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 3oox_1_B DATA FIRST_RESID 3 DATA SEQUENCE TSAIDPVSFS LYAKDFTRFA QELGASFERY GFAVLSDYDL DQARIDAAVD DATA SEQUENCE SAKAFFALPV ETKKQYAGVK GGARGYIPFG VETAKGADHY DLKEFWHXGR DATA SEQUENCE DLPPGHRFRA HXADNVWPAE IPAFKHDVSW LYNSLDGXGG KVLEAIATYL DATA SEQUENCE KLERDFFKPT VQDGNSVLRL LHYPPIPKDA TXVRAGAHGD INTITLLLGA DATA SEQUENCE EEGGLEVLDR DGQWLPINPP PGCLVINIGD XLERLTNNVL PSTVHRVVNP DATA SEQUENCE PPERRGVPRY STPFFLHFAS DYEIKTLQNC VTAENPDRYP ESITADEFLQ DATA SEQUENCE QRLREI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.678 174.700 -0.037 0.000 1.109 3 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 3 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 4 S N -0.677 114.995 115.700 -0.047 0.000 2.521 4 S HA 0.680 5.150 4.470 -0.000 0.000 0.295 4 S C 1.155 175.697 174.600 -0.096 0.000 1.098 4 S CA 0.578 58.734 58.200 -0.073 0.000 0.999 4 S CB 1.052 64.212 63.200 -0.067 0.000 1.034 4 S HN 1.678 nan 8.310 nan 0.000 0.483 5 A N 4.430 127.160 122.820 -0.150 0.000 2.119 5 A HA 0.380 4.700 4.320 -0.000 0.000 0.216 5 A C 0.488 177.903 177.584 -0.281 0.000 1.152 5 A CA 0.589 52.503 52.037 -0.205 0.000 0.708 5 A CB -0.289 18.545 19.000 -0.277 0.000 0.805 5 A HN 0.757 nan 8.150 nan 0.000 0.460 6 I N 0.960 121.380 120.570 -0.251 0.000 2.410 6 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 6 I C -1.376 174.680 176.117 -0.100 0.000 1.009 6 I CA -0.892 60.275 61.300 -0.221 0.000 1.111 6 I CB 1.766 39.600 38.000 -0.276 0.000 1.262 6 I HN -0.044 nan 8.210 nan 0.000 0.443 7 D N 8.156 128.525 120.400 -0.052 0.000 2.389 7 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 7 D C -2.175 174.107 176.300 -0.030 0.000 1.128 7 D CA -0.996 52.986 54.000 -0.030 0.000 0.884 7 D CB 0.845 41.638 40.800 -0.010 0.000 1.194 7 D HN 0.172 nan 8.370 nan 0.000 0.441 8 P HA 0.080 nan 4.420 nan 0.000 0.269 8 P C -0.581 176.725 177.300 0.010 0.000 1.215 8 P CA -0.348 62.750 63.100 -0.004 0.000 0.780 8 P CB 0.689 32.395 31.700 0.010 0.000 0.898 9 V N 1.555 121.486 119.914 0.028 0.000 2.417 9 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 9 V C 0.458 176.662 176.094 0.184 0.000 1.024 9 V CA -0.541 61.802 62.300 0.073 0.000 0.861 9 V CB 1.511 33.335 31.823 0.001 0.000 0.985 9 V HN 0.570 nan 8.190 nan 0.000 0.436 10 S N 3.462 119.273 115.700 0.185 0.000 2.510 10 S HA 0.165 4.634 4.470 -0.000 0.000 0.279 10 S C 0.761 175.534 174.600 0.287 0.000 1.284 10 S CA -0.345 57.973 58.200 0.195 0.000 1.059 10 S CB 0.021 63.285 63.200 0.108 0.000 0.901 10 S HN 0.627 nan 8.310 nan 0.000 0.491 11 F N 4.935 124.966 119.950 0.134 0.000 2.408 11 F HA -0.046 4.480 4.527 -0.001 0.000 0.300 11 F C 2.403 178.145 175.800 -0.095 0.000 1.090 11 F CA 1.593 59.592 58.000 -0.001 0.000 1.427 11 F CB -0.544 38.479 39.000 0.038 0.000 1.070 11 F HN 0.755 nan 8.300 nan 0.000 0.549 12 S N 0.143 115.799 115.700 -0.072 0.000 2.419 12 S HA -0.217 4.252 4.470 -0.000 0.000 0.235 12 S C 1.997 176.473 174.600 -0.205 0.000 1.019 12 S CA 1.430 59.548 58.200 -0.138 0.000 0.982 12 S CB -1.085 62.101 63.200 -0.022 0.000 0.789 12 S HN 0.521 nan 8.310 nan 0.000 0.490 13 L N -0.354 120.763 121.223 -0.177 0.000 2.275 13 L HA 0.011 4.350 4.340 -0.000 0.000 0.215 13 L C 2.469 179.160 176.870 -0.298 0.000 1.119 13 L CA 1.261 56.023 54.840 -0.129 0.000 0.790 13 L CB -0.762 41.351 42.059 0.090 0.000 0.919 13 L HN 0.338 nan 8.230 nan 0.000 0.443 14 Y N 1.089 120.822 120.300 -0.945 0.000 2.114 14 Y HA -0.359 4.191 4.550 -0.001 0.000 0.282 14 Y C 2.428 178.152 175.900 -0.293 0.000 1.165 14 Y CA 1.832 59.392 58.100 -0.901 0.000 1.148 14 Y CB -0.078 37.511 38.460 -1.452 0.000 0.972 14 Y HN 0.105 nan 8.280 nan 0.000 0.504 15 A N -0.196 122.459 122.820 -0.275 0.000 1.911 15 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 15 A C 2.137 179.649 177.584 -0.120 0.000 1.189 15 A CA 1.148 53.074 52.037 -0.184 0.000 0.639 15 A CB -0.328 18.617 19.000 -0.091 0.000 0.839 15 A HN 0.459 nan 8.150 nan 0.000 0.449 16 K N -1.169 119.170 120.400 -0.101 0.000 2.103 16 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 16 K C -0.215 176.375 176.600 -0.018 0.000 1.052 16 K CA 1.291 57.549 56.287 -0.049 0.000 0.945 16 K CB 0.162 32.639 32.500 -0.039 0.000 0.722 16 K HN 0.328 nan 8.250 nan 0.000 0.443 17 D N -0.874 119.524 120.400 -0.003 0.000 2.934 17 D HA 0.018 4.658 4.640 -0.000 0.000 0.249 17 D C -0.111 176.242 176.300 0.088 0.000 1.293 17 D CA -0.369 53.657 54.000 0.042 0.000 0.812 17 D CB -0.270 40.552 40.800 0.037 0.000 1.439 17 D HN -0.104 nan 8.370 nan 0.000 0.555 18 F N 1.395 121.315 119.950 -0.051 0.000 2.161 18 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 18 F C 1.892 177.762 175.800 0.118 0.000 1.089 18 F CA 1.835 59.831 58.000 -0.007 0.000 1.282 18 F CB -0.048 38.868 39.000 -0.139 0.000 1.010 18 F HN 0.160 nan 8.300 nan 0.000 0.485 19 T N 0.592 115.211 114.554 0.109 0.000 2.684 19 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 19 T C 2.096 176.782 174.700 -0.024 0.000 1.036 19 T CA 1.827 63.947 62.100 0.034 0.000 1.148 19 T CB -0.383 68.537 68.868 0.085 0.000 0.863 19 T HN 0.311 nan 8.240 nan 0.000 0.436 20 R N -0.287 120.223 120.500 0.017 0.000 2.075 20 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 20 R C 2.236 178.547 176.300 0.019 0.000 1.126 20 R CA 1.233 57.348 56.100 0.024 0.000 0.963 20 R CB -0.516 29.811 30.300 0.045 0.000 0.858 20 R HN 0.357 nan 8.270 nan 0.000 0.435 21 F N 1.283 121.143 119.950 -0.150 0.000 2.065 21 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 21 F C 2.141 177.817 175.800 -0.207 0.000 1.112 21 F CA 1.841 59.742 58.000 -0.164 0.000 1.212 21 F CB -0.692 38.202 39.000 -0.177 0.000 0.975 21 F HN 0.152 nan 8.300 nan 0.000 0.476 22 A N -0.563 122.031 122.820 -0.378 0.000 1.898 22 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 22 A C 2.088 179.584 177.584 -0.148 0.000 1.181 22 A CA 1.659 53.486 52.037 -0.350 0.000 0.620 22 A CB -0.940 17.863 19.000 -0.328 0.000 0.819 22 A HN 0.515 nan 8.150 nan 0.000 0.442 23 Q N 0.275 120.046 119.800 -0.048 0.000 2.050 23 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 23 Q C 1.825 177.776 176.000 -0.083 0.000 0.980 23 Q CA 2.353 58.196 55.803 0.067 0.000 0.840 23 Q CB -0.385 28.392 28.738 0.064 0.000 0.898 23 Q HN 0.751 nan 8.270 nan 0.000 0.424 24 E N -0.567 119.548 120.200 -0.142 0.000 2.072 24 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 24 E C 1.951 178.371 176.600 -0.301 0.000 0.985 24 E CA 0.985 57.285 56.400 -0.166 0.000 0.801 24 E CB -0.121 29.516 29.700 -0.106 0.000 0.750 24 E HN 0.244 nan 8.360 nan 0.000 0.452 25 L N 0.604 121.561 121.223 -0.444 0.000 2.027 25 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 25 L C 2.293 178.822 176.870 -0.569 0.000 1.074 25 L CA 1.922 56.420 54.840 -0.570 0.000 0.745 25 L CB -0.790 40.856 42.059 -0.688 0.000 0.898 25 L HN 0.123 nan 8.230 nan 0.000 0.433 26 G N -1.286 107.159 108.800 -0.592 0.000 2.440 26 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 26 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 26 G C 1.625 175.845 174.900 -1.134 0.000 1.154 26 G CA 0.806 45.228 45.100 -1.130 0.000 0.767 26 G HN 0.569 nan 8.290 nan 0.000 0.552 27 A N 0.414 122.803 122.820 -0.719 0.000 1.933 27 A HA -0.015 4.304 4.320 -0.000 0.000 0.218 27 A C 2.631 180.098 177.584 -0.194 0.000 1.175 27 A CA 2.311 54.195 52.037 -0.256 0.000 0.628 27 A CB -0.773 18.184 19.000 -0.071 0.000 0.814 27 A HN 0.417 nan 8.150 nan 0.000 0.444 28 S N -1.289 114.265 115.700 -0.244 0.000 2.356 28 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 28 S C 1.715 176.266 174.600 -0.081 0.000 1.032 28 S CA 1.530 59.641 58.200 -0.148 0.000 1.005 28 S CB -0.521 62.529 63.200 -0.251 0.000 0.867 28 S HN 0.444 nan 8.310 nan 0.000 0.449 29 F N 1.852 121.738 119.950 -0.107 0.000 2.134 29 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 29 F C 2.518 178.288 175.800 -0.049 0.000 1.097 29 F CA 1.433 59.388 58.000 -0.076 0.000 1.264 29 F CB -0.884 38.026 39.000 -0.149 0.000 1.001 29 F HN 0.353 nan 8.300 nan 0.000 0.479 30 E N -0.075 120.185 120.200 0.100 0.000 2.110 30 E HA -0.261 4.088 4.350 -0.000 0.000 0.193 30 E C 2.379 178.986 176.600 0.012 0.000 0.988 30 E CA 1.070 57.525 56.400 0.092 0.000 0.804 30 E CB 0.047 29.841 29.700 0.157 0.000 0.745 30 E HN 0.095 nan 8.360 nan 0.000 0.458 31 R N -0.753 119.691 120.500 -0.094 0.000 2.062 31 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 31 R C 1.108 177.212 176.300 -0.327 0.000 1.125 31 R CA 1.707 57.618 56.100 -0.315 0.000 0.966 31 R CB -0.292 29.650 30.300 -0.597 0.000 0.861 31 R HN 0.253 nan 8.270 nan 0.000 0.433 32 Y N -1.880 118.468 120.300 0.081 0.000 2.426 32 Y HA 0.378 4.928 4.550 -0.000 0.000 0.249 32 Y C 1.346 177.388 175.900 0.236 0.000 1.103 32 Y CA 0.078 58.252 58.100 0.123 0.000 1.256 32 Y CB 0.875 39.398 38.460 0.104 0.000 1.208 32 Y HN 0.300 nan 8.280 nan 0.000 0.519 33 G N -0.030 108.977 108.800 0.345 0.000 2.184 33 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.264 33 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.264 33 G C -0.167 174.887 174.900 0.256 0.000 0.975 33 G CA 0.277 45.548 45.100 0.285 0.000 0.642 33 G HN 0.224 nan 8.290 nan 0.000 0.536 34 F N 0.134 120.242 119.950 0.263 0.000 2.599 34 F HA 0.782 5.309 4.527 -0.001 0.000 0.311 34 F C 0.203 175.944 175.800 -0.098 0.000 1.076 34 F CA -0.162 57.929 58.000 0.153 0.000 0.937 34 F CB 2.317 41.334 39.000 0.029 0.000 1.282 34 F HN 0.466 nan 8.300 nan 0.000 0.460 35 A N 1.184 123.953 122.820 -0.085 0.000 2.539 35 A HA 0.860 5.180 4.320 -0.000 0.000 0.296 35 A C -2.010 175.520 177.584 -0.091 0.000 1.073 35 A CA -0.745 51.089 52.037 -0.339 0.000 0.700 35 A CB 1.681 20.082 19.000 -0.997 0.000 1.296 35 A HN 0.470 nan 8.150 nan 0.000 0.405 36 V N 1.614 121.477 119.914 -0.084 0.000 2.384 36 V HA 0.501 4.620 4.120 -0.000 0.000 0.287 36 V C -0.873 175.226 176.094 0.008 0.000 1.020 36 V CA -0.391 61.903 62.300 -0.010 0.000 0.850 36 V CB 1.210 33.025 31.823 -0.012 0.000 0.987 36 V HN 0.759 nan 8.190 nan 0.000 0.436 37 L N 5.990 127.254 121.223 0.068 0.000 2.298 37 L HA 0.686 5.026 4.340 -0.000 0.000 0.284 37 L C 0.446 177.403 176.870 0.144 0.000 1.013 37 L CA 0.444 55.369 54.840 0.142 