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 2ijr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALEWCKNRLE ITGRSVFVDI XQQWVTGEEV PLYRHAIQQS IRLFLAGCAG DATA SEQUENCE ILKPVKCXEY PPFPRLVSHG TGSAVASNLA FQHWLDLLLK DAVLDGDTIR DATA SEQUENCE QIDRIYLQSG IASVKWETIP EGARQIITQL XARQYPDWFG VASWSSHING DATA SEQUENCE ADCWTKLGVX QEHACNCDXL XIIPTRLAIE LNGNSQLLTG VSTTHDLYSH DATA SEQUENCE LYGXAWPSGQ NIIWQRDRIN SLRLDFDSPS YPPSAELXGE LSAVFDCEIR DATA SEQUENCE HWYQEPVNGI RGYDCYDRGD HVDSGEYGAG PF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 L N 2.523 123.778 121.223 0.052 0.000 2.584 2 L HA 0.217 4.557 4.340 0.000 0.000 0.272 2 L C -0.248 176.662 176.870 0.067 0.000 1.195 2 L CA 0.863 55.713 54.840 0.017 0.000 0.920 2 L CB 0.136 42.194 42.059 -0.003 0.000 1.173 2 L HN 0.727 nan 8.230 nan 0.000 0.489 3 E N 4.900 125.095 120.200 -0.010 0.000 2.283 3 E HA 0.152 4.502 4.350 0.000 0.000 0.278 3 E C -1.084 175.526 176.600 0.015 0.000 1.027 3 E CA -0.147 56.284 56.400 0.051 0.000 0.843 3 E CB 0.812 30.510 29.700 -0.004 0.000 1.062 3 E HN 0.476 nan 8.360 nan 0.000 0.401 4 W N 1.579 122.860 121.300 -0.031 0.000 2.496 4 W HA 0.254 4.914 4.660 0.000 0.000 0.327 4 W C 0.125 176.646 176.519 0.003 0.000 1.086 4 W CA -0.548 56.794 57.345 -0.005 0.000 1.222 4 W CB 1.083 30.554 29.460 0.017 0.000 1.304 4 W HN 0.380 nan 8.180 nan 0.000 0.547 5 C N 5.182 124.605 119.300 0.204 0.000 2.347 5 C HA 0.365 4.825 4.460 0.000 0.000 0.353 5 C C 0.215 175.311 174.990 0.177 0.000 1.273 5 C CA -0.819 58.291 59.018 0.154 0.000 1.861 5 C CB -0.616 27.194 27.740 0.117 0.000 2.420 5 C HN 0.433 nan 8.230 nan 0.000 0.542 6 K N 5.703 126.180 120.400 0.128 0.000 2.349 6 K HA 0.222 4.542 4.320 0.000 0.000 0.288 6 K C -0.123 176.516 176.600 0.065 0.000 1.058 6 K CA 0.304 56.643 56.287 0.086 0.000 0.953 6 K CB 0.448 32.996 32.500 0.080 0.000 0.997 6 K HN 0.744 nan 8.250 nan 0.000 0.477 7 N N 3.330 121.959 118.700 -0.119 0.000 2.405 7 N HA 0.345 5.085 4.740 0.000 0.000 0.299 7 N C -0.461 175.026 175.510 -0.038 0.000 1.075 7 N CA -0.599 52.374 53.050 -0.128 0.000 0.884 7 N CB 1.901 40.003 38.487 -0.641 0.000 1.194 7 N HN 0.224 nan 8.380 nan 0.000 0.491 8 R N 1.752 122.397 120.500 0.242 0.000 2.513 8 R HA 0.551 4.891 4.340 0.000 0.000 0.301 8 R C -0.759 175.849 176.300 0.514 0.000 0.968 8 R CA -0.664 55.632 56.100 0.326 0.000 0.872 8 R CB 1.904 32.382 30.300 0.296 0.000 1.177 8 R HN 0.369 nan 8.270 nan 0.000 0.444 9 L N 1.560 123.046 121.223 0.437 0.000 2.346 9 L HA 0.504 4.844 4.340 0.000 0.000 0.274 9 L C -0.030 177.075 176.870 0.393 0.000 1.007 9 L CA -0.774 54.328 54.840 0.437 0.000 0.818 9 L CB 2.183 44.458 42.059 0.360 0.000 1.284 9 L HN 0.537 nan 8.230 nan 0.000 0.424 10 E N 4.022 124.471 120.200 0.414 0.000 2.185 10 E HA 0.451 4.801 4.350 0.000 0.000 0.261 10 E C -1.479 175.266 176.600 0.243 0.000 0.879 10 E CA -0.496 56.107 56.400 0.339 0.000 0.756 10 E CB 2.506 32.478 29.700 0.453 0.000 1.152 10 E HN 0.604 nan 8.360 nan 0.000 0.416 11 I N 1.863 122.545 120.570 0.187 0.000 2.797 11 I HA 0.689 4.859 4.170 0.000 0.000 0.307 11 I C -1.131 175.056 176.117 0.116 0.000 1.033 11 I CA -0.304 61.078 61.300 0.137 0.000 1.071 11 I CB 2.402 40.464 38.000 0.104 0.000 1.255 11 I HN 0.452 nan 8.210 nan 0.000 0.445 12 T N 1.667 116.280 114.554 0.098 0.000 3.159 12 T HA 0.611 4.961 4.350 0.000 0.000 0.343 12 T C -0.263 174.484 174.700 0.077 0.000 1.364 12 T CA -0.243 61.911 62.100 0.089 0.000 1.102 12 T CB 1.044 69.965 68.868 0.090 0.000 1.263 12 T HN 0.967 nan 8.240 nan 0.000 0.477 13 G N 1.273 110.124 108.800 0.084 0.000 2.583 13 G HA2 0.553 4.513 3.960 0.000 0.000 0.214 13 G HA3 0.553 4.513 3.960 0.000 0.000 0.214 13 G C -0.217 174.756 174.900 0.121 0.000 2.072 13 G CA -0.440 44.717 45.100 0.095 0.000 0.745 13 G HN 0.848 nan 8.290 nan 0.000 0.762 14 R N 0.031 120.639 120.500 0.180 0.000 2.480 14 R HA 0.544 4.884 4.340 0.000 0.000 0.306 14 R C 1.181 177.579 176.300 0.164 0.000 0.958 14 R CA 0.402 56.618 56.100 0.194 0.000 0.861 14 R CB 1.568 32.061 30.300 0.322 0.000 1.171 14 R HN 0.301 nan 8.270 nan 0.000 0.445 15 S N 2.600 118.347 115.700 0.079 0.000 2.407 15 S HA -0.233 4.237 4.470 0.000 0.000 0.244 15 S C 1.626 176.213 174.600 -0.020 0.000 1.077 15 S CA 2.325 60.543 58.200 0.029 0.000 1.159 15 S CB -0.299 62.905 63.200 0.008 0.000 1.045 15 S HN 0.479 nan 8.310 nan 0.000 0.438 16 V N 0.183 120.028 119.914 -0.114 0.000 