043 119.755 120.400 -1.004 0.000 2.063 420 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 420 K C 1.747 177.901 176.600 -0.742 0.000 1.048 420 K CA 1.533 57.368 56.287 -0.753 0.000 0.928 420 K CB -0.451 31.676 32.500 -0.622 0.000 0.713 420 K HN 0.227 nan 8.250 nan 0.000 0.442 421 N N 0.853 119.187 118.700 -0.610 0.000 2.289 421 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 421 N C 1.321 176.543 175.510 -0.479 0.000 1.016 421 N CA 1.005 53.747 53.050 -0.514 0.000 0.872 421 N CB -0.185 38.183 38.487 -0.199 0.000 0.973 421 N HN 0.148 nan 8.380 nan 0.000 0.433 422 C N -0.843 118.131 119.300 -0.544 0.000 2.468 422 C HA 0.102 4.562 4.460 -0.001 0.000 0.277 422 C C 1.282 176.058 174.990 -0.356 0.000 1.400 422 C CA -0.307 58.465 59.018 -0.410 0.000 1.770 422 C CB -1.185 26.267 27.740 -0.478 0.000 1.905 422 C HN 0.567 nan 8.230 nan 0.000 0.519 423 W N 0.763 121.752 121.300 -0.518 0.000 3.400 423 W HA 0.261 4.920 4.660 -0.001 0.000 0.347 423 W C 0.689 177.133 176.519 -0.125 0.000 1.218 423 W CA -0.582 56.367 57.345 -0.660 0.000 1.837 423 W CB -1.420 27.575 29.460 -0.776 0.000 1.067 423 W HN 0.438 nan 8.180 nan 0.000 0.701 424 H N 0.971 120.183 119.070 0.236 0.000 2.815 424 H HA 0.034 4.590 4.556 -0.001 0.000 0.350 424 H C 1.512 177.049 175.328 0.348 0.000 1.080 424 H CA 0.479 56.661 56.048 0.223 0.000 1.433 424 H CB 1.262 31.091 29.762 0.112 0.000 1.432 424 H HN -0.033 nan 8.280 nan 0.000 0.592 425 L N 0.821 122.277 121.223 0.389 0.000 2.201 425 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 425 L C 0.949 177.914 176.870 0.159 0.000 1.105 425 L CA 0.847 55.840 54.840 0.256 0.000 0.775 425 L CB -0.062 42.093 42.059 0.160 0.000 0.913 425 L HN 0.477 nan 8.230 nan 0.000 0.440 426 D N 0.576 121.068 120.400 0.152 0.000 2.393 426 D HA 0.214 4.853 4.640 -0.001 0.000 0.232 426 D C 1.026 177.391 176.300 0.108 0.000 1.192 426 D CA 0.345 54.394 54.000 0.083 0.000 0.882 426 D CB 1.582 42.402 40.800 0.032 0.000 1.038 426 D HN 0.094 nan 8.370 nan 0.000 0.499 427 A N 4.486 127.359 122.820 0.089 0.000 1.881 427 A HA -0.277 4.042 4.320 -0.001 0.000 0.219 427 A C 2.186 179.813 177.584 0.072 0.000 1.215 427 A CA 2.467 54.561 52.037 0.095 0.000 0.648 427 A CB -0.912 18.116 19.000 0.047 0.000 0.832 427 A HN 0.668 nan 8.150 nan 0.000 0.455 428 A N -1.654 121.189 122.820 0.037 0.000 2.042 428 A HA -0.148 4.171 4.320 -0.001 0.000 0.222 428 A C 2.186 179.778 177.584 0.013 0.000 1.167 428 A CA 2.419 54.466 52.037 0.016 0.000 0.649 428 A CB -1.263 17.738 19.000 0.002 0.000 0.809 428 A HN 0.507 nan 8.150 nan 0.000 0.457 429 T N -0.163 114.404 114.554 0.022 0.000 3.035 429 T HA 0.025 4.374 4.350 -0.001 0.000 0.268 429 T C 0.951 175.699 174.700 0.080 0.000 1.109 429 T CA 0.308 62.405 62.100 -0.006 0.000 1.119 429 T CB -0.144 68.659 68.868 -0.109 0.000 0.900 429 T HN 0.498 nan 8.240 nan 0.000 0.503 430 R N 2.222 122.795 120.500 0.122 0.000 2.594 430 R HA 