0.000 0.824 37 L CB 1.681 43.853 42.059 0.190 0.000 1.221 37 L HN 0.808 nan 8.230 nan 0.000 0.418 38 S N 1.984 117.759 115.700 0.126 0.000 2.730 38 S HA 0.546 5.016 4.470 -0.000 0.000 0.284 38 S C -0.350 174.288 174.600 0.065 0.000 1.153 38 S CA -0.402 57.826 58.200 0.046 0.000 0.995 38 S CB 1.181 64.395 63.200 0.024 0.000 1.058 38 S HN 0.699 nan 8.310 nan 0.000 0.552 39 D N 0.042 120.399 120.400 -0.072 0.000 2.723 39 D HA -0.146 4.494 4.640 -0.000 0.000 0.236 39 D C -0.227 176.141 176.300 0.114 0.000 1.138 39 D CA 1.074 55.064 54.000 -0.018 0.000 0.676 39 D CB -2.181 38.661 40.800 0.069 0.000 1.069 39 D HN 0.682 nan 8.370 nan 0.000 0.430 40 Y N -0.130 120.210 120.300 0.066 0.000 2.357 40 Y HA 0.381 4.932 4.550 0.000 0.000 0.340 40 Y C 1.332 177.233 175.900 0.001 0.000 1.260 40 Y CA -0.820 57.232 58.100 -0.080 0.000 1.425 40 Y CB 0.423 38.761 38.460 -0.204 0.000 1.326 40 Y HN -0.127 nan 8.280 nan 0.000 0.580 41 D N 0.285 120.819 120.400 0.223 0.000 2.402 41 D HA 0.106 4.746 4.640 -0.000 0.000 0.216 41 D C -0.353 176.055 176.300 0.180 0.000 1.128 41 D CA -0.212 53.923 54.000 0.224 0.000 0.833 41 D CB -0.313 40.640 40.800 0.255 0.000 0.971 41 D HN 0.413 nan 8.370 nan 0.000 0.503 42 L N 1.728 123.043 121.223 0.154 0.000 2.490 42 L HA 0.095 4.435 4.340 -0.000 0.000 0.274 42 L C 0.716 177.743 176.870 0.261 0.000 1.201 42 L CA 0.264 55.172 54.840 0.113 0.000 0.869 42 L CB 0.302 42.255 42.059 -0.177 0.000 1.123 42 L HN -0.031 nan 8.230 nan 0.000 0.484 43 D N 2.202 122.791 120.400 0.314 0.000 2.363 43 D HA -0.058 4.582 4.640 -0.000 0.000 0.263 43 D C 0.838 177.187 176.300 0.080 0.000 1.258 43 D CA 0.076 54.163 54.000 0.145 0.000 0.907 43 D CB 1.068 41.884 40.800 0.026 0.000 1.107 43 D HN 0.522 nan 8.370 nan 0.000 0.495 44 Q N 3.989 123.849 119.800 0.101 0.000 2.124 44 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 44 Q C 1.770 177.761 176.000 -0.014 0.000 0.977 44 Q CA 1.926 57.786 55.803 0.094 0.000 0.850 44 Q CB -0.199 28.609 28.738 0.117 0.000 0.901 44 Q HN 0.601 nan 8.270 nan 0.000 0.429 45 A N 0.330 123.108 122.820 -0.070 0.000 1.972 45 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 45 A C 1.993 179.443 177.584 -0.224 0.000 1.169 45 A CA 1.524 53.489 52.037 -0.120 0.000 0.635 45 A CB -0.388 18.543 19.000 -0.114 0.000 0.810 45 A HN 0.394 nan 8.150 nan 0.000 0.446 46 R N -0.774 119.478 120.500 -0.414 0.000 2.119 46 R HA 0.124 4.464 4.340 -0.000 0.000 0.222 46 R C 1.922 177.939 176.300 -0.471 0.000 1.088 46 R CA 1.085 56.726 56.100 -0.766 0.000 0.984 46 R CB -0.410 28.799 30.300 -1.817 0.000 0.884 46 R HN 0.530 nan 8.270 nan 0.000 0.447 47 I N 1.467 121.940 120.570 -0.161 0.000 2.163 47 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 47 I C 1.530 177.649 176.117 0.004 0.000 1.085 47 I CA 1.432 62.787 61.300 0.093 0.000 1.347 47 I CB -0.282 37.787 38.000 0.115 0.000 1.044 47 I HN 0.079 nan 8.210 nan 0.000 0.408 48 D N 0.908 121.286 120.400 -0.038 0.000 2.144 48 D HA -0.126 4.513 4.640 -0.000 0.000 0.200 48 D C 2.240 178.498 176.300 -0.070 0.000 0.978 48 D CA 1.444 55.420 54.000 -0.040 0.000 0.833 48 D CB -0.244 40.535 40.800 -0.036 0.000 0.961 48 D HN 0.354 nan 8.370 nan 0.000 0.470 49 A N 1.083 123.838 122.820 -0.107 0.000 1.902 49 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 49 A C 2.320 179.844 177.584 -0.100 0.000 1.181 49 A CA 2.273 54.244 52.037 -0.110 0.000 0.623 49 A CB -0.755 18.158 19.000 -0.145 0.000 0.818 49 A HN 0.239 nan 8.150 nan 0.000 0.443 50 A N -0.624 122.146 122.820 -0.083 0.000 1.902 50 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 50 A C 2.237 179.757 177.584 -0.107 0.000 1.181 50 A CA 1.828 53.810 52.037 -0.092 0.000 0.623 50 A CB -0.949 18.056 19.000 0.007 0.000 0.818 50 A HN 0.405 nan 8.150 nan 0.000 0.443 51 V N 0.665 120.544 119.914 -0.059 0.000 2.343 51 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 51 V C 2.151 178.174 176.094 -0.119 0.000 1.051 51 V CA 2.241 64.503 62.300 -0.062 0.000 1.036 51 V CB -0.826 30.979 31.823 -0.031 0.000 0.654 51 V HN 0.494 nan 8.190 nan 0.000 0.451 52 D N -0.011 120.325 120.400 -0.107 0.000 2.149 52 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 52 D C 2.443 178.691 176.300 -0.087 0.000 0.990 52 D CA 1.658 55.595 54.000 -0.106 0.000 0.839 52 D CB -0.200 40.552 40.800 -0.080 0.000 0.948 52 D HN 0.364 nan 8.370 nan 0.000 0.460 53 S N 0.198 115.842 115.700 -0.093 0.000 2.383 53 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 53 S C 2.066 176.663 174.600 -0.006 0.000 1.026 53 S CA 1.004 59.170 58.200 -0.058 0.000 0.981 53 S CB -0.109 62.989 63.200 -0.171 0.000 0.818 53 S HN 0.362 nan 8.310 nan 0.000 0.472 54 A N 1.811 124.576 122.820 -0.092 0.000 1.877 54 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 54 A C 2.032 179.679 177.584 0.105 0.000 1.186 54 A CA 1.574 53.620 52.037 0.014 0.000 0.620 54 A CB -0.461 18.599 19.000 0.100 0.000 0.822 54 A HN 0.462 nan 8.150 nan 0.000 0.443 55 K N -0.320 120.045 120.400 -0.059 0.000 2.057 55 K HA -0.065 4.254 4.320 -0.000 0.000 0.207 55 K C 2.315 178.919 176.600 0.007 0.000 1.049 55 K CA 1.159 57.361 56.287 -0.142 0.000 0.931 55 K CB -0.350 31.916 32.500 -0.390 0.000 0.714 55 K HN 0.441 nan 8.250 nan 0.000 0.440 56 A N 1.199 124.016 122.820 -0.006 0.000 1.902 56 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 56 A C 2.008 179.586 177.584 -0.011 0.000 1.181 56 A CA 1.214 53.252 52.037 0.002 0.000 0.623 56 A CB -0.693 18.311 19.000 0.007 0.000 0.818 56 A HN 0.367 nan 8.150 nan 0.000 0.443 57 F N -0.124 119.751 119.950 -0.125 0.000 2.069 57 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 57 F C 1.793 177.475 175.800 -0.196 0.000 1.113 57 F CA 1.740 59.575 58.000 -0.275 0.000 1.214 57 F CB -0.489 38.200 39.000 -0.519 0.000 0.978 57 F HN 0.195 nan 8.300 nan 0.000 0.474 58 F N 0.622 120.534 119.950 -0.063 0.000 2.365 58 F HA 0.010 4.537 4.527 -0.001 0.000 0.300 58 F C 2.486 178.205 175.800 -0.135 0.000 1.090 58 F CA 0.848 58.784 58.000 -0.106 0.000 1.408 58 F CB -1.444 37.615 39.000 0.098 0.000 1.060 58 F HN 0.096 nan 8.300 nan 0.000 0.534 59 A N -0.080 122.760 122.820 0.033 0.000 2.167 59 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 59 A C 1.204 178.756 177.584 -0.054 0.000 1.151 59 A CA 0.106 52.154 52.037 0.019 0.000 0.735 59 A CB -0.849 18.164 19.000 0.021 0.000 0.802 59 A HN 0.202 nan 8.150 nan 0.000 0.467 60 L N 0.324 121.438 121.223 -0.181 0.000 2.482 60 L HA 0.153 4.492 4.340 -0.000 0.000 0.273 60 L C -2.107 174.682 176.870 -0.136 0.000 1.228 60 L CA -1.767 52.958 54.840 -0.192 0.000 0.827 60 L CB -0.101 41.764 42.059 -0.324 0.000 1.099 60 L HN 0.044 nan 8.230 nan 0.000 0.494 61 P HA -0.067 nan 4.420 nan 0.000 0.267 61 P C 0.818 178.085 177.300 -0.055 0.000 1.200 61 P CA -0.226 62.850 63.100 -0.039 0.000 0.772 61 P CB 0.519 32.204 31.700 -0.025 0.000 0.855 62 V N 0.441 120.362 119.914 0.011 0.000 2.332 62 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 62 V C 1.703 177.805 176.094 0.014 0.000 1.055 62 V CA 1.744 64.071 62.300 0.045 0.000 1.038 62 V CB -1.245 30.664 31.823 0.143 0.000 0.651 62 V HN 0.353 nan 8.190 nan 0.000 0.450 63 E N 0.841 121.048 120.200 0.012 0.000 2.150 63 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 63 E C 2.346 178.923 176.600 -0.038 0.000 0.985 63 E CA 1.842 58.243 56.400 0.002 0.000 0.814 63 E CB -0.738 28.965 29.700 0.004 0.000 0.752 63 E HN 0.758 nan 8.360 nan 0.000 0.466 64 T N 1.351 115.871 114.554 -0.056 0.000 2.777 64 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 64 T C 1.829 176.494 174.700 -0.060 0.000 1.040 64 T CA 1.101 63.164 62.100 -0.062 0.000 1.141 64 T CB -0.013 68.823 68.868 -0.053 0.000 0.868 64 T HN 0.154 nan 8.240 nan 0.000 0.444 65 K N 1.008 121.305 120.400 -0.172 0.000 2.097 65 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 65 K C 2.239 178.792 176.600 -0.078 0.000 1.050 65 K CA 0.938 57.053 56.287 -0.286 0.000 0.938 65 K CB -0.056 31.861 32.500 -0.972 0.000 0.718 65 K HN 0.239 nan 8.250 nan 0.000 0.442 66 K N 1.037 121.430 120.400 -0.011 0.000 2.439 66 K HA -0.094 4.226 4.320 -0.000 0.000 0.197 66 K C 1.861 178.470 176.600 0.016 0.000 1.041 66 K CA 0.642 57.025 56.287 0.159 0.000 0.970 66 K CB 0.103 32.693 32.500 0.149 0.000 0.773 66 K HN 0.212 nan 8.250 nan 0.000 0.479 67 Q N -0.488 119.199 119.800 -0.188 0.000 2.248 67 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 67 Q C 0.572 176.288 176.000 -0.472 0.000 0.984 67 Q CA 1.456 56.999 55.803 -0.432 0.000 0.875 67 Q CB -0.037 28.230 28.738 -0.784 0.000 0.910 67 Q HN 0.455 nan 8.270 nan 0.000 0.433 68 Y N -0.981 119.413 120.300 0.157 0.000 2.524 68 Y HA 0.399 4.949 4.550 -0.000 0.000 0.266 68 Y C 0.578 176.523 175.900 0.075 0.000 1.180 68 Y CA -0.465 57.709 58.100 0.123 0.000 1.244 68 Y CB 0.108 38.722 38.460 0.258 0.000 1.125 68 Y HN -0.031 nan 8.280 nan 0.000 0.524 69 A N -0.198 122.745 122.820 0.205 0.000 2.271 69 A HA 0.607 4.926 4.320 -0.000 0.000 0.288 69 A C 1.486 179.088 177.584 0.030 0.000 1.094 69 A CA 0.146 52.268 52.037 0.140 0.000 0.828 69 A CB -0.218 18.894 19.000 0.187 0.000 1.091 69 A HN 0.802 nan 8.150 nan 0.000 0.493 70 G N -0.796 107.995 108.800 -0.014 0.000 2.143 70 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.248 70 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.248 70 G C 0.144 175.016 174.900 -0.048 0.000 0.991 70 G CA 0.081 45.162 45.100 -0.032 0.000 0.689 70 G HN 1.283 nan 8.290 nan 0.000 0.522 71 V N 0.818 120.690 119.914 -0.070 0.000 2.715 71 V HA 0.220 4.340 4.120 -0.000 0.000 0.299 71 V C 1.374 177.417 176.094 -0.085 0.000 1.054 71 V CA 0.138 62.389 62.300 -0.082 0.000 1.077 71 V CB 1.464 33.216 31.823 -0.119 0.000 0.972 71 V HN 0.503 nan 8.190 nan 0.000 0.484 72 K N 2.998 123.356 120.400 -0.070 0.000 2.511 72 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 72 K C 1.212 177.761 176.600 -0.085 0.000 1.008 72 K CA 1.055 57.303 56.287 -0.066 0.000 1.050 72 K CB -0.130 32.341 32.500 -0.048 0.000 0.889 72 K HN 1.072 nan 8.250 nan 0.000 0.484 73 G N 2.612 111.360 108.800 -0.087 0.000 2.258 73 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.233 73 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.233 73 G C 0.756 175.572 174.900 -0.140 0.000 1.006 73 