2.515 16 V HA -0.042 4.078 4.120 0.000 0.000 0.250 16 V C 1.913 177.823 176.094 -0.306 0.000 1.058 16 V CA 2.128 64.273 62.300 -0.258 0.000 1.064 16 V CB -0.725 30.852 31.823 -0.410 0.000 0.675 16 V HN 0.627 nan 8.190 nan 0.000 0.461 17 F N -0.439 119.516 119.950 0.009 0.000 2.187 17 F HA -0.011 4.516 4.527 0.000 0.000 0.295 17 F C 2.407 178.185 175.800 -0.036 0.000 1.091 17 F CA 1.793 59.803 58.000 0.017 0.000 1.308 17 F CB -0.955 38.070 39.000 0.041 0.000 1.030 17 F HN 0.102 nan 8.300 nan 0.000 0.487 18 V N -0.012 119.976 119.914 0.124 0.000 2.759 18 V HA -0.196 3.924 4.120 0.000 0.000 0.256 18 V C 1.782 177.839 176.094 -0.062 0.000 1.080 18 V CA 2.066 64.369 62.300 0.005 0.000 1.101 18 V CB -0.437 31.407 31.823 0.035 0.000 0.698 18 V HN 0.228 nan 8.190 nan 0.000 0.477 19 D N 1.050 121.421 120.400 -0.049 0.000 2.097 19 D HA -0.046 4.594 4.640 0.000 0.000 0.197 19 D C 1.341 177.584 176.300 -0.095 0.000 0.984 19 D CA 1.720 55.675 54.000 -0.074 0.000 0.826 19 D CB -0.233 40.529 40.800 -0.063 0.000 0.973 19 D HN 0.743 nan 8.370 nan 0.000 0.460 23 Q N -0.090 119.585 119.800 -0.208 0.000 2.079 23 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 23 Q C 1.214 177.177 176.000 -0.062 0.000 0.974 23 Q CA 1.910 57.643 55.803 -0.116 0.000 0.840 23 Q CB -0.155 28.562 28.738 -0.035 0.000 0.898 23 Q HN 0.456 nan 8.270 nan 0.000 0.430 24 W N 0.590 121.762 121.300 -0.213 0.000 2.317 24 W HA -0.268 4.392 4.660 0.000 0.000 0.318 24 W C 1.884 178.272 176.519 -0.219 0.000 1.227 24 W CA 1.595 58.848 57.345 -0.154 0.000 1.269 24 W CB -0.565 28.835 29.460 -0.099 0.000 1.155 24 W HN -0.122 nan 8.180 nan 0.000 0.484 25 V N 0.170 119.889 119.914 -0.325 0.000 2.392 25 V HA -0.344 3.776 4.120 0.000 0.000 0.249 25 V C 2.032 177.833 176.094 -0.488 0.000 1.059 25 V CA 2.513 64.486 62.300 -0.545 0.000 1.051 25 V CB -1.289 30.215 31.823 -0.532 0.000 0.658 25 V HN 0.267 nan 8.190 nan 0.000 0.455 26 T N -0.956 113.357 114.554 -0.401 0.000 3.081 26 T HA 0.273 4.623 4.350 0.000 0.000 0.250 26 T C 1.351 175.950 174.700 -0.168 0.000 1.100 26 T CA 0.818 62.775 62.100 -0.239 0.000 1.038 26 T CB 0.273 69.030 68.868 -0.184 0.000 0.962 26 T HN 0.773 nan 8.240 nan 0.000 0.516 27 G N 2.079 110.758 108.800 -0.201 0.000 2.176 27 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 27 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 27 G C 0.652 175.533 174.900 -0.032 0.000 1.024 27 G CA 0.466 45.492 45.100 -0.123 0.000 0.755 27 G HN 0.529 nan 8.290 nan 0.000 0.507 28 E N -0.017 120.163 120.200 -0.035 0.000 2.107 28 E HA -0.053 4.297 4.350 0.000 0.000 0.191 28 E C 1.631 178.251 176.600 0.033 0.000 0.982 28 E CA 0.902 57.304 56.400 0.003 0.000 0.809 28 E CB 0.020 29.711 29.700 -0.015 0.000 0.756 28 E HN 0.835 nan 8.360 nan 0.000 0.459 29 E N 1.760 121.981 120.200 0.035 0.000 2.409 29 E HA 0.029 4.379 4.350 0.000 0.000 0.257 29 E C -0.011 176.604 176.600 0.026 0.000 1.150 29 E CA -0.235 56.191 56.400 0.044 0.000 0.942 29 E CB 1.097 30.847 29.700 0.083 0.000 0.979 29 E HN -0.061 nan 8.360 nan 0.000 0.447 30 V N -0.385 119.524 119.914 -0.009 0.000 2.481 30 V HA 0.461 4.581 4.120 0.000 0.000 0.286 30 V C -2.436 173.589 176.094 -0.115 0.000 1.042 30 V CA -1.988 60.271 62.300 -0.068 0.000 0.928 30 V CB 1.232 33.001 31.823 -0.090 0.000 0.986 30 V HN 0.602 nan 8.190 nan 0.000 0.462 31 P HA 0.422 nan 4.420 nan 0.000 0.234 31 P C 0.741 177.800 177.300 -0.401 0.000 1.799 31 P CA -0.347 62.651 63.100 -0.171 0.000 1.118 31 P CB 0.781 32.336 31.700 -0.242 0.000 1.827 32 L N 1.362 122.388 121.223 -0.328 0.000 2.189 32 L HA -0.231 4.109 4.340 0.000 0.000 0.214 32 L C 2.292 179.010 176.870 -0.254 0.000 1.097 32 L CA 1.645 56.209 54.840 -0.459 0.000 0.764 32 L CB -1.054 40.861 42.059 -0.241 0.000 0.900 32 L HN 0.322 nan 8.230 nan 0.000 0.436 33 Y N -1.103 119.116 120.300 -0.135 0.000 2.293 33 Y HA -0.083 4.467 4.550 0.000 0.000 0.291 33 Y C 2.459 178.334 175.900 -0.041 0.000 1.137 33 Y CA 0.469 58.528 58.100 -0.067 0.000 1.202 33 Y CB -0.635 37.796 38.460 -0.048 0.000 0.990 33 Y HN -0.116 nan 8.280 nan 0.000 0.537 34 R N 0.562 120.521 120.500 -0.902 0.000 2.193 34 R HA -0.117 4.223 4.340 0.000 0.000 0.229 34 R C 1.881 178.075 176.300 -0.176 0.000 1.110 34 R CA 1.592 57.372 56.100 -0.534 0.000 0.988 34 R CB -1.001 28.998 30.300 -0.501 0.000 0.871 34 R HN 0.704 nan 8.270 nan 0.000 0.458 35 H N -0.580 118.306 119.070 -0.306 