0.221 4.560 4.340 -0.001 0.000 0.272 430 R C -2.345 173.959 176.300 0.005 0.000 1.074 430 R CA -1.624 54.543 56.100 0.110 0.000 1.105 430 R CB 0.045 30.407 30.300 0.104 0.000 1.008 430 R HN 0.186 nan 8.270 nan 0.000 0.472 431 P HA -0.007 nan 4.420 nan 0.000 0.274 431 P C -0.360 176.830 177.300 -0.184 0.000 1.246 431 P CA -0.281 62.764 63.100 -0.093 0.000 0.795 431 P CB 0.630 32.275 31.700 -0.091 0.000 1.006 432 T N -2.467 111.992 114.554 -0.158 0.000 2.847 432 T HA 0.277 4.626 4.350 -0.001 0.000 0.279 432 T C 1.127 175.678 174.700 -0.249 0.000 0.984 432 T CA -0.305 61.679 62.100 -0.193 0.000 0.988 432 T CB -0.034 68.791 68.868 -0.072 0.000 1.040 432 T HN 0.188 nan 8.240 nan 0.000 0.528 433 F N -0.294 119.602 119.950 -0.090 0.000 2.293 433 F HA 0.062 4.588 4.527 -0.001 0.000 0.300 433 F C 2.220 177.943 175.800 -0.129 0.000 1.086 433 F CA 0.562 58.461 58.000 -0.168 0.000 1.375 433 F CB -0.282 38.615 39.000 -0.171 0.000 1.045 433 F HN 0.460 nan 8.300 nan 0.000 0.516 434 L N 0.071 121.338 121.223 0.073 0.000 2.017 434 L HA -0.261 4.078 4.340 -0.001 0.000 0.208 434 L C 2.336 179.211 176.870 0.008 0.000 1.073 434 L CA 1.658 56.521 54.840 0.038 0.000 0.745 434 L CB -0.455 41.621 42.059 0.028 0.000 0.894 434 L HN 0.128 nan 8.230 nan 0.000 0.432 435 Q N -0.397 119.392 119.800 -0.018 0.000 2.170 435 Q HA -0.215 4.124 4.340 -0.001 0.000 0.203 435 Q C 2.273 178.257 176.000 -0.026 0.000 0.976 435 Q CA 1.684 57.471 55.803 -0.027 0.000 0.858 435 Q CB -0.215 28.497 28.738 -0.043 0.000 0.907 435 Q HN 0.562 nan 8.270 nan 0.000 0.433 436 L N 0.060 121.257 121.223 -0.043 0.000 2.056 436 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 436 L C 2.675 179.552 176.870 0.012 0.000 1.078 436 L CA 1.066 55.887 54.840 -0.033 0.000 0.749 436 L CB -0.348 41.639 42.059 -0.119 0.000 0.901 436 L HN 0.174 nan 8.230 nan 0.000 0.433 437 R N 0.375 120.882 120.500 0.012 0.000 2.080 437 R HA -0.186 4.153 4.340 -0.001 0.000 0.236 437 R C 2.134 178.459 176.300 0.042 0.000 1.137 437 R CA 1.772 57.892 56.100 0.033 0.000 0.943 437 R CB -0.142 30.177 30.300 0.033 0.000 0.846 437 R HN 0.410 nan 8.270 nan 0.000 0.431 438 E N -0.052 120.168 120.200 0.034 0.000 2.110 438 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 438 E C 2.028 178.670 176.600 0.070 0.000 0.988 438 E CA 1.044 57.471 56.400 0.045 0.000 0.804 438 E CB -0.053 29.664 29.700 0.028 0.000 0.745 438 E HN 0.288 nan 8.360 nan 0.000 0.458 439 Q N 1.092 120.923 119.800 0.052 0.000 2.079 439 Q HA -0.073 4.266 4.340 -0.001 0.000 0.200 439 Q C 2.117 178.182 176.000 0.108 0.000 0.974 439 Q CA 1.093 56.941 55.803 0.075 0.000 0.840 439 Q CB -0.213 28.541 28.738 0.027 0.000 0.898 439 Q HN 0.277 nan 8.270 nan 0.000 0.430 440 L N 0.171 121.440 121.223 0.077 0.000 2.046 440 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 440 L C 2.261 179.149 176.870 0.030 0.000 1.077 440 L CA 1.645 56.522 54.840 0.062 0.000 0.747 440 L