G CA 0.183 45.220 45.100 -0.105 0.000 0.620 73 G HN 1.557 nan 8.290 nan 0.000 0.511 74 G N -0.384 108.329 108.800 -0.145 0.000 2.179 74 G HA2 0.164 4.124 3.960 -0.000 0.000 0.257 74 G HA3 0.164 4.124 3.960 -0.000 0.000 0.257 74 G C 0.877 175.640 174.900 -0.228 0.000 1.010 74 G CA 1.422 46.418 45.100 -0.174 0.000 0.736 74 G HN 2.329 nan 8.290 nan 0.000 0.513 75 A N -0.806 121.873 122.820 -0.236 0.000 2.605 75 A HA 0.648 4.967 4.320 -0.000 0.000 0.292 75 A C 0.725 178.168 177.584 -0.235 0.000 1.055 75 A CA 0.015 51.863 52.037 -0.315 0.000 0.969 75 A CB 0.635 19.438 19.000 -0.328 0.000 1.236 75 A HN 0.257 nan 8.150 nan 0.000 0.534 76 R N -0.384 119.976 120.500 -0.234 0.000 2.564 76 R HA 0.621 4.961 4.340 -0.000 0.000 0.284 76 R C 0.409 176.418 176.300 -0.486 0.000 1.031 76 R CA 0.292 56.197 56.100 -0.325 0.000 0.904 76 R CB 1.095 31.224 30.300 -0.284 0.000 1.199 76 R HN 1.079 nan 8.270 nan 0.000 0.443 77 G N 1.850 110.076 108.800 -0.958 0.000 2.527 77 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.227 77 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.227 77 G C -1.429 172.872 174.900 -0.998 0.000 1.291 77 G CA -0.199 44.027 45.100 -1.457 0.000 0.904 77 G HN 0.509 nan 8.290 nan 0.000 0.577 78 Y N 0.833 120.813 120.300 -0.535 0.000 2.323 78 Y HA 0.735 5.285 4.550 -0.001 0.000 0.331 78 Y C 0.496 176.419 175.900 0.037 0.000 1.092 78 Y CA -1.158 56.935 58.100 -0.013 0.000 1.150 78 Y CB 0.736 39.423 38.460 0.378 0.000 1.200 78 Y HN 0.534 nan 8.280 nan 0.000 0.472 79 I N 9.169 129.426 120.570 -0.522 0.000 2.389 79 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 79 I C -2.290 173.313 176.117 -0.856 0.000 0.999 79 I CA -2.227 58.776 61.300 -0.494 0.000 1.129 79 I CB 1.870 39.729 38.000 -0.235 0.000 1.288 79 I HN 0.487 nan 8.210 nan 0.000 0.444 80 P HA 0.184 nan 4.420 nan 0.000 0.277 80 P C -0.527 176.603 177.300 -0.282 0.000 1.271 80 P CA -0.374 62.433 63.100 -0.487 0.000 0.795 80 P CB 0.498 32.168 31.700 -0.049 0.000 1.101 81 F N -0.253 119.715 119.950 0.031 0.000 2.629 81 F HA 0.378 4.904 4.527 -0.001 0.000 0.369 81 F C 1.691 177.502 175.800 0.019 0.000 1.125 81 F CA 1.514 59.525 58.000 0.019 0.000 1.330 81 F CB -0.635 38.383 39.000 0.029 0.000 1.071 81 F HN 0.424 nan 8.300 nan 0.000 0.595 82 G N 0.671 109.595 108.800 0.206 0.000 2.827 82 G HA2 0.655 4.615 3.960 -0.000 0.000 0.296 82 G HA3 0.655 4.615 3.960 -0.000 0.000 0.296 82 G C -2.048 172.900 174.900 0.081 0.000 1.362 82 G CA -0.796 44.368 45.100 0.107 0.000 0.809 82 G HN 0.498 nan 8.290 nan 0.000 0.522 83 V N 0.162 120.097 119.914 0.034 0.000 2.656 83 V HA 0.561 4.680 4.120 -0.000 0.000 0.307 83 V C -0.755 175.336 176.094 -0.004 0.000 1.051 83 V CA -0.743 61.557 62.300 0.000 0.000 0.893 83 V CB 1.731 33.535 31.823 -0.032 0.000 0.999 83 V HN 0.789 nan 8.190 nan 0.000 0.426 84 E N 2.092 122.287 120.200 -0.008 0.000 2.115 84 E HA 0.266 4.616 4.350 -0.000 0.000 0.282 84 E C 0.845 177.433 176.600 -0.020 0.000 0.987 84 E CA 0.129 56.526 56.400 -0.006 0.000 0.797 84 E CB 1.590 31.296 29.700 0.009 0.000 1.086 84 E HN 0.707 nan 8.360 nan 0.000 0.397 85 T N 2.449 116.992 114.554 -0.018 0.000 2.951 85 T HA 0.151 4.500 4.350 -0.000 0.000 0.268 85 T C 0.717 175.409 174.700 -0.013 0.000 1.073 85 T CA 0.714 62.802 62.100 -0.020 0.000 1.134 85 T CB -0.251 68.606 68.868 -0.017 0.000 0.884 85 T HN 0.554 nan 8.240 nan 0.000 0.479 86 A N 2.344 125.159 122.820 -0.007 0.000 2.498 86 A HA 0.355 4.674 4.320 -0.000 0.000 0.239 86 A C 0.436 178.020 177.584 0.000 0.000 1.068 86 A CA -0.255 51.781 52.037 -0.002 0.000 0.766 86 A CB 0.213 19.215 19.000 0.003 0.000 1.003 86 A HN 0.367 nan 8.150 nan 0.000 0.497 87 K N 0.630 121.031 120.400 0.002 0.000 2.414 87 K HA 0.292 4.612 4.320 -0.000 0.000 0.272 87 K C 1.303 177.908 176.600 0.008 0.000 0.993 87 K CA 1.193 57.483 56.287 0.005 0.000 0.964 87 K CB 0.445 32.948 32.500 0.005 0.000 0.925 87 K HN 1.626 nan 8.250 nan 0.000 0.487 88 G N 0.472 109.278 108.800 0.009 0.000 2.199 88 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.254 88 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.254 88 G C 0.313 175.220 174.900 0.012 0.000 0.982 88 G CA 0.299 45.406 45.100 0.010 0.000 0.632 88 G HN 0.864 nan 8.290 nan 0.000 0.529 89 A N 0.331 123.158 122.820 0.011 0.000 2.371 89 A HA 0.533 4.853 4.320 -0.000 0.000 0.257 89 A C 0.415 178.009 177.584 0.018 0.000 1.089 89 A CA 0.051 52.096 52.037 0.014 0.000 0.794 89 A CB 0.327 19.332 19.000 0.007 0.000 1.029 89 A HN 0.306 nan 8.150 nan 0.000 0.488 90 D N -0.077 120.341 120.400 0.029 0.000 2.423 90 D HA -0.007 4.632 4.640 -0.000 0.000 0.238 90 D C 1.073 177.390 176.300 0.029 0.000 1.142 90 D CA 0.551 54.579 54.000 0.046 0.000 0.884 90 D CB 0.568 41.411 40.800 0.072 0.000 1.199 90 D HN 0.790 nan 8.370 nan 0.000 0.438 91 H N 1.632 120.634 119.070 -0.114 0.000 2.352 91 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 91 H C -0.226 174.910 175.328 -0.319 0.000 1.097 91 H CA 1.698 57.582 56.048 -0.273 0.000 1.311 91 H CB 0.133 29.626 29.762 -0.449 0.000 1.377 91 H HN 0.348 nan 8.280 nan 0.000 0.504 92 Y N -0.335 120.007 120.300 0.070 0.000 2.335 92 Y HA 0.321 4.871 4.550 -0.000 0.000 0.338 92 Y C -0.533 175.378 175.900 0.019 0.000 0.977 92 Y CA -1.251 56.850 58.100 0.003 0.000 1.114 92 Y CB 1.471 39.946 38.460 0.026 0.000 1.182 92 Y HN 0.120 nan 8.280 nan 0.000 0.463 93 D N 3.580 124.081 120.400 0.169 0.000 2.517 93 D HA 0.268 4.907 4.640 -0.000 0.000 0.263 93 D C -1.679 174.709 176.300 0.146 0.000 1.233 93 D CA -0.152 53.943 54.000 0.158 0.000 0.849 93 D CB 0.176 41.053 40.800 0.127 0.000 1.261 93 D HN 0.491 nan 8.370 nan 0.000 0.516 94 L N 3.949 125.248 121.223 0.125 0.000 2.255 94 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 94 L C 0.257 177.164 176.870 0.061 0.000 1.046 94 L CA -0.331 54.562 54.840 0.089 0.000 0.816 94 L CB 0.527 42.472 42.059 -0.190 0.000 1.197 94 L HN 0.246 nan 8.230 nan 0.000 0.427 95 K N 3.332 123.768 120.400 0.059 0.000 2.527 95 K HA 0.614 4.933 4.320 -0.000 0.000 0.260 95 K C -1.516 174.786 176.600 -0.496 0.000 0.937 95 K CA -0.903 55.095 56.287 -0.482 0.000 0.826 95 K CB 2.767 34.540 32.500 -1.211 0.000 1.359 95 K HN 0.528 nan 8.250 nan 0.000 0.434 96 E N 1.758 121.499 120.200 -0.764 0.000 2.312 96 E HA 0.604 4.954 4.350 -0.000 0.000 0.267 96 E C -1.408 174.920 176.600 -0.453 0.000 0.894 96 E CA -0.948 55.074 56.400 -0.631 0.000 0.773 96 E CB 1.473 30.749 29.700 -0.707 0.000 1.241 96 E HN 0.368 nan 8.360 nan 0.000 0.432 97 F N 0.826 120.741 119.950 -0.060 0.000 2.577 97 F HA 0.481 5.008 4.527 -0.000 0.000 0.318 97 F C -0.772 175.222 175.800 0.323 0.000 1.065 97 F CA -0.785 57.252 58.000 0.062 0.000 0.929 97 F CB 1.855 40.707 39.000 -0.247 0.000 1.237 97 F HN 0.463 nan 8.300 nan 0.000 0.468 98 W N 3.285 124.771 121.300 0.310 0.000 2.739 98 W HA 0.486 5.146 4.660 0.000 0.000 0.331 98 W C -1.521 174.918 176.519 -0.133 0.000 1.049 98 W CA -0.508 56.867 57.345 0.050 0.000 1.234 98 W CB 1.585 31.005 29.460 -0.066 0.000 1.404 98 W HN 0.673 nan 8.180 nan 0.000 0.477 102 R N 0.270 120.742 120.500 -0.047 0.000 2.438 102 R HA 0.340 4.680 4.340 -0.000 0.000 0.287 102 R C -1.053 175.178 176.300 -0.116 0.000 1.077 102 R CA -0.389 55.643 56.100 -0.113 0.000 1.034 102 R CB 0.421 30.757 30.300 0.059 0.000 0.993 102 R HN 0.317 nan 8.270 nan 0.000 0.459 103 D N 4.984 125.315 120.400 -0.115 0.000 2.336 103 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 103 D C -0.246 176.034 176.300 -0.033 0.000 1.213 103 D CA 0.066 54.052 54.000 -0.022 0.000 0.870 103 D CB 0.679 41.502 40.800 0.039 0.000 1.076 103 D HN 0.363 nan 8.370 nan 0.000 0.483 104 L N 4.534 125.729 121.223 -0.047 0.000 2.357 104 L HA 0.390 4.730 4.340 -0.000 0.000 0.273 104 L C -1.674 175.200 176.870 0.008 0.000 1.080 104 L CA -1.730 53.061 54.840 -0.082 0.000 0.803 104 L CB 0.980 42.939 42.059 -0.166 0.000 1.174 104 L HN 0.170 nan 8.230 nan 0.000 0.443 105 P HA 0.161 nan 4.420 nan 0.000 0.270 105 P C -2.636 174.712 177.300 0.079 0.000 1.223 105 P CA -1.293 61.850 63.100 0.071 0.000 0.785 105 P CB -0.404 31.348 31.700 0.087 0.000 0.923 106 P HA 0.023 nan 4.420 nan 0.000 0.264 106 P C 1.093 178.421 177.300 0.047 0.000 1.183 106 P CA 1.424 64.553 63.100 0.048 0.000 0.763 106 P CB -0.231 31.489 31.700 0.034 0.000 0.807 107 G N 1.137 109.965 108.800 0.047 0.000 2.179 107 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 107 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 107 G C 0.427 175.342 174.900 0.025 0.000 0.977 107 G CA -0.115 45.002 45.100 0.029 0.000 0.641 107 G HN 0.779 nan 8.290 nan 0.000 0.533 108 H N 1.834 120.884 119.070 -0.033 0.000 3.064 108 H HA 0.109 4.665 4.556 -0.000 0.000 0.329 108 H C 2.219 177.514 175.328 -0.054 0.000 1.020 108 H CA 0.945 56.948 56.048 -0.075 0.000 1.402 108 H CB 0.542 30.252 29.762 -0.087 0.000 1.379 108 H HN 0.591 nan 8.280 nan 0.000 0.594 109 R N 3.391 123.772 120.500 -0.198 0.000 2.159 109 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 109 R C 0.992 177.503 176.300 0.351 0.000 1.131 109 R CA 1.373 57.490 56.100 0.028 0.000 0.982 109 R CB -0.243 30.010 30.300 -0.077 0.000 0.868 109 R HN 0.283 nan 8.270 nan 0.000 0.453 110 F N 1.634 121.827 119.950 0.406 0.000 2.748 110 F HA 0.197 4.724 4.527 -0.001 0.000 0.299 110 F C 2.040 177.751 175.800 -0.149 0.000 1.154 110 F CA -0.185 57.873 58.000 0.096 0.000 1.446 110 F CB -0.475 38.507 39.000 -0.030 0.000 1.112 110 F HN -0.053 nan 8.300 nan 0.000 0.584 111 R N 0.206 120.805 120.500 0.165 0.000 2.200 111 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 111 R C 2.281 178.602 176.300 0.036 0.000 1.127 111 R CA 0.929 57.059 56.100 0.049 0.000 0.989 111 R CB -0.467 29.874 30.300 0.068 0.000 0.869 111 R HN 0.209 nan 8.270 nan 0.000 0.459 112 A N 1.400 124.283 122.820 0.106 0.000 2.070 112 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 112 A C 0.864 178.535 177.584 0.145 0.000 1.159 112 A CA 1.108 53.222 52.037 0.129 0.000 0.656 112 A CB -0.443 18.663 19.000 0.178 0.000 0.800 112 A HN 0.454 nan 8.150 nan 0.000 0.453 116 D N 1.728 122.084 120.400 -0.073 0.000 2.423 116 D HA 0.178 4.818 4.640 -0.000 0.000 0.238 116 D C 0.204 176.427 176.300 -0.128 0.000 1.142 116 D CA 0.398 54.361 54.000 -0.063 