0.000 2.343 35 H HA 0.070 4.626 4.556 0.000 0.000 0.303 35 H C 1.948 177.126 175.328 -0.250 0.000 1.068 35 H CA 0.741 56.632 56.048 -0.262 0.000 1.359 35 H CB 0.219 29.859 29.762 -0.205 0.000 1.402 35 H HN 0.214 nan 8.280 nan 0.000 0.515 36 A N 1.364 124.168 122.820 -0.026 0.000 1.908 36 A HA -0.157 4.163 4.320 0.000 0.000 0.218 36 A C 2.391 179.940 177.584 -0.057 0.000 1.181 36 A CA 1.400 53.419 52.037 -0.030 0.000 0.627 36 A CB -0.727 18.294 19.000 0.036 0.000 0.818 36 A HN 0.281 nan 8.150 nan 0.000 0.445 37 I N -0.884 119.643 120.570 -0.071 0.000 2.252 37 I HA -0.267 3.903 4.170 0.000 0.000 0.245 37 I C 2.731 178.708 176.117 -0.232 0.000 1.102 37 I CA 1.331 62.570 61.300 -0.103 0.000 1.385 37 I CB -0.464 37.492 38.000 -0.073 0.000 1.064 37 I HN 0.398 nan 8.210 nan 0.000 0.414 38 Q N 0.358 119.989 119.800 -0.282 0.000 2.167 38 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 38 Q C 2.215 177.959 176.000 -0.427 0.000 0.970 38 Q CA 1.261 56.837 55.803 -0.378 0.000 0.855 38 Q CB -0.061 28.457 28.738 -0.367 0.000 0.911 38 Q HN 0.600 nan 8.270 nan 0.000 0.438 39 Q N -0.461 119.068 119.800 -0.452 0.000 2.123 39 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 39 Q C 2.115 177.906 176.000 -0.348 0.000 0.966 39 Q CA 1.160 56.592 55.803 -0.617 0.000 0.845 39 Q CB 0.197 28.458 28.738 -0.794 0.000 0.907 39 Q HN 0.177 nan 8.270 nan 0.000 0.439 40 S N 0.583 116.171 115.700 -0.186 0.000 2.402 40 S HA -0.057 4.413 4.470 0.000 0.000 0.229 40 S C 1.862 176.391 174.600 -0.117 0.000 1.021 40 S CA 0.723 58.924 58.200 0.001 0.000 0.974 40 S CB -0.064 63.346 63.200 0.351 0.000 0.800 40 S HN 0.280 nan 8.310 nan 0.000 0.484 41 I N 1.129 121.519 120.570 -0.300 0.000 2.202 41 I HA -0.162 4.008 4.170 0.000 0.000 0.242 41 I C 2.628 178.615 176.117 -0.217 0.000 1.091 41 I CA 1.129 62.151 61.300 -0.464 0.000 1.368 41 I CB -0.227 37.230 38.000 -0.905 0.000 1.058 41 I HN 0.150 nan 8.210 nan 0.000 0.410 42 R N 0.497 120.852 120.500 -0.242 0.000 2.096 42 R HA -0.127 4.213 4.340 0.000 0.000 0.235 42 R C 2.297 178.595 176.300 -0.004 0.000 1.127 42 R CA 1.258 57.287 56.100 -0.117 0.000 0.968 42 R CB -0.308 29.817 30.300 -0.291 0.000 0.861 42 R HN 0.329 nan 8.270 nan 0.000 0.440 43 L N -0.720 120.377 121.223 -0.210 0.000 2.056 43 L HA -0.157 4.183 4.340 0.000 0.000 0.207 43 L C 2.228 178.895 176.870 -0.339 0.000 1.078 43 L CA 1.022 55.612 54.840 -0.417 0.000 0.749 43 L CB -0.389 41.021 42.059 -1.083 0.000 0.901 43 L HN 0.145 nan 8.230 nan 0.000 0.433 44 F N 0.441 120.130 119.950 -0.434 0.000 2.171 44 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 44 F C 2.086 177.969 175.800 0.139 0.000 1.090 44 F CA 1.445 59.451 58.000 0.011 0.000 1.293 44 F CB -0.100 39.002 39.000 0.169 0.000 1.013 44 F HN -0.119 nan 8.300 nan 0.000 0.486 45 L N -0.152 121.144 121.223 0.122 0.000 2.023 45 L HA -0.127 4.213 4.340 0.000 0.000 0.205 45 L C 2.889 179.771 176.870 0.020 0.000 1.073 45 L CA 1.099 56.020 54.840 0.135 0.000 0.745 45 L CB -1.305 41.014 42.059 0.434 0.000 0.900 45 L HN 0.212 nan 8.230 nan 0.000 0.435 46 A N 0.566 123.416 122.820 0.050 0.000 1.884 46 A HA -0.240 4.080 4.320 0.000 0.000 0.219 46 A C 2.367 179.781 177.584 -0.284 0.000 1.197 46 A CA 2.200 54.176 52.037 -0.102 0.000 0.637 46 A CB -1.513 17.446 19.000 -0.068 0.000 0.827 46 A HN 0.481 nan 8.150 nan 0.000 0.450 47 G N -1.468 107.136 108.800 -0.326 0.000 2.422 47 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 47 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 47 G C 1.533 176.302 174.900 -0.218 0.000 1.146 47 G CA 1.283 46.127 45.100 -0.426 0.000 0.769 47 G HN 0.551 nan 8.290 nan 0.000 0.547 48 C N 0.712 119.900 119.300 -0.188 0.000 2.450 48 C HA 0.295 4.755 4.460 0.000 0.000 0.279 48 C C 3.455 178.329 174.990 -0.193 0.000 1.335 48 C CA 0.534 59.483 59.018 -0.114 0.000 1.749 48 C CB -0.746 26.930 27.740 -0.107 0.000 1.963 48 C HN 0.561 nan 8.230 nan 0.000 0.501 49 A N -0.318 122.345 122.820 -0.262 0.000 2.015 49 A HA 0.312 4.632 4.320 0.000 0.000 0.219 49 A C 2.058 179.227 177.584 -0.692 0.000 1.163 49 A CA 1.864 53.692 52.037 -0.348 0.000 0.646 49 A CB -0.798 18.042 19.000 -0.266 0.000 0.806 49 A HN 1.232 nan 8.150 nan 0.000 0.448 50 G N -0.567 107.819 108.800 -0.690 0.000 2.175 50 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 50 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 50 G C 0.690 175.364 174.900 -0.377 