CB -0.489 41.624 42.059 0.091 0.000 0.896 440 L HN 0.322 nan 8.230 nan 0.000 0.432 441 E N -0.944 119.281 120.200 0.042 0.000 2.110 441 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 441 E C 2.014 178.619 176.600 0.008 0.000 0.988 441 E CA 1.302 57.708 56.400 0.011 0.000 0.804 441 E CB -0.229 29.485 29.700 0.024 0.000 0.745 441 E HN 0.524 nan 8.360 nan 0.000 0.458 442 H N 1.083 120.148 119.070 -0.009 0.000 2.353 442 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 442 H C 1.955 177.311 175.328 0.047 0.000 1.090 442 H CA 1.605 57.670 56.048 0.028 0.000 1.327 442 H CB -0.127 29.680 29.762 0.076 0.000 1.383 442 H HN 0.060 nan 8.280 nan 0.000 0.508 443 I N 0.615 121.211 120.570 0.043 0.000 2.286 443 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 443 I C 2.673 178.747 176.117 -0.072 0.000 1.115 443 I CA 1.766 63.069 61.300 0.005 0.000 1.392 443 I CB -0.298 37.719 38.000 0.030 0.000 1.065 443 I HN 0.428 nan 8.210 nan 0.000 0.418 444 R N 0.173 120.570 120.500 -0.171 0.000 2.093 444 R HA -0.044 4.295 4.340 -0.001 0.000 0.224 444 R C 1.996 178.220 176.300 -0.126 0.000 1.101 444 R CA 1.445 57.402 56.100 -0.238 0.000 0.979 444 R CB -0.988 29.148 30.300 -0.273 0.000 0.877 444 R HN 0.056 nan 8.270 nan 0.000 0.441 445 T N 0.797 115.212 114.554 -0.231 0.000 2.759 445 T HA -0.106 4.244 4.350 -0.001 0.000 0.269 445 T C 1.046 175.495 174.700 -0.417 0.000 1.042 445 T CA 1.416 63.300 62.100 -0.360 0.000 1.140 445 T CB -0.227 68.309 68.868 -0.553 0.000 0.864 445 T HN 0.434 nan 8.240 nan 0.000 0.455 446 H N 0.516 119.509 119.070 -0.129 0.000 2.551 446 H HA 0.261 4.817 4.556 -0.001 0.000 0.271 446 H C 0.519 175.842 175.328 -0.009 0.000 0.984 446 H CA 0.141 56.130 56.048 -0.098 0.000 1.164 446 H CB 0.180 29.821 29.762 -0.202 0.000 1.437 446 H HN 0.523 nan 8.280 nan 0.000 0.550 447 E N 0.419 120.710 120.200 0.152 0.000 2.416 447 E HA -0.191 4.158 4.350 -0.001 0.000 0.249 447 E C 0.593 177.303 176.600 0.182 0.000 1.124 447 E CA 0.064 56.599 56.400 0.225 0.000 0.732 447 E CB -1.643 28.101 29.700 0.073 0.000 1.286 447 E HN 0.409 nan 8.360 nan 0.000 0.394 448 L N 0.246 121.612 121.223 0.239 0.000 2.465 448 L HA -0.108 4.231 4.340 -0.001 0.000 0.224 448 L C 2.422 179.396 176.870 0.173 0.000 1.145 448 L CA 1.077 56.008 54.840 0.153 0.000 0.834 448 L CB -0.463 41.670 42.059 0.123 0.000 0.944 448 L HN 0.407 nan 8.230 nan 0.000 0.451 449 H N -1.062 118.027 119.070 0.032 0.000 2.544 449 H HA 0.213 4.768 4.556 -0.001 0.000 0.269 449 H C 0.893 176.254 175.328 0.056 0.000 0.970 449 H CA -0.164 55.916 56.048 0.054 0.000 1.219 449 H CB -0.272 29.540 29.762 0.083 0.000 1.421 449 H HN 0.228 nan 8.280 nan 0.000 0.555 450 L N 0.000 120.977 121.223 -0.410 0.000 2.949 450 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 450 L CA 0.000 54.643 54.840 -0.328 0.000 0.813 450 L CB 0.000 41.823 42.059 -0.394 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502