0.000 0.884 116 D CB 0.476 41.264 40.800 -0.020 0.000 1.199 116 D HN 0.440 nan 8.370 nan 0.000 0.438 117 N N -0.023 118.578 118.700 -0.164 0.000 2.453 117 N HA 0.140 4.880 4.740 -0.000 0.000 0.253 117 N C -0.130 175.120 175.510 -0.432 0.000 1.252 117 N CA -0.162 52.654 53.050 -0.390 0.000 0.917 117 N CB 0.946 39.079 38.487 -0.591 0.000 1.117 117 N HN 0.196 nan 8.380 nan 0.000 0.442 118 V N -1.446 118.136 119.914 -0.553 0.000 2.994 118 V HA 0.785 4.904 4.120 -0.000 0.000 0.318 118 V C -1.069 174.678 176.094 -0.578 0.000 1.085 118 V CA -0.909 61.178 62.300 -0.355 0.000 0.998 118 V CB 1.523 33.313 31.823 -0.055 0.000 1.063 118 V HN 0.626 nan 8.190 nan 0.000 0.447 119 W N 0.300 121.648 121.300 0.080 0.000 3.138 119 W HA 0.655 5.314 4.660 -0.000 0.000 0.331 119 W C -2.723 173.464 176.519 -0.554 0.000 1.166 119 W CA -1.735 55.510 57.345 -0.167 0.000 1.212 119 W CB 2.138 31.563 29.460 -0.057 0.000 1.399 119 W HN 0.427 nan 8.180 nan 0.000 0.514 120 P HA 0.201 nan 4.420 nan 0.000 0.284 120 P C 0.333 177.489 177.300 -0.239 0.000 1.343 120 P CA 0.088 62.681 63.100 -0.844 0.000 0.826 120 P CB 0.996 32.064 31.700 -1.053 0.000 0.956 121 A N 4.135 126.973 122.820 0.030 0.000 2.024 121 A HA -0.210 4.109 4.320 -0.000 0.000 0.220 121 A C 1.793 179.399 177.584 0.038 0.000 1.164 121 A CA 1.585 53.665 52.037 0.072 0.000 0.643 121 A CB -0.745 18.340 19.000 0.142 0.000 0.806 121 A HN 0.423 nan 8.150 nan 0.000 0.451 122 E N -0.506 119.723 120.200 0.048 0.000 2.347 122 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 122 E C 0.012 176.610 176.600 -0.003 0.000 1.008 122 E CA 0.475 56.891 56.400 0.027 0.000 0.852 122 E CB 0.069 29.794 29.700 0.041 0.000 0.783 122 E HN 0.489 nan 8.360 nan 0.000 0.505 123 I N 1.323 121.877 120.570 -0.027 0.000 2.503 123 I HA 0.170 4.340 4.170 -0.000 0.000 0.277 123 I C -1.984 174.142 176.117 0.015 0.000 1.078 123 I CA -2.380 58.919 61.300 -0.001 0.000 1.184 123 I CB 0.747 38.764 38.000 0.028 0.000 1.353 123 I HN -0.179 nan 8.210 nan 0.000 0.490 124 P HA -0.094 nan 4.420 nan 0.000 0.218 124 P C 1.476 178.774 177.300 -0.002 0.000 1.148 124 P CA 1.150 64.246 63.100 -0.007 0.000 0.822 124 P CB 0.542 32.230 31.700 -0.020 0.000 0.784 125 A N -2.191 120.636 122.820 0.011 0.000 2.208 125 A HA -0.047 4.273 4.320 -0.000 0.000 0.209 125 A C 1.808 179.430 177.584 0.064 0.000 1.161 125 A CA 0.204 52.246 52.037 0.009 0.000 0.782 125 A CB -1.550 17.440 19.000 -0.018 0.000 0.816 125 A HN 0.091 nan 8.150 nan 0.000 0.477 126 F N 1.126 121.022 119.950 -0.091 0.000 2.075 126 F HA -0.156 4.370 4.527 -0.000 0.000 0.297 126 F C 2.153 177.896 175.800 -0.095 0.000 1.113 126 F CA 2.231 60.166 58.000 -0.108 0.000 1.218 126 F CB -0.188 38.700 39.000 -0.186 0.000 0.984 126 F HN 0.227 nan 8.300 nan 0.000 0.472 127 K N -0.665 119.821 120.400 0.143 0.000 2.020 127 K HA -0.313 4.007 4.320 -0.000 0.000 0.212 127 K C 2.521 178.967 176.600 -0.256 0.000 1.050 127 K CA 1.932 58.006 56.287 -0.356 0.000 0.929 127 K CB -0.799 31.142 32.500 -0.931 0.000 0.714 127 K HN 0.482 nan 8.250 nan 0.000 0.443 128 H N 0.576 119.521 119.070 -0.207 0.000 2.290 128 H HA -0.138 4.418 4.556 -0.001 0.000 0.298 128 H C 1.315 176.614 175.328 -0.048 0.000 1.087 128 H CA 2.211 58.185 56.048 -0.122 0.000 1.291 128 H CB 0.032 29.732 29.762 -0.103 0.000 1.369 128 H HN 0.342 nan 8.280 nan 0.000 0.492 129 D N 0.054 120.463 120.400 0.015 0.000 2.123 129 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 129 D C 2.538 178.811 176.300 -0.046 0.000 0.976 129 D CA 0.861 54.846 54.000 -0.024 0.000 0.831 129 D CB -0.233 40.543 40.800 -0.040 0.000 0.974 129 D HN 0.234 nan 8.370 nan 0.000 0.469 130 V N 0.684 120.497 119.914 -0.168 0.000 2.453 130 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 130 V C 2.400 178.538 176.094 0.073 0.000 1.048 130 V CA 1.339 63.548 62.300 -0.152 0.000 1.049 130 V CB -0.393 31.113 31.823 -0.527 0.000 0.672 130 V HN 0.116 nan 8.190 nan 0.000 0.457 131 S N -1.138 114.599 115.700 0.062 0.000 2.382 131 S HA -0.252 4.218 4.470 -0.000 0.000 0.228 131 S C 1.502 176.136 174.600 0.056 0.000 1.027 131 S CA 1.717 59.968 58.200 0.084 0.000 0.991 131 S CB -0.462 62.721 63.200 -0.029 0.000 0.823 131 S HN 0.799 nan 8.310 nan 0.000 0.469 132 W N 2.040 123.230 121.300 -0.182 0.000 2.338 132 W HA -0.137 4.523 4.660 -0.000 0.000 0.304 132 W C 1.834 178.286 176.519 -0.111 0.000 1.212 132 W CA 0.959 58.193 57.345 -0.186 0.000 1.264 132 W CB -0.470 28.825 29.460 -0.276 0.000 1.142 132 W HN 0.242 nan 8.180 nan 0.000 0.512 133 L N 0.119 121.415 121.223 0.121 0.000 2.046 133 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 133 L C 2.418 179.152 176.870 -0.227 0.000 1.077 133 L CA 2.186 56.981 54.840 -0.075 0.000 0.747 133 L CB -1.725 40.408 42.059 0.125 0.000 0.896 133 L HN 0.255 nan 8.230 nan 0.000 0.432 134 Y N 0.704 120.919 120.300 -0.143 0.000 2.081 134 Y HA -0.338 4.212 4.550 -0.001 0.000 0.280 134 Y C 2.306 177.987 175.900 -0.364 0.000 1.163 134 Y CA 2.510 60.557 58.100 -0.089 0.000 1.135 134 Y CB -0.579 37.965 38.460 0.140 0.000 0.970 134 Y HN 0.415 nan 8.280 nan 0.000 0.498 135 N N -1.163 117.509 118.700 -0.046 0.000 2.270 135 N HA -0.145 4.594 4.740 -0.000 0.000 0.181 135 N C 2.011 177.227 175.510 -0.490 0.000 1.016 135 N CA 0.915 53.853 53.050 -0.186 0.000 0.870 135 N CB -0.250 38.162 38.487 -0.125 0.000 0.979 135 N HN 0.274 nan 8.380 nan 0.000 0.431 136 S N 0.625 115.868 115.700 -0.762 0.000 2.368 136 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 136 S C 1.749 175.923 174.600 -0.711 0.000 1.029 136 S CA 0.782 58.457 58.200 -0.874 0.000 0.988 136 S CB -0.177 62.153 63.200 -1.450 0.000 0.838 136 S HN 0.208 nan 8.310 nan 0.000 0.462 137 L N 0.925 121.665 121.223 -0.805 0.000 2.109 137 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 137 L C 2.449 178.713 176.870 -1.010 0.000 1.086 137 L CA 1.419 55.736 54.840 -0.871 0.000 0.760 137 L CB -0.572 40.936 42.059 -0.918 0.000 0.910 137 L HN 0.323 nan 8.230 nan 0.000 0.437 138 D N 0.171 119.845 120.400 -1.210 0.000 2.117 138 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 138 D C 1.367 177.464 176.300 -0.337 0.000 0.987 138 D CA 0.988 54.572 54.000 -0.692 0.000 0.829 138 D CB -0.083 40.488 40.800 -0.383 0.000 0.961 138 D HN 0.196 nan 8.370 nan 0.000 0.460 142 G N 1.269 110.055 108.800 -0.024 0.000 2.418 142 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 142 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 142 G C 1.614 176.597 174.900 0.138 0.000 1.158 142 G CA 1.551 46.686 45.100 0.058 0.000 0.771 142 G HN 0.471 nan 8.290 nan 0.000 0.545 143 K N -0.055 120.410 120.400 0.108 0.000 2.057 143 K HA 0.030 4.349 4.320 -0.000 0.000 0.206 143 K C 2.550 179.396 176.600 0.409 0.000 1.050 143 K CA 0.865 57.283 56.287 0.218 0.000 0.935 143 K CB -0.261 32.181 32.500 -0.097 0.000 0.715 143 K HN 0.188 nan 8.250 nan 0.000 0.439 144 V N 2.001 122.079 119.914 0.274 0.000 2.332 144 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 144 V C 2.186 178.411 176.094 0.219 0.000 1.055 144 V CA 1.609 64.086 62.300 0.295 0.000 1.038 144 V CB -0.422 31.503 31.823 0.171 0.000 0.651 144 V HN 0.280 nan 8.190 nan 0.000 0.450 145 L N -0.414 120.875 121.223 0.110 0.000 2.131 145 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 145 L C 2.548 179.646 176.870 0.379 0.000 1.092 145 L CA 1.552 56.409 54.840 0.028 0.000 0.759 145 L CB -0.599 41.358 42.059 -0.170 0.000 0.903 145 L HN 0.408 nan 8.230 nan 0.000 0.435 146 E N 0.109 120.588 120.200 0.465 0.000 2.085 146 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 146 E C 2.327 179.338 176.600 0.684 0.000 0.994 146 E CA 1.235 57.985 56.400 0.582 0.000 0.801 146 E CB -0.204 29.853 29.700 0.596 0.000 0.743 146 E HN 0.527 nan 8.360 nan 0.000 0.453 147 A N 1.153 124.352 122.820 0.631 0.000 1.902 147 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 147 A C 2.188 179.918 177.584 0.244 0.000 1.181 147 A CA 1.117 53.344 52.037 0.316 0.000 0.623 147 A CB -0.582 18.476 19.000 0.096 0.000 0.818 147 A HN 0.141 nan 8.150 nan 0.000 0.443 148 I N -0.288 120.439 120.570 0.261 0.000 2.226 148 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 148 I C 2.996 179.344 176.117 0.386 0.000 1.100 148 I CA 0.974 62.425 61.300 0.251 0.000 1.374 148 I CB -0.374 37.660 38.000 0.056 0.000 1.057 148 I HN 0.371 nan 8.210 nan 0.000 0.413 149 A N 0.413 123.541 122.820 0.514 0.000 1.883 149 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 149 A C 2.391 180.111 177.584 0.227 0.000 1.186 149 A CA 2.685 54.946 52.037 0.374 0.000 0.624 149 A CB -1.187 18.058 19.000 0.408 0.000 0.822 149 A HN 0.384 nan 8.150 nan 0.000 0.444 150 T N -1.844 112.893 114.554 0.304 0.000 2.821 150 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 150 T C 1.779 176.588 174.700 0.182 0.000 1.046 150 T CA 1.578 63.829 62.100 0.252 0.000 1.139 150 T CB -0.403 68.692 68.868 0.377 0.000 0.871 150 T HN 0.559 nan 8.240 nan 0.000 0.454 151 Y N 1.701 122.044 120.300 0.071 0.000 2.181 151 Y HA -0.004 4.546 4.550 -0.000 0.000 0.288 151 Y C 1.707 177.624 175.900 0.029 0.000 1.146 151 Y CA 1.111 59.231 58.100 0.034 0.000 1.164 151 Y CB -0.426 38.056 38.460 0.036 0.000 0.982 151 Y HN 0.139 nan 8.280 nan 0.000 0.515 152 L N 0.691 121.952 121.223 0.063 0.000 2.610 152 L HA -0.033 4.307 4.340 -0.000 0.000 0.232 152 L C 0.594 177.402 176.870 -0.104 0.000 1.149 152 L CA 0.692 55.497 54.840 -0.058 0.000 0.872 152 L CB -0.481 41.581 42.059 0.005 0.000 0.992 152 L HN 0.169 nan 8.230 nan 0.000 0.447 153 K N -0.147 120.212 120.400 -0.070 0.000 3.192 153 K HA -0.168 4.152 4.320 -0.000 0.000 0.278 153 K C -0.337 176.227 176.600 -0.059 0.000 1.164 153 K CA 0.415 56.669 56.287 -0.055 0.000 0.816 153 K CB -2.015 30.439 32.500 -0.076 0.000 1.256 153 K HN 0.293 nan 8.250 nan 0.000 0.497 154 L N 0.630 121.811 121.223 -0.070 0.000 2.365 154 L HA 0.337 4.677 4.340 -0.000 0.000 0.267 154 L C 1.069 177.954 176.870 0.026 0.000 1.033 154 L CA -1.196 53.582 54.840 -0.104 0.000 0.802 154 L CB 0.623 42.456 42.059 -0.377 0.000 1.267 154 L HN -0.003 nan 8.230 nan 0.000 0.457 155 E N 0.753 121.000 120.200 0.077 0.000 2.442 155 E HA -0.083 4.266 4.350 -0.000 0.000 0.262 155 E C 0.697 177.393 176.600 0.160 0.000 1.004 155 E CA 0.243 