0.000 0.982 50 G CA 0.297 45.000 45.100 -0.662 0.000 0.641 50 G HN 1.216 nan 8.290 nan 0.000 0.527 51 I N -1.152 119.212 120.570 -0.344 0.000 3.684 51 I HA 0.621 4.791 4.170 0.000 0.000 0.308 51 I C 0.139 176.086 176.117 -0.283 0.000 1.263 51 I CA 0.220 61.363 61.300 -0.262 0.000 1.174 51 I CB -0.226 37.638 38.000 -0.228 0.000 1.021 51 I HN 0.121 nan 8.210 nan 0.000 0.451 52 L N 1.672 122.650 121.223 -0.408 0.000 2.565 52 L HA 0.512 4.852 4.340 0.000 0.000 0.261 52 L C -1.045 175.425 176.870 -0.667 0.000 0.932 52 L CA -0.548 53.960 54.840 -0.553 0.000 0.878 52 L CB 2.409 43.970 42.059 -0.830 0.000 1.333 52 L HN 0.143 nan 8.230 nan 0.000 0.409 53 K N 2.734 122.939 120.400 -0.324 0.000 2.435 53 K HA 0.625 4.945 4.320 0.000 0.000 0.251 53 K C -2.771 173.974 176.600 0.241 0.000 0.954 53 K CA -1.988 54.266 56.287 -0.054 0.000 0.820 53 K CB 2.349 34.845 32.500 -0.007 0.000 1.292 53 K HN 0.125 nan 8.250 nan 0.000 0.436 54 P HA -0.099 nan 4.420 nan 0.000 0.269 54 P C 0.348 177.741 177.300 0.154 0.000 1.217 54 P CA -0.249 63.022 63.100 0.284 0.000 0.783 54 P CB 0.680 32.508 31.700 0.213 0.000 0.898 55 V N 1.723 121.700 119.914 0.105 0.000 2.788 55 V HA 0.134 4.254 4.120 0.000 0.000 0.241 55 V C 0.680 176.801 176.094 0.045 0.000 1.083 55 V CA 1.079 63.416 62.300 0.062 0.000 1.103 55 V CB -0.424 31.425 31.823 0.043 0.000 0.800 55 V HN 0.309 nan 8.190 nan 0.000 0.476 56 K N 0.534 120.955 120.400 0.035 0.000 2.319 56 K HA 0.230 4.550 4.320 0.000 0.000 0.265 56 K C 0.135 176.763 176.600 0.048 0.000 1.000 56 K CA 0.356 56.661 56.287 0.030 0.000 0.943 56 K CB 0.850 33.360 32.500 0.016 0.000 0.950 56 K HN 0.626 nan 8.250 nan 0.000 0.485 60 Y N 2.187 122.542 120.300 0.091 0.000 2.662 60 Y HA 0.299 4.849 4.550 0.000 0.000 0.358 60 Y C -2.319 173.656 175.900 0.124 0.000 1.041 60 Y CA -1.980 56.187 58.100 0.112 0.000 1.184 60 Y CB 1.130 39.697 38.460 0.178 0.000 1.114 60 Y HN 0.332 nan 8.280 nan 0.000 0.650 61 P HA -0.113 nan 4.420 nan 0.000 0.217 61 P C -1.565 175.578 177.300 -0.261 0.000 1.148 61 P CA 1.428 64.407 63.100 -0.201 0.000 0.828 61 P CB -0.489 31.129 31.700 -0.137 0.000 0.783 62 P HA -0.038 nan 4.420 nan 0.000 0.223 62 P C 0.066 177.428 177.300 0.103 0.000 1.151 62 P CA 1.135 64.082 63.100 -0.254 0.000 0.787 62 P CB 0.032 31.536 31.700 -0.326 0.000 0.788 63 F N -1.504 118.414 119.950 -0.054 0.000 3.020 63 F HA 0.299 4.826 4.527 0.000 0.000 0.389 63 F C -2.372 173.651 175.800 0.372 0.000 1.265 63 F CA -1.962 56.225 58.000 0.312 0.000 1.195 63 F CB 1.328 40.697 39.000 0.614 0.000 2.250 63 F HN -0.149 nan 8.300 nan 0.000 0.627 64 P HA -0.075 nan 4.420 nan 0.000 0.223 64 P C 1.376 178.682 177.300 0.011 0.000 1.144 64 P CA 1.090 64.236 63.100 0.076 0.000 0.783 64 P CB 0.078 31.780 31.700 0.004 0.000 0.771 65 R N -0.657 119.687 120.500 -0.260 0.000 2.241 65 R HA -0.013 4.327 4.340 0.000 0.000 0.224 65 R C 1.982 178.335 176.300 0.088 0.000 1.101 65 R CA 0.492 56.469 56.100 -0.205 0.000 0.995 65 R CB -0.793 29.199 30.300 -0.514 0.000 0.870 65 R HN 0.239 nan 8.270 nan 0.000 0.463 66 L N 0.142 121.546 121.223 0.301 0.000 2.465 66 L HA -0.036 4.304 4.340 0.000 0.000 0.224 66 L C 0.410 177.483 176.870 0.339 0.000 1.145 66 L CA 1.104 56.178 54.840 0.390 0.000 0.834 66 L CB 0.454 42.860 42.059 0.578 0.000 0.944 66 L HN 0.040 nan 8.230 nan 0.000 0.451 67 V N -1.254 118.833 119.914 0.287 0.000 3.293 67 V HA 0.023 4.143 4.120 0.000 0.000 0.381 67 V C 1.437 177.651 176.094 0.199 0.000 1.465 67 V CA 0.685 63.148 62.300 0.272 0.000 1.331 67 V CB 0.920 32.918 31.823 0.292 0.000 1.160 67 V HN 0.438 nan 8.190 nan 0.000 0.565 68 S N -1.677 114.141 115.700 0.196 0.000 2.527 68 S HA 0.009 4.479 4.470 0.000 0.000 0.222 68 S C 1.179 175.807 174.600 0.045 0.000 0.985 68 S CA 0.598 58.856 58.200 0.097 0.000 0.921 68 S CB -0.370 62.849 63.200 0.032 0.000 0.772 68 S HN 0.735 nan 8.310 nan 0.000 0.529 69 H N 1.839 120.919 119.070 0.017 0.000 2.538 69 H HA 0.331 4.887 4.556 0.000 0.000 0.286 69 H C 1.698 177.031 175.328 0.008 0.000 1.035 69 H CA 0.055 56.102 56.048 -0.001 0.000 1.169 69 H CB -0.290 29.458 29.762 -0.025 0.000 1.417 69 H HN 0.609 nan 8.280 nan 0.000 0.567 70 G N 1.056 109.925 108.800 0.113 0.000 2.552 70 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 70 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 70 G C -0.092 174.865 174.900 0.095 0.000 1.234 70 G CA 0.088 45.239 45.100 