56.713 56.400 0.116 0.000 0.928 155 E CB 0.660 30.435 29.700 0.124 0.000 0.937 155 E HN 0.430 nan 8.360 nan 0.000 0.446 156 R N 2.178 122.767 120.500 0.148 0.000 2.120 156 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 156 R C 0.813 177.242 176.300 0.214 0.000 1.123 156 R CA 1.836 58.052 56.100 0.193 0.000 0.975 156 R CB 0.141 30.491 30.300 0.084 0.000 0.866 156 R HN 0.443 nan 8.270 nan 0.000 0.446 157 D N -0.487 120.006 120.400 0.156 0.000 2.336 157 D HA -0.114 4.526 4.640 -0.000 0.000 0.228 157 D C 1.331 177.714 176.300 0.138 0.000 1.120 157 D CA -0.217 53.871 54.000 0.148 0.000 0.839 157 D CB -0.572 40.276 40.800 0.080 0.000 0.932 157 D HN 0.264 nan 8.370 nan 0.000 0.509 158 F N 0.914 120.851 119.950 -0.021 0.000 2.120 158 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 158 F C 1.279 176.938 175.800 -0.235 0.000 1.095 158 F CA 1.454 59.340 58.000 -0.190 0.000 1.249 158 F CB -0.215 38.562 39.000 -0.371 0.000 0.995 158 F HN -0.102 nan 8.300 nan 0.000 0.480 159 F N 0.545 120.626 119.950 0.218 0.000 2.710 159 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 159 F C 2.241 178.028 175.800 -0.021 0.000 1.137 159 F CA 0.752 58.808 58.000 0.093 0.000 1.444 159 F CB -0.781 38.367 39.000 0.246 0.000 1.111 159 F HN -0.074 nan 8.300 nan 0.000 0.580 160 K N 1.365 121.843 120.400 0.130 0.000 2.001 160 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 160 K C -0.653 175.964 176.600 0.028 0.000 1.050 160 K CA 1.900 58.241 56.287 0.089 0.000 0.934 160 K CB -1.239 31.300 32.500 0.065 0.000 0.718 160 K HN 0.111 nan 8.250 nan 0.000 0.443 161 P HA -0.123 nan 4.420 nan 0.000 0.221 161 P C 1.240 178.486 177.300 -0.090 0.000 1.150 161 P CA 1.638 64.705 63.100 -0.056 0.000 0.800 161 P CB -0.248 31.398 31.700 -0.091 0.000 0.787 162 T N -2.013 112.397 114.554 -0.241 0.000 2.915 162 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 162 T C 1.571 176.238 174.700 -0.055 0.000 1.071 162 T CA 1.397 63.170 62.100 -0.545 0.000 1.132 162 T CB -1.148 67.119 68.868 -1.000 0.000 0.878 162 T HN 0.087 nan 8.240 nan 0.000 0.479 163 V N -2.057 117.929 119.914 0.121 0.000 3.528 163 V HA 0.380 4.500 4.120 -0.000 0.000 0.294 163 V C 0.793 176.994 176.094 0.178 0.000 1.404 163 V CA -0.683 61.738 62.300 0.201 0.000 1.065 163 V CB -0.794 31.135 31.823 0.176 0.000 0.904 163 V HN 0.473 nan 8.190 nan 0.000 0.435 164 Q N 1.538 121.428 119.800 0.150 0.000 2.300 164 Q HA 0.027 4.367 4.340 -0.000 0.000 0.280 164 Q C 0.175 176.312 176.000 0.228 0.000 1.033 164 Q CA 0.881 56.777 55.803 0.156 0.000 0.903 164 Q CB 0.103 28.910 28.738 0.116 0.000 1.195 164 Q HN 0.599 nan 8.270 nan 0.000 0.386 165 D N 2.038 122.564 120.400 0.211 0.000 2.911 165 D HA -0.167 4.473 4.640 -0.000 0.000 0.227 165 D C 0.056 176.556 176.300 0.335 0.000 1.164 165 D CA 1.238 55.382 54.000 0.240 0.000 0.782 165 D CB -1.487 39.433 40.800 0.199 0.000 1.094 165 D HN 0.741 nan 8.370 nan 0.000 0.425 166 G N 0.453 109.416 108.800 0.273 0.000 2.559 166 G HA2 0.024 3.983 3.960 -0.000 0.000 0.235 166 G HA3 0.024 3.983 3.960 -0.000 0.000 0.235 166 G C 0.705 175.705 174.900 0.166 0.000 1.266 166 G CA -0.237 45.009 45.100 0.243 0.000 0.847 166 G HN 0.149 nan 8.290 nan 0.000 0.583 167 N N 0.461 119.205 118.700 0.073 0.000 3.111 167 N HA 0.062 4.802 4.740 -0.000 0.000 0.302 167 N C 0.227 175.539 175.510 -0.330 0.000 1.317 167 N CA -0.137 52.844 53.050 -0.114 0.000 1.151 167 N CB -0.266 38.115 38.487 -0.176 0.000 1.456 167 N HN 0.246 nan 8.380 nan 0.000 0.547 168 S N -0.607 115.042 115.700 -0.085 0.000 2.601 168 S HA 0.442 4.911 4.470 -0.000 0.000 0.271 168 S C -0.112 174.392 174.600 -0.159 0.000 1.305 168 S CA -0.539 57.543 58.200 -0.197 0.000 1.022 168 S CB 1.795 64.860 63.200 -0.225 0.000 0.940 168 S HN 0.051 nan 8.310 nan 0.000 0.525 169 V N 3.117 122.846 119.914 -0.308 0.000 2.577 169 V HA 0.370 4.490 4.120 -0.000 0.000 0.303 169 V C -0.834 175.258 176.094 -0.004 0.000 1.042 169 V CA -0.768 61.526 62.300 -0.011 0.000 0.872 169 V CB 1.697 33.509 31.823 -0.018 0.000 0.998 169 V HN 0.696 nan 8.190 nan 0.000 0.423 170 L N 5.741 127.143 121.223 0.298 0.000 2.265 170 L HA 0.574 4.913 4.340 -0.000 0.000 0.288 170 L C 0.097 177.247 176.870 0.466 0.000 1.058 170 L CA 0.145 55.230 54.840 0.408 0.000 0.809 170 L CB 0.811 43.207 42.059 0.560 0.000 1.179 170 L HN 0.739 nan 8.230 nan 0.000 0.429 171 R N 5.805 126.596 120.500 0.485 0.000 2.346 171 R HA 0.602 4.942 4.340 -0.000 0.000 0.311 171 R C -1.599 174.941 176.300 0.399 0.000 0.983 171 R CA -0.634 55.773 56.100 0.511 0.000 0.880 171 R CB 0.738 31.469 30.300 0.718 0.000 1.100 171 R HN 0.762 nan 8.270 nan 0.000 0.453 172 L N 5.787 127.256 121.223 0.410 0.000 2.287 172 L HA 0.477 4.817 4.340 -0.000 0.000 0.287 172 L C -0.898 176.265 176.870 0.488 0.000 1.022 172 L CA -1.080 54.047 54.840 0.478 0.000 0.814 172 L CB 1.457 43.837 42.059 0.535 0.000 1.217 172 L HN 0.477 nan 8.230 nan 0.000 0.420 173 L N 3.783 125.181 121.223 0.292 0.000 2.385 173 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 173 L C -0.942 175.836 176.870 -0.154 0.000 0.990 173 L CA -0.110 54.670 54.840 -0.099 0.000 0.821 173 L CB 1.639 43.629 42.059 -0.114 0.000 1.279 173 L HN 0.561 nan 8.230 nan 0.000 0.412 174 H N 4.154 122.795 119.070 -0.715 0.000 2.609 174 H HA 0.366 4.921 4.556 -0.000 0.000 0.344 174 H C -1.765 173.184 175.328 -0.632 0.000 1.040 174 H CA -0.631 54.970 56.048 -0.745 0.000 1.216 174 H CB 1.222 30.291 29.762 -1.154 0.000 1.529 174 H HN 0.656 nan 8.280 nan 0.000 0.519 175 Y N 6.473 126.387 120.300 -0.644 0.000 2.417 175 Y HA 0.217 4.767 4.550 -0.001 0.000 0.336 175 Y C -2.023 173.431 175.900 -0.745 0.000 0.961 175 Y CA -2.101 55.661 58.100 -0.563 0.000 1.215 175 Y CB 1.136 39.416 38.460 -0.300 0.000 1.120 175 Y HN 0.532 nan 8.280 nan 0.000 0.499 176 P HA 0.069 nan 4.420 nan 0.000 0.272 176 P C -2.650 174.546 177.300 -0.172 0.000 1.230 176 P CA -1.577 61.287 63.100 -0.392 0.000 0.788 176 P CB 0.502 32.043 31.700 -0.264 0.000 0.949 177 P HA 0.276 nan 4.420 nan 0.000 0.271 177 P C -0.455 176.779 177.300 -0.111 0.000 1.216 177 P CA 0.242 63.300 63.100 -0.070 0.000 0.771 177 P CB 0.705 32.392 31.700 -0.022 0.000 0.864 178 I N 4.461 124.958 120.570 -0.121 0.000 2.533 178 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 178 I C -2.439 173.607 176.117 -0.119 0.000 1.056 178 I CA -3.305 57.893 61.300 -0.169 0.000 1.057 178 I CB 3.326 41.175 38.000 -0.252 0.000 1.240 178 I HN 0.114 nan 8.210 nan 0.000 0.423 179 P HA 0.185 nan 4.420 nan 0.000 0.220 179 P C -1.212 176.057 177.300 -0.052 0.000 1.806 179 P CA 0.048 63.107 63.100 -0.067 0.000 0.976 179 P CB -0.329 31.337 31.700 -0.057 0.000 1.952 180 K N 0.963 121.336 120.400 -0.045 0.000 2.572 180 K HA 0.265 4.585 4.320 -0.000 0.000 0.263 180 K C -1.541 175.058 176.600 -0.001 0.000 0.932 180 K CA -0.604 55.679 56.287 -0.006 0.000 0.838 180 K CB 1.740 34.260 32.500 0.034 0.000 1.366 180 K HN -0.168 nan 8.250 nan 0.000 0.425 181 D N 2.023 122.428 120.400 0.007 0.000 2.256 181 D HA 0.283 4.922 4.640 -0.000 0.000 0.250 181 D C -0.298 176.011 176.300 0.016 0.000 1.093 181 D CA -0.080 53.919 54.000 -0.001 0.000 0.882 181 D CB 1.671 42.466 40.800 -0.008 0.000 1.185 181 D HN 0.631 nan 8.370 nan 0.000 0.437 182 A N 2.026 124.847 122.820 0.001 0.000 2.388 182 A HA 0.559 4.878 4.320 -0.000 0.000 0.257 182 A C 0.609 178.188 177.584 -0.008 0.000 1.095 182 A CA -0.180 51.861 52.037 0.008 0.000 0.791 182 A CB 0.224 19.217 19.000 -0.012 0.000 1.029 182 A HN 0.612 nan 8.150 nan 0.000 0.489 186 R N 2.517 122.967 120.500 -0.084 0.000 2.090 186 R HA 0.798 5.138 4.340 -0.000 0.000 0.219 186 R C 1.087 177.381 176.300 -0.010 0.000 1.100 186 R CA 2.005 58.049 56.100 -0.094 0.000 0.991 186 R CB 0.140 30.310 30.300 -0.217 0.000 0.893 186 R HN 2.495 nan 8.270 nan 0.000 0.443 187 A N 1.030 123.861 122.820 0.018 0.000 2.267 187 A HA 0.645 4.964 4.320 -0.000 0.000 0.315 187 A C 0.746 178.387 177.584 0.096 0.000 1.297 187 A CA -0.255 51.853 52.037 0.118 0.000 0.865 187 A CB 0.483 19.599 19.000 0.193 0.000 1.165 187 A HN 0.792 nan 8.150 nan 0.000 0.513 188 G N 1.493 110.347 108.800 0.091 0.000 2.484 188 G HA2 0.507 4.467 3.960 -0.000 0.000 0.235 188 G HA3 0.507 4.467 3.960 -0.000 0.000 0.235 188 G C 0.613 175.607 174.900 0.157 0.000 1.282 188 G CA 0.246 45.393 45.100 0.078 0.000 0.857 188 G HN 1.614 nan 8.290 nan 0.000 0.571 189 A N 2.502 125.396 122.820 0.122 0.000 2.546 189 A HA 0.529 4.849 4.320 -0.000 0.000 0.243 189 A C 0.545 178.253 177.584 0.206 0.000 1.063 189 A CA 0.399 52.546 52.037 0.183 0.000 0.757 189 A CB -0.168 19.006 19.000 0.290 0.000 0.991 189 A HN 1.388 nan 8.150 nan 0.000 0.503 190 H N -0.040 119.016 119.070 -0.022 0.000 2.967 190 H HA 0.675 5.231 4.556 -0.001 0.000 0.318 190 H C -0.349 174.884 175.328 -0.159 0.000 1.375 190 H CA -0.263 55.747 56.048 -0.065 0.000 1.132 190 H CB 0.974 30.698 29.762 -0.063 0.000 1.848 190 H HN 0.881 nan 8.280 nan 0.000 0.524 191 G N 0.094 108.856 108.800 -0.063 0.000 2.489 191 G HA2 0.410 4.369 3.960 -0.000 0.000 0.327 191 G HA3 0.410 4.369 3.960 -0.000 0.000 0.327 191 G C -1.123 173.898 174.900 0.203 0.000 1.189 191 G CA -0.615 44.485 45.100 0.001 0.000 0.962 191 G HN 0.536 nan 8.290 nan 0.000 0.486 192 D N -0.037 120.522 120.400 0.265 0.000 2.193 192 D HA 0.230 4.869 4.640 -0.000 0.000 0.249 192 D C 1.588 177.961 176.300 0.121 0.000 1.034 192 D CA -0.412 53.739 54.000 0.253 0.000 0.902 192 D CB 2.080 43.066 40.800 0.310 0.000 1.182 192 D HN 0.356 nan 8.370 nan 0.000 0.436 193 I N -1.156 119.451 120.570 0.061 0.000 3.603 193 I HA 0.032 4.202 4.170 -0.000 0.000 0.297 193 I C 0.765 176.887 176.117 0.010 0.000 1.269 193 I CA -0.226 61.107 61.300 0.056 0.000 1.361 193 I CB -0.145 37.856 38.000 0.002 0.000 1.063 193 I HN 0.125 nan 8.210 nan 0.000 0.448 194 N N 1.578 120.175 118.700 -0.171 0.000 2.460 194 N HA 0.132 4.872 4.740 -0.000 0.000 0.296 194 N C 0.597 175.874 175.510 -0.387 0.000 1.319 194 N CA 0.135 52.903 53.050 -0.471 0.000 0.945 194 N CB -0.157 37.854 38.487 -0.794 0.000 1.096 194 N HN -0.073 nan 8.380 nan 0.000 0.538 195 T N 0.052 114.286 114.554 -0.533 0.000 2.815 195 T HA 0.213 4.563 4.350 -0.000 0.000 0.244 195 T C 0.929 175.364 174.700 -0.441 0.000 1.040 195 T CA 0.943 62.667 