0.085 0.000 0.944 70 G HN 0.348 nan 8.290 nan 0.000 0.568 71 T N 0.482 115.078 114.554 0.070 0.000 2.940 71 T HA 0.739 5.089 4.350 0.000 0.000 0.288 71 T C 0.586 175.312 174.700 0.044 0.000 1.033 71 T CA 1.163 63.303 62.100 0.065 0.000 1.033 71 T CB 1.550 70.451 68.868 0.055 0.000 1.079 71 T HN 2.511 nan 8.240 nan 0.000 0.496 72 G N 1.787 110.608 108.800 0.033 0.000 2.604 72 G HA2 0.094 4.054 3.960 0.000 0.000 0.225 72 G HA3 0.094 4.054 3.960 0.000 0.000 0.225 72 G C 0.008 174.927 174.900 0.032 0.000 1.059 72 G CA -0.242 44.884 45.100 0.043 0.000 1.203 72 G HN 0.966 nan 8.290 nan 0.000 0.630 73 S N 0.007 115.718 115.700 0.019 0.000 2.617 73 S HA 0.670 5.140 4.470 0.000 0.000 0.255 73 S C 1.449 176.062 174.600 0.023 0.000 1.318 73 S CA 0.642 58.851 58.200 0.016 0.000 0.978 73 S CB 1.657 64.862 63.200 0.008 0.000 0.961 73 S HN 1.992 nan 8.310 nan 0.000 0.582 74 A N 0.612 123.444 122.820 0.020 0.000 2.640 74 A HA 0.506 4.826 4.320 0.000 0.000 0.282 74 A C 0.667 178.266 177.584 0.025 0.000 1.357 74 A CA -0.322 51.729 52.037 0.024 0.000 0.946 74 A CB -1.435 17.578 19.000 0.021 0.000 1.065 74 A HN 1.106 nan 8.150 nan 0.000 0.541 75 V N -3.372 116.555 119.914 0.022 0.000 3.385 75 V HA 0.585 4.705 4.120 0.000 0.000 0.301 75 V C 1.596 177.710 176.094 0.033 0.000 1.082 75 V CA 0.024 62.336 62.300 0.021 0.000 1.085 75 V CB 0.318 32.146 31.823 0.008 0.000 1.152 75 V HN 0.418 nan 8.190 nan 0.000 0.465 76 A N 1.105 123.943 122.820 0.031 0.000 1.902 76 A HA -0.128 4.192 4.320 0.000 0.000 0.217 76 A C 2.430 180.046 177.584 0.054 0.000 1.181 76 A CA 2.573 54.638 52.037 0.046 0.000 0.623 76 A CB -1.278 17.742 19.000 0.034 0.000 0.818 76 A HN 1.544 nan 8.150 nan 0.000 0.443 77 S N 1.766 117.484 115.700 0.029 0.000 2.370 77 S HA -0.264 4.206 4.470 0.000 0.000 0.226 77 S C 1.562 176.203 174.600 0.067 0.000 1.033 77 S CA 1.581 59.794 58.200 0.022 0.000 1.011 77 S CB -1.090 62.098 63.200 -0.021 0.000 0.852 77 S HN 0.877 nan 8.310 nan 0.000 0.457 78 N N 0.364 119.103 118.700 0.066 0.000 2.373 78 N HA 0.052 4.792 4.740 0.000 0.000 0.181 78 N C 1.473 177.078 175.510 0.157 0.000 1.082 78 N CA 0.123 53.245 53.050 0.120 0.000 0.885 78 N CB -0.169 38.357 38.487 0.066 0.000 0.977 78 N HN 0.225 nan 8.380 nan 0.000 0.462 79 L N 1.850 123.136 121.223 0.105 0.000 2.109 79 L HA 0.110 4.450 4.340 0.000 0.000 0.207 79 L C 2.671 179.605 176.870 0.106 0.000 1.086 79 L CA 1.078 55.958 54.840 0.066 0.000 0.760 79 L CB -1.178 40.923 42.059 0.070 0.000 0.910 79 L HN 0.236 nan 8.230 nan 0.000 0.437 80 A N -1.422 121.517 122.820 0.198 0.000 1.930 80 A HA -0.257 4.063 4.320 0.000 0.000 0.217 80 A C 2.238 180.009 177.584 0.312 0.000 1.175 80 A CA 1.391 53.594 52.037 0.277 0.000 0.627 80 A CB -0.874 18.249 19.000 0.205 0.000 0.815 80 A HN 0.385 nan 8.150 nan 0.000 0.443 81 F N 0.690 120.720 119.950 0.133 0.000 2.134 81 F HA -0.176 4.351 4.527 0.000 0.000 0.299 81 F C 2.498 178.434 175.800 0.227 0.000 1.097 81 F CA 1.990 60.099 58.000 0.183 0.000 1.264 81 F CB -0.314 38.744 39.000 0.098 0.000 1.001 81 F HN 0.243 nan 8.300 nan 0.000 0.479 82 Q N -0.377 119.435 119.800 0.021 0.000 2.077 82 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 82 Q C 2.241 178.169 176.000 -0.119 0.000 0.989 82 Q CA 1.896 57.624 55.803 -0.125 0.000 0.853 82 Q CB -0.788 27.854 28.738 -0.160 0.000 0.907 82 Q HN 0.582 nan 8.270 nan 0.000 0.418 83 H N -1.653 117.446 119.070 0.049 0.000 2.421 83 H HA -0.152 4.404 4.556 0.000 0.000 0.298 83 H C 1.691 177.041 175.328 0.036 0.000 1.087 83 H CA 1.090 57.164 56.048 0.043 0.000 1.330 83 H CB -0.353 29.454 29.762 0.076 0.000 1.388 83 H HN 0.404 nan 8.280 nan 0.000 0.526 84 W N 1.531 122.830 121.300 -0.001 0.000 2.381 84 W HA -0.096 4.564 4.660 0.000 0.000 0.301 84 W C 2.234 178.635 176.519 -0.196 0.000 1.205 84 W CA 0.755 58.055 57.345 -0.076 0.000 1.285 84 W CB -0.623 28.803 29.460 -0.056 0.000 1.133 84 W HN 0.014 nan 8.180 nan 0.000 0.521 85 L N 0.435 121.471 121.223 -0.313 0.000 2.079 85 L HA -0.271 4.069 4.340 0.000 0.000 0.210 85 L C 2.204 178.865 176.870 -0.349 0.000 1.081 85 L CA 1.759 56.313 54.840 -0.477 0.000 0.752 85 L CB -0.828 40.998 42.059 -0.390 0.000 0.896 85 L HN -0.043 nan 8.230 nan 0.000 0.433 86 D N 0.035 120.314 120.400 -0.202 0.000 2.092 86 D HA -0.187 4.453 4.640 0.000 0.000 0.193 86 D C 2.348 178.547 176.300 -0.168 0.000 0.994 86 D CA 1.257 55.184 54.000 -0.121 0.000 0.828 86 D