62.100 -0.625 0.000 1.176 195 T CB -0.241 68.042 68.868 -0.976 0.000 0.880 195 T HN 0.683 nan 8.240 nan 0.000 0.414 196 I N -0.604 119.745 120.570 -0.367 0.000 2.865 196 I HA 0.638 4.808 4.170 -0.000 0.000 0.302 196 I C -1.469 174.532 176.117 -0.193 0.000 1.140 196 I CA -1.017 60.104 61.300 -0.299 0.000 1.021 196 I CB 2.684 40.485 38.000 -0.332 0.000 1.233 196 I HN -0.152 nan 8.210 nan 0.000 0.427 197 T N 5.379 119.824 114.554 -0.182 0.000 2.807 197 T HA 0.700 5.050 4.350 -0.000 0.000 0.279 197 T C -0.561 174.049 174.700 -0.151 0.000 0.993 197 T CA -0.408 61.576 62.100 -0.193 0.000 0.970 197 T CB 1.511 70.257 68.868 -0.203 0.000 0.950 197 T HN 0.362 nan 8.240 nan 0.000 0.441 198 L N 3.650 124.808 121.223 -0.108 0.000 2.305 198 L HA 0.644 4.984 4.340 -0.000 0.000 0.284 198 L C -0.818 176.013 176.870 -0.065 0.000 1.013 198 L CA -0.667 54.136 54.840 -0.061 0.000 0.819 198 L CB 1.476 43.503 42.059 -0.053 0.000 1.227 198 L HN 0.413 nan 8.230 nan 0.000 0.417 199 L N 4.650 125.858 121.223 -0.025 0.000 2.372 199 L HA 0.584 4.923 4.340 -0.000 0.000 0.273 199 L C -0.784 176.109 176.870 0.038 0.000 0.989 199 L CA -0.086 54.760 54.840 0.010 0.000 0.841 199 L CB 1.106 43.194 42.059 0.049 0.000 1.225 199 L HN 0.435 nan 8.230 nan 0.000 0.414 200 L N 4.669 125.910 121.223 0.031 0.000 2.466 200 L HA 0.514 4.854 4.340 -0.000 0.000 0.257 200 L C 1.359 178.286 176.870 0.095 0.000 1.189 200 L CA 0.214 55.092 54.840 0.063 0.000 0.813 200 L CB 0.649 42.726 42.059 0.029 0.000 1.118 200 L HN 0.884 nan 8.230 nan 0.000 0.471 201 G N 0.862 109.731 108.800 0.115 0.000 2.198 201 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 201 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 201 G C 0.717 175.673 174.900 0.092 0.000 1.025 201 G CA 0.374 45.538 45.100 0.107 0.000 0.769 201 G HN 0.909 nan 8.290 nan 0.000 0.507 202 A N -0.043 122.827 122.820 0.083 0.000 2.238 202 A HA 0.379 4.699 4.320 -0.000 0.000 0.208 202 A C 1.393 179.003 177.584 0.043 0.000 1.177 202 A CA 1.083 53.159 52.037 0.066 0.000 0.804 202 A CB -0.135 18.904 19.000 0.065 0.000 0.823 202 A HN 0.957 nan 8.150 nan 0.000 0.482 203 E N 1.231 121.458 120.200 0.044 0.000 2.558 203 E HA -0.073 4.276 4.350 -0.000 0.000 0.255 203 E C -0.761 175.852 176.600 0.021 0.000 0.968 203 E CA 0.287 56.704 56.400 0.027 0.000 0.939 203 E CB 0.120 29.838 29.700 0.029 0.000 0.921 203 E HN 0.321 nan 8.360 nan 0.000 0.477 204 E N 1.736 121.940 120.200 0.007 0.000 2.494 204 E HA -0.216 4.134 4.350 -0.000 0.000 0.249 204 E C 0.769 177.367 176.600 -0.003 0.000 1.184 204 E CA 1.216 57.615 56.400 -0.001 0.000 0.727 204 E CB -1.975 27.727 29.700 0.002 0.000 1.281 204 E HN 0.852 nan 8.360 nan 0.000 0.405 205 G N -0.603 108.197 108.800 -0.000 0.000 3.088 205 G HA2 0.309 4.269 3.960 -0.000 0.000 0.217 205 G HA3 0.309 4.269 3.960 -0.000 0.000 0.217 205 G C 1.143 176.028 174.900 -0.025 0.000 1.159 205 G CA 0.705 45.803 45.100 -0.003 0.000 0.760 205 G HN 0.808 nan 8.290 nan 0.000 0.550 206 G N -0.527 108.255 108.800 -0.031 0.000 2.136 206 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.242 206 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.242 206 G C 0.265 175.140 174.900 -0.042 0.000 0.989 206 G CA 0.223 45.294 45.100 -0.048 0.000 0.682 206 G HN 0.760 nan 8.290 nan 0.000 0.522 207 L N 0.901 122.111 121.223 -0.021 0.000 2.410 207 L HA 0.659 4.999 4.340 -0.000 0.000 0.273 207 L C 0.258 177.101 176.870 -0.046 0.000 1.152 207 L CA 0.075 54.908 54.840 -0.011 0.000 0.855 207 L CB 0.483 42.540 42.059 -0.004 0.000 1.129 207 L HN 0.320 nan 8.230 nan 0.000 0.463 208 E N 3.596 123.791 120.200 -0.009 0.000 2.314 208 E HA 0.455 4.805 4.350 -0.000 0.000 0.272 208 E C -1.645 175.047 176.600 0.154 0.000 0.884 208 E CA -0.895 55.539 56.400 0.056 0.000 0.753 208 E CB 2.714 32.494 29.700 0.133 0.000 1.213 208 E HN 0.437 nan 8.360 nan 0.000 0.432 209 V N 3.197 123.132 119.914 0.036 0.000 2.581 209 V HA 0.339 4.458 4.120 -0.000 0.000 0.303 209 V C -0.888 175.218 176.094 0.019 0.000 1.041 209 V CA -0.826 61.481 62.300 0.012 0.000 0.907 209 V CB 1.521 33.163 31.823 -0.302 0.000 0.994 209 V HN 0.557 nan 8.190 nan 0.000 0.442 210 L N 5.900 127.000 121.223 -0.206 0.000 2.369 210 L HA 0.406 4.746 4.340 -0.000 0.000 0.279 210 L C 0.182 176.896 176.870 -0.259 0.000 1.108 210 L CA 0.519 54.965 54.840 -0.655 0.000 0.852 210 L CB 0.550 42.031 42.059 -0.963 0.000 1.169 210 L HN 0.782 nan 8.230 nan 0.000 0.452 211 D N 2.961 123.242 120.400 -0.199 0.000 2.377 211 D HA 0.131 4.770 4.640 -0.000 0.000 0.245 211 D C 1.153 177.404 176.300 -0.082 0.000 1.196 211 D CA -0.121 53.851 54.000 -0.047 0.000 0.962 211 D CB 0.983 41.791 40.800 0.012 0.000 1.127 211 D HN 0.509 nan 8.370 nan 0.000 0.471 212 R N 0.044 120.526 120.500 -0.030 0.000 2.127 212 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 212 R C 0.962 177.232 176.300 -0.050 0.000 1.134 212 R CA 1.550 57.628 56.100 -0.036 0.000 0.975 212 R CB -0.195 30.091 30.300 -0.023 0.000 0.865 212 R HN 0.513 nan 8.270 nan 0.000 0.447 213 D N -1.024 119.347 120.400 -0.049 0.000 2.328 213 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 213 D C 1.047 177.303 176.300 -0.073 0.000 1.066 213 D CA 0.731 54.703 54.000 -0.047 0.000 0.861 213 D CB 0.267 41.051 40.800 -0.026 0.000 0.912 213 D HN 0.294 nan 8.370 nan 0.000 0.521 214 G N 0.016 108.737 108.800 -0.132 0.000 2.157 214 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.248 214 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.248 214 G C 0.008 174.759 174.900 -0.249 0.000 0.979 214 G CA -0.018 44.961 45.100 -0.202 0.000 0.650 214 G HN 0.469 nan 8.290 nan 0.000 0.529 215 Q N -0.893 118.801 119.800 -0.178 0.000 2.288 215 Q HA 0.415 4.755 4.340 -0.000 0.000 0.254 215 Q C -0.363 175.522 176.000 -0.193 0.000 0.932 215 Q CA -0.535 55.202 55.803 -0.110 0.000 0.902 215 Q CB 0.814 29.540 28.738 -0.020 0.000 1.203 215 Q HN 0.412 nan 8.270 nan 0.000 0.415 216 W N 3.514 124.814 121.300 0.001 0.000 2.345 216 W HA 0.287 4.946 4.660 -0.001 0.000 0.308 216 W C -0.485 176.012 176.519 -0.036 0.000 1.273 216 W CA -0.313 57.023 57.345 -0.015 0.000 1.243 216 W CB 0.411 29.863 29.460 -0.014 0.000 1.260 216 W HN 0.332 nan 8.180 nan 0.000 0.509 217 L N 7.278 128.583 121.223 0.137 0.000 2.296 217 L HA 0.438 4.777 4.340 -0.000 0.000 0.286 217 L C -1.851 175.008 176.870 -0.019 0.000 1.023 217 L CA -2.368 52.481 54.840 0.015 0.000 0.812 217 L CB 1.208 43.218 42.059 -0.082 0.000 1.223 217 L HN 0.093 nan 8.230 nan 0.000 0.421 218 P HA 0.187 nan 4.420 nan 0.000 0.276 218 P C -0.686 176.540 177.300 -0.124 0.000 1.230 218 P CA 0.031 63.095 63.100 -0.061 0.000 0.776 218 P CB 1.040 32.715 31.700 -0.042 0.000 0.888 219 I N 3.301 123.787 120.570 -0.140 0.000 2.388 219 I HA 0.251 4.421 4.170 -0.000 0.000 0.281 219 I C 0.423 176.488 176.117 -0.087 0.000 1.046 219 I CA -0.236 60.970 61.300 -0.157 0.000 1.187 219 I CB 0.529 38.382 38.000 -0.246 0.000 1.351 219 I HN 0.220 nan 8.210 nan 0.000 0.472 220 N N 8.733 127.393 118.700 -0.067 0.000 2.804 220 N HA 0.370 5.110 4.740 -0.000 0.000 0.251 220 N C -2.680 172.814 175.510 -0.027 0.000 1.250 220 N CA -1.825 51.203 53.050 -0.037 0.000 0.820 220 N CB 1.429 39.895 38.487 -0.035 0.000 1.156 220 N HN 0.187 nan 8.380 nan 0.000 0.512 221 P HA 0.392 nan 4.420 nan 0.000 0.276 221 P C -2.726 174.573 177.300 -0.001 0.000 1.252 221 P CA -1.158 61.938 63.100 -0.006 0.000 0.802 221 P CB 0.107 31.814 31.700 0.013 0.000 1.035 222 P HA 0.211 nan 4.420 nan 0.000 0.271 222 P C -2.359 174.941 177.300 -0.000 0.000 1.233 222 P CA -1.149 61.947 63.100 -0.006 0.000 0.789 222 P CB -1.464 30.227 31.700 -0.015 0.000 0.951 223 P HA 0.069 nan 4.420 nan 0.000 0.267 223 P C 0.717 178.000 177.300 -0.029 0.000 1.201 223 P CA 1.132 64.237 63.100 0.007 0.000 0.775 223 P CB -0.020 31.684 31.700 0.006 0.000 0.854 224 G N -0.170 108.621 108.800 -0.015 0.000 2.182 224 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 224 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 224 G C -0.038 174.678 174.900 -0.307 0.000 1.042 224 G CA -0.216 44.767 45.100 -0.195 0.000 0.775 224 G HN 0.678 nan 8.290 nan 0.000 0.501 225 C N -0.741 118.591 119.300 0.054 0.000 2.719 225 C HA 0.847 5.306 4.460 -0.000 0.000 0.327 225 C C 0.507 175.679 174.990 0.303 0.000 1.238 225 C CA -1.005 58.097 59.018 0.140 0.000 1.727 225 C CB 1.742 29.522 27.740 0.066 0.000 2.256 225 C HN 0.464 nan 8.230 nan 0.000 0.489 226 L N 1.643 123.015 121.223 0.248 0.000 2.322 226 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 226 L C -0.646 176.284 176.870 0.100 0.000 1.014 226 L CA -0.375 54.546 54.840 0.135 0.000 0.815 226 L CB 1.492 43.591 42.059 0.067 0.000 1.247 226 L HN 0.396 nan 8.230 nan 0.000 0.421 227 V N 5.236 125.205 119.914 0.092 0.000 2.383 227 V HA 0.422 4.542 4.120 -0.000 0.000 0.275 227 V C 0.059 176.217 176.094 0.106 0.000 1.036 227 V CA -0.223 62.150 62.300 0.121 0.000 0.889 227 V CB 1.456 33.369 31.823 0.150 0.000 0.985 227 V HN 0.482 nan 8.190 nan 0.000 0.459 228 I N 6.251 126.891 120.570 0.117 0.000 2.465 228 I HA 0.517 4.686 4.170 -0.000 0.000 0.291 228 I C -0.406 175.701 176.117 -0.017 0.000 1.014 228 I CA -0.506 60.838 61.300 0.074 0.000 1.093 228 I CB 2.011 40.132 38.000 0.202 0.000 1.267 228 I HN 0.717 nan 8.210 nan 0.000 0.431 229 N N 6.440 124.946 118.700 -0.323 0.000 2.240 229 N HA 0.436 5.176 4.740 -0.000 0.000 0.302 229 N C -1.008 174.238 175.510 -0.440 0.000 1.106 229 N CA -0.685 51.955 53.050 -0.683 0.000 0.778 229 N CB 2.233 39.744 38.487 -1.626 0.000 1.431 229 N HN 0.242 nan 8.380 nan 0.000 0.479 230 I N 0.883 121.209 120.570 -0.405 0.000 2.648 230 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 230 I C 1.364 177.348 176.117 -0.220 0.000 1.153 230 I CA 0.064 61.157 61.300 -0.346 0.000 1.426 230 I CB 0.123 37.971 38.000 -0.253 0.000 1.381 230 I HN 0.711 nan 8.210 nan 0.000 0.571 231 G N 4.605 113.286 108.800 -0.198 0.000 2.552 231 G HA2 0.417 4.377 3.960 -0.000 0.000 0.324 231 G HA3 0.417 4.377 3.960 -0.000 0.000 0.324 231 G C -0.375 174.489 174.900 -0.061 0.000 1.217 231 G CA -0.497 44.542 45.100 -0.100 0.000 0.989 231 G HN 0.503 nan 8.290 nan 0.000 0.490 235 E N 0.582 120.758 120.200 -0.040 0.000 2.070 235 E HA -0.318 4.032 4.350 -0.000 0.000 0.197 235 E C 2.120 178.711 176.600 -0.015 0.000 1.004 235 E CA 2.084 58.487 56.400 0.004 0.000 0.805 235 E CB -0.063 29.657 29.700 0.033 0.000 0.744 235 E HN 0.453 nan 8.360 nan 0.000 0.451 236 R N 0.119 120.515 120.500 -0.172 0.000 2.073 236 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 236 R C 2.618 178.739 176.300 -0.298 0.000 1.134 236 R CA 1.370 57.170 56.100 -0.499 0.000 0.952 236 R CB -0.408 29.386 30.300 -0.843 0.000 0.850 236 R HN 0.297 nan 8.270 nan 0.000 0.433 237 L N 1.101 122.256 121.223 -0.113 0.000 2.042 237 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 237 L C 1.959 178.872 176.870 0.071 0.000 1.076 237 L CA 2.548 57.405 54.840 0.029 0.000 0.749 237 L CB -0.724 41.471 42.059 0.226 0.000 0.893 237 L HN 0.444 nan 8.230 nan 0.000 0.432 238 T N -3.545 111.060 114.554 0.085 0.000 3.219 238 T HA 0.088 4.438 4.350 -0.000 0.000 0.249 238 T C 1.006 175.773 174.700 0.112 0.000 1.099 238 T CA 0.362 62.516 62.100 0.091 0.000 0.988 238 T CB -0.845 68.079 68.868 0.094 0.000 0.999 238 T HN 0.470 nan 8.240 nan 0.000 0.550 239 N N 2.186 120.992 118.700 0.177 0.000 2.721 239 N HA -0.253 4.486 4.740 -0.000 0.000 0.249 239 N C -0.121 175.506 175.510 0.195 0.000 1.072 239 N CA 1.003 54.207 53.050 0.256 0.000 0.710 239 N CB -2.092 36.483 38.487 0.146 0.000 0.993 239 N HN 0.711 nan 8.380 nan 0.000 0.547 240 N N -3.349 115.472 118.700 0.202 0.000 2.828 240 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 240 N C 0.907 176.476 175.510 0.098 0.000 1.044 240 N CA 1.015 54.152 53.050 0.145 0.000 0.851 240 N CB -1.380 37.194 38.487 0.146 0.000 1.136 240 N HN 0.253 nan 8.380 nan 0.000 0.572 241 V N -0.083 119.886 119.914 0.092 0.000 2.343 241 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 241 V C 1.180 177.333 176.094 0.098 0.000 1.051 241 V CA 1.494 63.844 62.300 0.083 0.000 1.036 241 V CB -0.208 31.660 31.823 0.075 0.000 0.654 241 V HN 0.312 nan 8.190 nan 0.000 0.451 242 L N 3.018 124.297 121.223 0.094 0.000 2.257 242 L HA 0.370 4.710 4.340 -0.000 0.000 0.290 242 L C -2.418 174.485 176.870 0.055 0.000 1.044 242 L CA -1.642 53.244 54.840 0.077 0.000 0.810 242 L CB 1.259 43.339 42.059 0.035 0.000 1.193 242 L HN 0.121 nan 8.230 nan 0.000 0.425 243 P HA 0.081 nan 4.420 nan 0.000 0.284 243 P C -0.604 176.731 177.300 0.059 0.000 1.253 243 P CA -0.458 62.686 63.100 0.072 0.000 0.800 243 P CB 1.797 33.547 31.700 0.084 0.000 0.961 244 S N 2.130 117.866 115.700 0.061 0.000 2.399 244 S HA 0.371 4.841 4.470 -0.000 0.000 0.301 244 S C 0.228 174.899 174.600 0.117 0.000 1.093 244 S CA -0.314 57.922 58.200 0.061 0.000 1.077 244 S CB -0.755 62.482 63.200 0.061 0.000 0.980 244 S HN 0.554 nan 8.310 nan 0.000 0.494 245 T N 1.677 116.337 114.554 0.175 0.000 2.943 245 T HA 0.634 4.983 4.350 -0.000 0.000 0.284 245 T C -0.045 174.852 174.700 0.328 0.000 1.015 245 T CA -0.842 61.403 62.100 0.241 0.000 1.042 245 T CB 1.125 70.169 68.868 0.295 0.000 1.055 245 T HN 0.299 nan 8.240 nan 0.000 0.500 246 V N 4.293 124.337 119.914 0.215 0.000 2.530 246 V HA 0.383 4.503 4.120 -0.000 0.000 0.282 246 V C 0.325 176.607 176.094 0.312 0.000 1.048 246 V CA -0.372 62.026 62.300 0.163 0.000 0.997 246 V CB -0.099 31.770 31.823 0.076 0.000 0.987 246 V HN 1.111 nan 8.190 nan 0.000 0.477 247 H N 4.783 123.966 119.070 0.188 0.000 2.985 247 H HA 0.835 5.391 4.556 -0.000 0.000 0.360 247 H C -0.774 174.673 175.328 0.199 0.000 1.221 247 H CA -1.287 54.917 56.048 0.261 0.000 1.121 247 H CB 2.234 32.124 29.762 0.214 0.000 1.854 247 H HN 0.708 nan 8.280 nan 0.000 0.551 248 R N 0.117 120.761 120.500 0.241 0.000 2.781 248 R HA 0.674 5.014 4.340 -0.000 0.000 0.269 248 R C -1.951 174.376 176.300 0.045 0.000 1.025 248 R CA -1.085 55.043 56.100 0.046 0.000 0.914 248 R CB 1.671 31.794 30.300 -0.294 0.000 1.236 248 R HN 0.274 nan 8.270 nan 0.000 0.465 249 V N 2.204 122.126 119.914 0.013 0.000 2.407 249 V HA 0.281 4.401 4.120 -0.000 0.000 0.291 249 V C 0.399 176.429 176.094 -0.107 0.000 1.018 249 V CA -0.846 61.440 62.300 -0.024 0.000 0.842 249 V CB 1.420 33.252 31.823 0.014 0.000 0.996 249 V HN 0.644 nan 8.190 nan 0.000 0.426 250 V N 2.469 122.301 119.914 -0.136 0.000 2.843 250 V HA 0.287 4.406 4.120 -0.000 0.000 0.305 250 V C 0.525 176.538 176.094 -0.135 0.000 1.065 250 V CA -0.642 61.563 62.300 -0.159 0.000 1.116 250 V CB -0.052 31.677 31.823 -0.155 0.000 0.968 250 V HN 0.919 nan 8.190 nan 0.000 0.487 251 N N 4.733 123.357 118.700 -0.127 0.000 2.294 251 N HA 0.142 4.881 4.740 -0.000 0.000 0.263 251 N C -2.366 173.080 175.510 -0.105 0.000 1.281 251 N CA -0.507 52.475 53.050 -0.113 0.000 0.846 251 N CB -0.095 38.342 38.487 -0.084 0.000 1.061 251 N HN 0.705 nan 8.380 nan 0.000 0.478 252 P HA 0.098 nan 4.420 nan 0.000 0.269 252 P C -2.380 174.880 177.300 -0.067 0.000 1.215 252 P CA -0.931 62.114 63.100 -0.093 0.000 0.780 252 P CB -0.021 31.617 31.700 -0.104 0.000 0.898 253 P HA 0.176 nan 4.420 nan 0.000 0.274 253 P C -1.999 175.280 177.300 -0.035 0.000 1.260 253 P CA -1.501 61.575 63.100 -0.040 0.000 0.793 253 P CB -0.727 30.954 31.700 -0.033 0.000 1.048 254 P HA -0.175 nan 4.420 nan 0.000 0.217 254 P C 1.543 178.830 177.300 -0.021 0.000 1.148 254 P CA 1.391 64.477 63.100 -0.023 0.000 0.828 254 P CB -0.071 31.618 31.700 -0.018 0.000 0.783 255 E N -0.020 120.168 120.200 -0.019 0.000 2.153 255 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 255 E C 1.599 178.190 176.600 -0.016 0.000 0.988 255 E CA 1.167 57.558 56.400 -0.015 0.000 0.811 255 E CB -0.062 29.630 29.700 -0.013 0.000 0.746 255 E HN 0.087 nan 8.360 nan 0.000 0.466 256 R N 0.883 121.369 120.500 -0.023 0.000 2.702 256 R HA 0.196 4.536 4.340 -0.000 0.000 0.314 256 R C 1.625 177.906 176.300 -0.031 0.000 1.152 256 R CA 0.459 56.544 56.100 -0.025 0.000 1.097 256 R CB -1.032 29.249 30.300 -0.032 0.000 1.343 256 R HN 0.077 nan 8.270 nan 0.000 0.575 257 R N -0.424 120.059 120.500 -0.028 0.000 2.152 257 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 257 R C 1.570 177.850 176.300 -0.033 0.000 1.117 257 R CA 1.796 57.876 56.100 -0.033 0.000 0.981 257 R CB -0.064 30.220 30.300 -0.027 0.000 0.870 257 R HN 0.454 nan 8.270 nan 0.000 0.451 258 G N -0.383 108.405 108.800 -0.021 0.000 3.519 258 G HA2 0.244 4.204 3.960 -0.000 0.000 0.269 258 G HA3 0.244 4.204 3.960 -0.000 0.000 0.269 258 G C -0.691 174.209 174.900 0.001 0.000 1.028 258 G CA -0.340 44.752 45.100 -0.014 0.000 0.809 258 G HN 0.039 nan 8.290 nan 0.000 0.521 259 V N 2.684 122.598 119.914 0.000 0.000 2.398 259 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 259 V C -1.888 174.218 176.094 0.020 0.000 1.026 259 V CA -1.838 60.477 62.300 0.025 0.000 0.868 259 V CB 2.140 33.980 31.823 0.030 0.000 0.982 259 V HN 0.078 nan 8.190 nan 0.000 0.443 260 P HA 0.294 nan 4.420 nan 0.000 0.269 260 P C -0.750 176.534 177.300 -0.027 0.000 1.215 260 P CA -0.274 62.835 63.100 0.015 0.000 0.780 260 P CB 0.765 32.541 31.700 0.126 0.000 0.898 261 R N 1.298 121.717 120.500 -0.134 0.000 2.599 261 R HA 0.535 4.874 4.340 -0.000 0.000 0.295 261 R C -0.872 175.321 176.300 -0.177 0.000 0.963 261 R CA -0.536 55.534 56.100 -0.051 0.000 0.883 261 R CB 1.417 31.702 30.300 -0.024 0.000 1.171 261 R HN 0.479 nan 8.270 nan 0.000 0.450 262 Y N -0.165 120.251 120.300 0.193 0.000 2.446 262 Y HA 0.486 5.036 4.550 -0.000 0.000 0.345 262 Y C 0.211 176.211 175.900 0.167 0.000 0.984 262 Y CA -0.634 57.581 58.100 0.191 0.000 1.058 262 Y CB 2.643 41.210 38.460 0.180 0.000 1.220 262 Y HN 0.420 nan 8.280 nan 0.000 0.455 263 S N 0.456 116.347 115.700 0.318 0.000 2.549 263 S HA 0.634 5.104 4.470 -0.000 0.000 0.280 263 S C -0.646 174.105 174.600 0.251 0.000 1.109 263 S CA -0.537 57.811 58.200 0.247 0.000 0.905 263 S CB 1.091 64.422 63.200 0.219 0.000 1.081 263 S HN 0.741 nan 8.310 nan 0.000 0.477 264 T N 1.493 116.168 114.554 0.202 0.000 3.732 264 T HA 0.459 4.809 4.350 -0.000 0.000 0.234 264 T C -2.860 171.924 174.700 0.140 0.000 1.146 264 T CA -1.249 60.970 62.100 0.197 0.000 1.454 264 T CB 0.518 69.488 68.868 0.171 0.000 0.910 264 T HN 0.387 nan 8.240 nan 0.000 0.640 265 P HA 0.296 nan 4.420 nan 0.000 0.271 265 P C -0.928 176.295 177.300 -0.128 0.000 1.218 265 P CA -0.415 62.635 63.100 -0.084 0.000 0.780 265 P CB 0.654 32.217 31.700 -0.228 0.000 0.901 266 F N 3.221 122.956 119.950 -0.359 0.000 2.402 266 F HA 0.450 4.977 4.527 0.000 0.000 0.355 266 F C -0.924 174.640 175.800 -0.394 0.000 1.123 266 F CA -1.121 56.708 58.000 -0.286 0.000 1.021 266 F CB 0.546 39.394 39.000 -0.254 0.000 1.160 266 F HN 0.060 nan 8.300 nan 0.000 0.451 267 F N 7.714 127.356 119.950 -0.514 0.000 2.335 267 F HA 0.327 4.854 4.527 0.000 0.000 0.365 267 F C -0.085 175.425 175.800 -0.483 0.000 1.122 267 F CA -0.531 57.276 58.000 -0.322 0.000 1.151 267 F CB 0.709 39.659 39.000 -0.084 0.000 1.282 267 F HN 0.327 nan 8.300 nan 0.000 0.513 268 L N 4.805 125.889 121.223 -0.232 0.000 2.319 268 L HA 0.369 4.708 4.340 -0.000 0.000 0.280 268 L C -0.718 176.093 176.870 -0.097 0.000 1.099 268 L CA -0.167 54.603 54.840 -0.117 0.000 0.828 268 L CB 0.157 42.249 42.059 0.054 0.000 1.150 268 L HN 0.542 nan 8.230 nan 0.000 0.442 269 H N 3.413 122.384 119.070 -0.166 0.000 2.621 269 H HA 0.434 4.989 4.556 -0.001 0.000 0.360 269 H C -0.638 174.649 175.328 -0.067 0.000 1.163 269 H CA -0.431 55.531 56.048 -0.144 0.000 1.194 269 H CB 1.283 31.018 29.762 -0.046 0.000 1.649 269 H HN 0.333 nan 8.280 nan 0.000 0.532 270 F N 0.839 120.867 119.950 0.130 0.000 2.490 270 F HA 0.292 4.819 4.527 -0.000 0.000 0.336 270 F C 1.177 177.063 175.800 0.144 0.000 1.178 270 F CA -0.456 57.601 58.000 0.095 0.000 1.301 270 F CB 0.166 39.243 39.000 0.129 0.000 1.175 270 F HN 0.603 nan 8.300 nan 0.000 0.593 271 A N 1.660 124.701 122.820 0.369 0.000 2.565 271 A HA 0.109 4.429 4.320 -0.000 0.000 0.237 271 A C 1.324 179.033 177.584 0.208 0.000 1.053 271 A CA 0.328 52.563 52.037 0.330 0.000 0.755 271 A CB -0.254 18.988 19.000 0.403 0.000 0.980 271 A HN 0.834 nan 8.150 nan 0.000 0.506 272 S N 1.159 116.774 115.700 -0.142 0.000 2.374 272 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 272 S C 1.339 175.894 174.600 -0.075 0.000 1.037 272 S CA 1.875 59.925 58.200 -0.249 0.000 1.024 272 S CB -0.334 62.492 63.200 -0.623 0.000 0.861 272 S HN 0.973 nan 