CB -0.265 40.519 40.800 -0.027 0.000 0.963 86 D HN 0.275 nan 8.370 nan 0.000 0.450 87 L N 0.210 121.301 121.223 -0.220 0.000 2.042 87 L HA -0.184 4.156 4.340 0.000 0.000 0.210 87 L C 2.540 179.217 176.870 -0.322 0.000 1.076 87 L CA 0.549 55.247 54.840 -0.236 0.000 0.749 87 L CB -0.414 41.508 42.059 -0.229 0.000 0.893 87 L HN 0.062 nan 8.230 nan 0.000 0.432 88 L N -0.336 120.543 121.223 -0.573 0.000 2.083 88 L HA -0.182 4.158 4.340 0.000 0.000 0.209 88 L C 2.274 179.012 176.870 -0.220 0.000 1.083 88 L CA 1.592 56.093 54.840 -0.565 0.000 0.752 88 L CB -0.299 41.137 42.059 -1.038 0.000 0.899 88 L HN 0.119 nan 8.230 nan 0.000 0.433 89 L N -0.981 120.149 121.223 -0.155 0.000 2.291 89 L HA -0.155 4.185 4.340 0.000 0.000 0.214 89 L C 1.934 178.798 176.870 -0.009 0.000 1.120 89 L CA 1.053 55.906 54.840 0.022 0.000 0.799 89 L CB -0.209 41.863 42.059 0.022 0.000 0.925 89 L HN 0.236 nan 8.230 nan 0.000 0.446 90 K N -0.676 119.690 120.400 -0.058 0.000 2.387 90 K HA -0.013 4.307 4.320 0.000 0.000 0.198 90 K C -0.069 176.503 176.600 -0.047 0.000 1.022 90 K CA -0.038 56.222 56.287 -0.045 0.000 1.128 90 K CB 0.230 32.700 32.500 -0.050 0.000 0.853 90 K HN 0.012 nan 8.250 nan 0.000 0.523 91 D N 1.613 121.980 120.400 -0.056 0.000 2.704 91 D HA -0.208 4.432 4.640 0.000 0.000 0.232 91 D C -0.609 175.660 176.300 -0.053 0.000 1.183 91 D CA 0.537 54.505 54.000 -0.052 0.000 0.647 91 D CB -0.734 40.050 40.800 -0.028 0.000 1.013 91 D HN 0.346 nan 8.370 nan 0.000 0.415 92 A N 0.709 123.486 122.820 -0.072 0.000 2.548 92 A HA 0.359 4.679 4.320 0.000 0.000 0.247 92 A C 0.904 178.468 177.584 -0.033 0.000 1.067 92 A CA 0.024 52.029 52.037 -0.053 0.000 0.757 92 A CB 0.490 19.452 19.000 -0.063 0.000 0.996 92 A HN 0.460 nan 8.150 nan 0.000 0.504 93 V N 3.499 123.396 119.914 -0.028 0.000 2.928 93 V HA 0.001 4.121 4.120 0.000 0.000 0.307 93 V C 1.221 177.305 176.094 -0.017 0.000 1.105 93 V CA 1.204 63.491 62.300 -0.023 0.000 1.223 93 V CB -0.132 31.670 31.823 -0.035 0.000 0.930 93 V HN 1.071 nan 8.190 nan 0.000 0.499 94 L N 0.621 121.843 121.223 -0.001 0.000 4.793 94 L HA -0.154 4.186 4.340 0.000 0.000 0.404 94 L C 0.325 177.190 176.870 -0.008 0.000 1.022 94 L CA 1.486 56.332 54.840 0.011 0.000 1.242 94 L CB -1.816 40.265 42.059 0.036 0.000 2.049 94 L HN 1.101 nan 8.230 nan 0.000 0.637 95 D N -1.097 119.291 120.400 -0.020 0.000 2.567 95 D HA 0.787 5.427 4.640 0.000 0.000 0.275 95 D C 0.937 177.227 176.300 -0.017 0.000 1.195 95 D CA 0.144 54.124 54.000 -0.034 0.000 1.087 95 D CB 0.601 41.374 40.800 -0.045 0.000 1.165 95 D HN 0.466 nan 8.370 nan 0.000 0.609 96 G N -1.480 107.305 108.800 -0.025 0.000 2.610 96 G HA2 0.107 4.067 3.960 0.000 0.000 0.304 96 G HA3 0.107 4.067 3.960 0.000 0.000 0.304 96 G C -0.270 174.623 174.900 -0.013 0.000 1.309 96 G CA 0.586 45.674 45.100 -0.021 0.000 0.906 96 G HN 0.899 nan 8.290 nan 0.000 0.521 97 D N -2.290 118.103 120.400 -0.011 0.000 4.344 97 D HA -0.302 4.338 4.640 0.000 0.000 0.144 97 D C 1.930 178.228 176.300 -0.003 0.000 0.730 97 D CA 3.988 57.981 54.000 -0.011 0.000 1.156 97 D CB -1.417 39.372 40.800 -0.018 0.000 0.570 97 D HN 1.850 nan 8.370 nan 0.000 0.533 98 T N -0.598 113.954 114.554 -0.004 0.000 3.155 98 T HA -0.039 4.311 4.350 0.000 0.000 0.264 98 T C 1.610 176.324 174.700 0.024 0.000 1.160 98 T CA 1.143 63.246 62.100 0.006 0.000 1.075 98 T CB -0.254 68.612 68.868 -0.004 0.000 0.921 98 T HN 0.341 nan 8.240 nan 0.000 0.533 99 I N 1.388 121.970 120.570 0.020 0.000 2.296 99 I HA 0.159 4.329 4.170 0.000 0.000 0.242 99 I C 2.582 178.716 176.117 0.028 0.000 1.087 99 I CA 1.045 62.361 61.300 0.027 0.000 1.393 99 I CB -1.313 36.697 38.000 0.016 0.000 1.093 99 I HN 0.342 nan 8.210 nan 0.000 0.421 100 R N 1.449 121.960 120.500 0.017 0.000 2.280 100 R HA -0.117 4.223 4.340 0.000 0.000 0.207 100 R C 2.015 178.332 176.300 0.028 0.000 1.043 100 R CA 1.144 57.256 56.100 0.020 0.000 1.006 100 R CB -0.343 29.962 30.300 0.008 0.000 0.885 100 R HN 0.444 nan 8.270 nan 0.000 0.467 101 Q N -0.146 119.671 119.800 0.029 0.000 2.402 101 Q HA 0.064 4.405 4.340 0.000 0.000 0.206 101 Q C 1.465 177.513 176.000 0.081 0.000 0.919 101 Q CA 0.520 56.344 55.803 0.035 0.000 0.923 101 Q CB 0.235 28.979 28.738 0.010 0.000 1.048 101 Q HN 0.515 nan 8.270 nan 0.000 0.515 102 I N 1.652 122.280 120.570 0.097 0.000 3.030 102 I HA -0.143 4.027 4.170 0.000 0.000 0.270 102 I C 1.392 177.590 176.117 0.136 