8.310 nan 0.000 0.456 273 D N -0.612 119.833 120.400 0.075 0.000 2.328 273 D HA -0.019 4.621 4.640 -0.000 0.000 0.221 273 D C 0.135 176.532 176.300 0.162 0.000 1.072 273 D CA -0.404 53.690 54.000 0.157 0.000 0.850 273 D CB -0.657 40.318 40.800 0.292 0.000 0.922 273 D HN 0.410 nan 8.370 nan 0.000 0.516 274 Y N 2.297 122.624 120.300 0.044 0.000 2.496 274 Y HA 0.142 4.692 4.550 -0.000 0.000 0.334 274 Y C 0.244 176.089 175.900 -0.091 0.000 1.080 274 Y CA -0.981 57.091 58.100 -0.047 0.000 1.355 274 Y CB 0.415 38.803 38.460 -0.121 0.000 1.193 274 Y HN -0.064 nan 8.280 nan 0.000 0.523 275 E N 7.036 126.865 120.200 -0.618 0.000 2.180 275 E HA 0.230 4.580 4.350 -0.000 0.000 0.283 275 E C -0.899 175.129 176.600 -0.953 0.000 1.061 275 E CA -0.370 55.689 56.400 -0.567 0.000 0.861 275 E CB 0.283 29.777 29.700 -0.345 0.000 1.056 275 E HN 0.723 nan 8.360 nan 0.000 0.407 276 I N 5.665 125.867 120.570 -0.613 0.000 2.322 276 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 276 I C 0.284 176.234 176.117 -0.278 0.000 1.060 276 I CA 0.016 61.039 61.300 -0.461 0.000 1.309 276 I CB 0.417 38.236 38.000 -0.301 0.000 1.415 276 I HN 0.358 nan 8.210 nan 0.000 0.492 277 K N 5.212 125.480 120.400 -0.220 0.000 2.426 277 K HA 0.387 4.707 4.320 -0.000 0.000 0.254 277 K C -0.551 176.033 176.600 -0.027 0.000 0.936 277 K CA -0.572 55.654 56.287 -0.102 0.000 0.801 277 K CB 1.539 33.977 32.500 -0.103 0.000 1.139 277 K HN 0.483 nan 8.250 nan 0.000 0.424 278 T N 4.331 118.897 114.554 0.021 0.000 2.905 278 T HA 0.017 4.367 4.350 -0.000 0.000 0.299 278 T C 0.555 175.281 174.700 0.043 0.000 1.024 278 T CA 0.018 62.155 62.100 0.061 0.000 1.151 278 T CB 0.000 68.939 68.868 0.118 0.000 0.987 278 T HN 0.414 nan 8.240 nan 0.000 0.535 279 L N 3.929 125.175 121.223 0.037 0.000 2.513 279 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 279 L C 1.949 178.821 176.870 0.003 0.000 1.187 279 L CA -0.400 54.442 54.840 0.003 0.000 0.895 279 L CB 0.373 42.402 42.059 -0.050 0.000 1.147 279 L HN 0.648 nan 8.230 nan 0.000 0.483 280 Q N 2.448 122.247 119.800 -0.002 0.000 2.224 280 Q HA -0.150 4.189 4.340 -0.000 0.000 0.203 280 Q C 1.622 177.615 176.000 -0.012 0.000 0.970 280 Q CA 1.356 57.158 55.803 -0.002 0.000 0.865 280 Q CB -0.162 28.576 28.738 0.000 0.000 0.922 280 Q HN 0.817 nan 8.270 nan 0.000 0.445 281 N N -0.783 117.900 118.700 -0.029 0.000 2.515 281 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 281 N C 1.003 176.495 175.510 -0.030 0.000 1.109 281 N CA 0.503 53.532 53.050 -0.036 0.000 0.903 281 N CB -0.647 37.807 38.487 -0.054 0.000 0.969 281 N HN 0.054 nan 8.380 nan 0.000 0.450 282 C N 0.208 119.498 119.300 -0.016 0.000 2.791 282 C HA 0.370 4.830 4.460 -0.000 0.000 0.270 282 C C 0.483 175.481 174.990 0.014 0.000 1.257 282 C CA -0.590 58.429 59.018 0.003 0.000 1.699 282 C CB -0.778 26.975 27.740 0.022 0.000 1.904 282 C HN 0.129 nan 8.230 nan 0.000 0.603 283 V N 2.379 122.297 119.914 0.007 0.000 2.347 283 V HA 0.547 4.667 4.120 -0.000 0.000 0.280 283 V C 0.372 176.464 176.094 -0.003 0.000 1.021 283 V CA 0.230 62.533 62.300 0.006 0.000 0.847 283 V CB 1.229 33.057 31.823 0.009 0.000 0.990 283 V HN 0.554 nan 8.190 nan 0.000 0.444 284 T N 1.635 116.186 114.554 -0.006 0.000 2.838 284 T HA 0.696 5.045 4.350 -0.000 0.000 0.292 284 T C 1.086 175.780 174.700 -0.010 0.000 1.113 284 T CA 0.018 62.112 62.100 -0.009 0.000 1.008 284 T CB 1.975 70.837 68.868 -0.010 0.000 1.259 284 T HN 0.547 nan 8.240 nan 0.000 0.520 285 A N 0.324 123.138 122.820 -0.010 0.000 1.940 285 A HA -0.035 4.284 4.320 -0.000 0.000 0.219 285 A C 1.941 179.518 177.584 -0.011 0.000 1.176 285 A CA 1.966 53.996 52.037 -0.011 0.000 0.631 285 A CB -1.096 17.898 19.000 -0.010 0.000 0.814 285 A HN 0.888 nan 8.150 nan 0.000 0.446 286 E N -0.764 119.429 120.200 -0.011 0.000 2.230 286 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 286 E C 0.499 177.092 176.600 -0.011 0.000 0.987 286 E CA 0.784 57.178 56.400 -0.010 0.000 0.841 286 E CB 0.028 29.723 29.700 -0.009 0.000 0.783 286 E HN 0.547 nan 8.360 nan 0.000 0.481 287 N N 0.695 119.389 118.700 -0.010 0.000 2.841 287 N HA 0.162 4.902 4.740 -0.000 0.000 0.257 287 N C -2.849 172.652 175.510 -0.014 0.000 1.396 287 N CA -2.368 50.675 53.050 -0.010 0.000 0.823 287 N CB 0.683 39.169 38.487 -0.000 0.000 1.162 287 N HN -0.192 nan 8.380 nan 0.000 0.503 288 P HA 0.064 nan 4.420 nan 0.000 0.271 288 P C -0.377 176.898 177.300 -0.042 0.000 1.233 288 P CA -0.137 62.946 63.100 -0.029 0.000 0.789 288 P CB 0.641 32.321 31.700 -0.033 0.000 0.951 289 D N 1.111 121.491 120.400 -0.033 0.000 2.412 289 D HA -0.031 4.609 4.640 -0.000 0.000 0.257 289 D C 1.030 177.256 176.300 -0.123 0.000 1.217 289 D CA 0.350 54.329 54.000 -0.035 0.000 0.897 289 D CB 0.292 41.092 40.800 -0.001 0.000 1.132 289 D HN 0.183 nan 8.370 nan 0.000 0.493 290 R N 2.836 123.170 120.500 -0.276 0.000 2.299 290 R HA -0.033 4.307 4.340 -0.000 0.000 0.197 290 R C -0.003 175.838 176.300 -0.764 0.000 0.971 290 R CA 0.544 56.286 56.100 -0.596 0.000 1.030 290 R CB 0.281 30.029 30.300 -0.919 0.000 0.932 290 R HN 0.464 nan 8.270 nan 0.000 0.477 291 Y N 0.083 120.392 120.300 0.016 0.000 2.470 291 Y HA 0.267 4.816 4.550 -0.000 0.000 0.352 291 Y C -1.772 174.131 175.900 0.006 0.000 0.967 291 Y CA -2.795 55.314 58.100 0.016 0.000 1.121 291 Y CB 0.869 39.336 38.460 0.013 0.000 1.149 291 Y HN -0.058 nan 8.280 nan 0.000 0.641 292 P HA -0.145 nan 4.420 nan 0.000 0.222 292 P C -0.246 177.086 177.300 0.053 0.000 1.147 292 P CA 1.185 64.313 63.100 0.047 0.000 0.790 292 P CB 0.648 32.357 31.700 0.016 0.000 0.780 293 E N 0.085 120.329 120.200 0.073 0.000 2.133 293 E HA 0.326 4.676 4.350 -0.000 0.000 0.274 293 E C -0.102 176.535 176.600 0.060 0.000 0.930 293 E CA -0.513 55.920 56.400 0.055 0.000 0.770 293 E CB 1.164 30.895 29.700 0.052 0.000 1.104 293 E HN 0.004 nan 8.360 nan 0.000 0.403 294 S N 2.347 118.058 115.700 0.019 0.000 2.624 294 S HA 0.452 4.922 4.470 -0.000 0.000 0.263 294 S C 0.032 174.620 174.600 -0.019 0.000 1.287 294 S CA -0.409 57.780 58.200 -0.018 0.000 0.990 294 S CB 0.616 63.780 63.200 -0.060 0.000 0.950 294 S HN 0.484 nan 8.310 nan 0.000 0.561 295 I N 0.735 121.272 120.570 -0.056 0.000 2.841 295 I HA 0.309 4.479 4.170 -0.000 0.000 0.298 295 I C -0.212 175.868 176.117 -0.062 0.000 1.304 295 I CA -0.518 60.770 61.300 -0.019 0.000 1.019 295 I CB 2.122 40.161 38.000 0.065 0.000 1.282 295 I HN 0.786 nan 8.210 nan 0.000 0.432 296 T N 3.251 117.787 114.554 -0.030 0.000 2.868 296 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 296 T C 1.162 175.891 174.700 0.048 0.000 1.028 296 T CA 0.118 62.197 62.100 -0.035 0.000 1.059 296 T CB 1.645 70.499 68.868 -0.024 0.000 0.991 296 T HN 0.729 nan 8.240 nan 0.000 0.531 297 A N 0.992 123.868 122.820 0.093 0.000 1.940 297 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 297 A C 2.021 179.720 177.584 0.192 0.000 1.176 297 A CA 2.055 54.223 52.037 0.219 0.000 0.631 297 A CB -1.210 18.001 19.000 0.351 0.000 0.814 297 A HN 1.011 nan 8.150 nan 0.000 0.446 298 D N -0.963 119.477 120.400 0.066 0.000 2.149 298 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 298 D C 1.927 178.226 176.300 -0.003 0.000 0.972 298 D CA 1.097 55.087 54.000 -0.017 0.000 0.835 298 D CB -0.020 40.645 40.800 -0.226 0.000 0.966 298 D HN 0.344 nan 8.370 nan 0.000 0.476 299 E N -0.466 119.742 120.200 0.013 0.000 2.150 299 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 299 E C 1.848 178.490 176.600 0.070 0.000 0.985 299 E CA 0.407 56.818 56.400 0.018 0.000 0.814 299 E CB -0.367 29.342 29.700 0.015 0.000 0.752 299 E HN 0.418 nan 8.360 nan 0.000 0.466 300 F N 1.165 121.104 119.950 -0.018 0.000 2.146 300 F HA -0.168 4.358 4.527 -0.000 0.000 0.298 300 F C 2.177 177.973 175.800 -0.007 0.000 1.096 300 F CA 0.737 58.732 58.000 -0.008 0.000 1.275 300 F CB -0.180 38.823 39.000 0.005 0.000 1.008 300 F HN 0.008 nan 8.300 nan 0.000 0.480 301 L N 0.794 122.085 121.223 0.112 0.000 2.012 301 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 301 L C 2.302 179.118 176.870 -0.091 0.000 1.073 301 L CA 1.948 56.797 54.840 0.015 0.000 0.748 301 L CB -1.128 40.995 42.059 0.106 0.000 0.891 301 L HN 0.270 nan 8.230 nan 0.000 0.431 302 Q N -1.072 118.686 119.800 -0.070 0.000 2.084 302 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 302 Q C 2.235 178.165 176.000 -0.118 0.000 0.978 302 Q CA 1.916 57.668 55.803 -0.086 0.000 0.844 302 Q CB -0.270 28.427 28.738 -0.068 0.000 0.898 302 Q HN 0.683 nan 8.270 nan 0.000 0.426 303 Q N 0.457 120.168 119.800 -0.149 0.000 2.020 303 Q HA -0.199 4.140 4.340 -0.000 0.000 0.202 303 Q C 2.049 177.910 176.000 -0.232 0.000 0.982 303 Q CA 1.082 56.780 55.803 -0.175 0.000 0.838 303 Q CB 0.139 28.769 28.738 -0.181 0.000 0.899 303 Q HN 0.180 nan 8.270 nan 0.000 0.423 304 R N 0.304 120.586 120.500 -0.365 0.000 2.096 304 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 304 R C 2.387 178.575 176.300 -0.187 0.000 1.127 304 R CA 0.945 56.850 56.100 -0.325 0.000 0.968 304 R CB -0.807 29.234 30.300 -0.432 0.000 0.861 304 R HN 0.391 nan 8.270 nan 0.000 0.440 305 L N -0.075 121.051 121.223 -0.161 0.000 2.083 305 L HA -0.127 4.212 4.340 -0.000 0.000 0.209 305 L C 2.713 179.520 176.870 -0.105 0.000 1.083 305 L CA 1.265 56.031 54.840 -0.124 0.000 0.752 305 L CB -0.352 41.637 42.059 -0.116 0.000 0.899 305 L HN 0.106 nan 8.230 nan 0.000 0.433 306 R N 0.144 120.583 120.500 -0.102 0.000 2.073 306 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 306 R C 2.219 178.475 176.300 -0.073 0.000 1.134 306 R CA 1.613 57.665 56.100 -0.080 0.000 0.952 306 R CB -0.152 30.104 30.300 -0.074 0.000 0.850 306 R HN 0.394 nan 8.270 nan 0.000 0.433 307 E N -0.130 120.019 120.200 -0.085 0.000 2.153 307 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 307 E C 0.507 177.074 176.600 -0.055 0.000 0.988 307 E CA 0.707 57.067 56.400 -0.067 0.000 0.811 307 E CB 0.037 29.690 29.700 -0.078 0.000 0.746 307 E HN 0.296 nan 8.360 nan 0.000 0.466 308 I N 0.000 120.531 120.570 -0.066 0.000 2.984 308 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 308 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 308 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 308 I HN 0.000 nan 8.210 nan 0.000 0.494