0.000 1.211 102 I CA 0.829 62.219 61.300 0.150 0.000 1.479 102 I CB 0.169 38.257 38.000 0.146 0.000 1.105 102 I HN 0.245 nan 8.210 nan 0.000 0.447 103 D N -0.265 120.197 120.400 0.103 0.000 2.367 103 D HA -0.056 4.584 4.640 0.000 0.000 0.207 103 D C 1.965 178.356 176.300 0.152 0.000 1.034 103 D CA 0.116 54.206 54.000 0.150 0.000 0.861 103 D CB -0.109 40.761 40.800 0.117 0.000 0.943 103 D HN 0.005 nan 8.370 nan 0.000 0.515 104 R N 1.579 122.139 120.500 0.100 0.000 2.080 104 R HA -0.059 4.281 4.340 0.000 0.000 0.236 104 R C 2.521 178.882 176.300 0.101 0.000 1.137 104 R CA 1.341 57.488 56.100 0.078 0.000 0.943 104 R CB -1.317 29.007 30.300 0.040 0.000 0.846 104 R HN 0.495 nan 8.270 nan 0.000 0.431 105 I N -2.401 118.247 120.570 0.131 0.000 2.493 105 I HA -0.194 3.976 4.170 0.000 0.000 0.254 105 I C 1.999 178.218 176.117 0.169 0.000 1.160 105 I CA 1.444 62.843 61.300 0.165 0.000 1.445 105 I CB -0.656 37.483 38.000 0.231 0.000 1.086 105 I HN -0.013 nan 8.210 nan 0.000 0.433 106 Y N 1.985 122.307 120.300 0.036 0.000 2.439 106 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 106 Y C 2.232 178.130 175.900 -0.003 0.000 1.130 106 Y CA 1.134 59.229 58.100 -0.008 0.000 1.254 106 Y CB -0.046 38.394 38.460 -0.033 0.000 1.000 106 Y HN 0.233 nan 8.280 nan 0.000 0.554 107 L N 0.174 121.402 121.223 0.008 0.000 2.217 107 L HA -0.001 4.339 4.340 0.000 0.000 0.211 107 L C 0.487 177.308 176.870 -0.081 0.000 1.107 107 L CA 1.659 56.468 54.840 -0.052 0.000 0.783 107 L CB -0.101 41.972 42.059 0.022 0.000 0.919 107 L HN 0.245 nan 8.230 nan 0.000 0.442 108 Q N -1.850 117.922 119.800 -0.046 0.000 3.112 108 Q HA 0.139 4.479 4.340 0.000 0.000 0.300 108 Q C 1.216 177.212 176.000 -0.007 0.000 0.760 108 Q CA 0.604 56.380 55.803 -0.045 0.000 0.979 108 Q CB 0.437 29.167 28.738 -0.014 0.000 1.512 108 Q HN 0.435 nan 8.270 nan 0.000 0.378 109 S N -0.657 115.032 115.700 -0.019 0.000 2.378 109 S HA -0.162 4.308 4.470 0.000 0.000 0.229 109 S C 1.636 176.167 174.600 -0.115 0.000 1.052 109 S CA 1.541 59.707 58.200 -0.056 0.000 1.084 109 S CB -0.560 62.584 63.200 -0.094 0.000 0.950 109 S HN 1.163 nan 8.310 nan 0.000 0.440 110 G N 1.283 109.967 108.800 -0.193 0.000 2.136 110 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 110 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 110 G C 0.522 175.303 174.900 -0.198 0.000 0.989 110 G CA 0.444 45.437 45.100 -0.179 0.000 0.682 110 G HN 1.346 nan 8.290 nan 0.000 0.522 111 I N -2.423 117.967 120.570 -0.300 0.000 3.428 111 I HA 0.558 4.728 4.170 0.000 0.000 0.286 111 I C 2.270 178.301 176.117 -0.144 0.000 1.287 111 I CA 1.081 62.293 61.300 -0.146 0.000 1.396 111 I CB -0.139 37.862 38.000 0.000 0.000 1.062 111 I HN 0.195 nan 8.210 nan 0.000 0.471 112 A N 1.481 124.057 122.820 -0.406 0.000 2.076 112 A HA -0.194 4.126 4.320 0.000 0.000 0.220 112 A C 2.356 179.930 177.584 -0.017 0.000 1.160 112 A CA 1.865 53.814 52.037 -0.147 0.000 0.653 112 A CB -0.625 18.287 19.000 -0.146 0.000 0.801 112 A HN 0.637 nan 8.150 nan 0.000 0.455 113 S N -0.738 114.949 115.700 -0.022 0.000 2.593 113 S HA 0.310 4.780 4.470 0.000 0.000 0.236 113 S C 0.208 174.850 174.600 0.070 0.000 0.991 113 S CA 0.122 58.334 58.200 0.020 0.000 0.963 113 S CB -0.582 62.608 63.200 -0.017 0.000 0.865 113 S HN 0.240 nan 8.310 nan 0.000 0.488 114 V N 1.758 121.759 119.914 0.144 0.000 2.686 114 V HA 0.466 4.586 4.120 0.000 0.000 0.295 114 V C 0.407 176.680 176.094 0.297 0.000 1.055 114 V CA -0.707 61.737 62.300 0.239 0.000 1.050 114 V CB 0.093 32.016 31.823 0.168 0.000 0.984 114 V HN 0.589 nan 8.190 nan 0.000 0.482 115 K N 1.537 122.105 120.400 0.281 0.000 3.338 115 K HA -0.211 4.109 4.320 0.000 0.000 0.292 115 K C 0.534 177.263 176.600 0.214 0.000 1.268 115 K CA 1.181 57.628 56.287 0.268 0.000 0.853 115 K CB -2.262 30.355 32.500 0.195 0.000 1.342 115 K HN 0.870 nan 8.250 nan 0.000 0.501 116 W N 2.276 123.605 121.300 0.048 0.000 2.285 116 W HA -0.259 4.401 4.660 0.000 0.000 0.290 116 W C 0.605 177.028 176.519 -0.160 0.000 1.217 116 W CA 2.251 59.494 57.345 -0.171 0.000 1.207 116 W CB 0.244 29.666 29.460 -0.062 0.000 1.136 116 W HN 0.433 nan 8.180 nan 0.000 0.546 117 E N 0.100 120.268 120.200 -0.054 0.000 3.659 117 E HA 0.070 4.420 4.350 0.000 0.000 0.217 117 E C 0.513 177.037 176.600 -0.126 0.000 1.141 117 E CA 0.177 56.442 56.400 -0.225 0.000 1.340 117 E CB -0.737 28.916 29.700 -0.078 0.000 1.295 117 E HN 0.102 nan 8.360 nan 0.000 0.434 118 T N -2.203 112.265 114.554 -0.142 0.000 3.069 118 T HA 0.333 4.683 4.350 0.000 0.000 0.252 118 T C 0.779 175.354 174.700 -0.209 0.000 1.053 118 T CA -0.293 61.725 62.100 -0.137 0.000 0.964 118 T CB -0.308 68.512 68.868 -0.081 0.000 1.005 118 T HN 0.234 nan 8.240 nan 0.000 0.532 119 I N 3.126 123.491 120.570 -0.341 0.000 2.441 119 I HA 0.288 4.458 4.170 0.000 0.000 0.287 119 I C -1.505 174.390 176.117 -0.370 0.000 1.049 119 I CA -2.611 58.442 61.300 -0.410 0.000 1.381 119 I CB 1.075 38.681 38.000 -0.656 0.000 1.409 119 I HN 0.047 nan 8.210 nan 0.000 0.523 120 P HA -0.174 nan 4.420 nan 0.000 0.281 120 P C 0.598 177.763 177.300 -0.225 0.000 1.461 120 P CA 0.484 63.459 63.100 -0.208 0.000 0.967 120 P CB 0.449 32.050 31.700 -0.164 0.000 1.357 121 E N -1.781 118.321 120.200 -0.163 0.000 2.192 121 E HA 0.252 4.602 4.350 0.000 0.000 0.196 121 E C 1.109 177.640 176.600 -0.115 0.000 0.922 121 E CA 1.195 57.514 56.400 -0.135 0.000 0.924 121 E CB -0.192 29.457 29.700 -0.085 0.000 0.911 121 E HN 0.544 nan 8.360 nan 0.000 0.478 122 G N 0.467 109.218 108.800 -0.081 0.000 2.947 122 G HA2 -0.305 3.655 3.960 0.000 0.000 0.251 122 G HA3 -0.305 3.655 3.960 0.000 0.000 0.251 122 G C 1.334 176.178 174.900 -0.094 0.000 1.481 122 G CA 0.887 45.940 45.100 -0.078 0.000 1.006 122 G HN 0.846 nan 8.290 nan 0.000 0.561 123 A N 0.189 122.911 122.820 -0.163 0.000 1.933 123 A HA 0.087 4.407 4.320 0.000 0.000 0.218 123 A C 2.337 179.782 177.584 -0.232 0.000 1.175 123 A CA 2.323 54.235 52.037 -0.208 0.000 0.628 123 A CB -0.481 18.346 19.000 -0.289 0.000 0.814 123 A HN 0.628 nan 8.150 nan 0.000 0.444 124 R N -1.061 119.241 120.500 -0.329 0.000 2.096 124 R HA -0.185 4.155 4.340 0.000 0.000 0.235 124 R C 2.441 178.724 176.300 -0.028 0.000 1.127 124 R CA 1.618 57.527 56.100 -0.318 0.000 0.968 124 R CB -0.301 29.713 30.300 -0.476 0.000 0.861 124 R HN 0.646 nan 8.270 nan 0.000 0.440 125 Q N 0.794 120.577 119.800 -0.028 0.000 2.029 125 Q HA -0.178 4.162 4.340 0.000 0.000 0.209 125 Q C 1.984 178.024 176.000 0.067 0.000 0.999 125 Q CA 1.895 57.715 55.803 0.028 0.000 0.857 125 Q CB -0.169 28.575 28.738 0.010 0.000 0.926 125 Q HN 0.325 nan 8.270 nan 0.000 0.415 126 I N -0.532 120.070 120.570 0.053 0.000 2.179 126 I HA -0.275 3.895 4.170 0.000 0.000 0.242 126 I C 2.033 178.238 176.117 0.148 0.000 1.088 126 I CA 0.999 62.353 61.300 0.090 0.000 1.357 126 I CB -0.200 37.838 38.000 0.063 0.000 1.051 126 I HN 0.252 nan 8.210 nan 0.000 0.409 127 I N 0.170 120.827 120.570 0.145 0.000 2.179 127 I HA -0.299 3.872 4.170 0.000 0.000 0.242 127 I C 2.517 178.838 176.117 0.340 0.000 1.088 127 I CA 1.642 63.100 61.300 0.264 0.000 1.357 127 I CB -0.462 37.687 38.000 0.250 0.000 1.051 127 I HN 0.194 nan 8.210 nan 0.000 0.409 128 T N -0.341 114.399 114.554 0.311 0.000 2.746 128 T HA -0.272 4.078 4.350 0.000 0.000 0.267 128 T C 1.833 176.639 174.700 0.178 0.000 1.039 128 T CA 1.533 63.780 62.100 0.245 0.000 1.142 128 T CB -0.239 68.752 68.868 0.207 0.000 0.866 128 T HN 0.419 nan 8.240 nan 0.000 0.444 129 Q N 0.094 119.990 119.800 0.160 0.000 2.046 129 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 129 Q C 0.885 176.981 176.000 0.161 0.000 0.975 129 Q CA 0.767 56.643 55.803 0.123 0.000 0.836 129 Q CB -0.264 28.536 28.738 0.103 0.000 0.896 129 Q HN 0.449 nan 8.270 nan 0.000 0.428 133 R N 0.235 120.805 120.500 0.118 0.000 2.115 133 R HA 0.095 4.435 4.340 0.000 0.000 0.226 133 R C 1.270 177.700 176.300 0.216 0.000 1.100 133 R CA 1.438 57.608 56.100 0.116 0.000 0.980 133 R CB 0.079 30.406 30.300 0.046 0.000 0.875 133 R HN 0.408 nan 8.270 nan 0.000 0.445 134 Q N -1.212 118.560 119.800 -0.047 0.000 2.188 134 Q HA 0.049 4.389 4.340 0.000 0.000 0.212 134 Q C 0.554 176.385 176.000 -0.281 0.000 0.846 134 Q CA 0.004 55.533 55.803 -0.458 0.000 0.989 134 Q CB 0.433 28.270 28.738 -1.501 0.000 1.114 134 Q HN 0.441 nan 8.270 nan 0.000 0.488 135 Y N 2.998 123.327 120.300 0.048 0.000 2.145 135 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 135 Y C -0.655 175.386 175.900 0.236 0.000 1.145 135 Y CA 1.805 60.076 58.100 0.285 0.000 1.148 135 Y CB -0.366 38.202 38.460 0.180 0.000 0.981 135 Y HN 0.141 nan 8.280 nan 0.000 0.507 136 P HA -0.073 nan 4.420 nan 0.000 0.221 136 P C 0.259 177.509 177.300 -0.084 0.000 1.150 136 P CA 1.948 64.972 63.100 -0.126 0.000 0.800 136 P CB 0.050 31.589 31.700 -0.268 0.000 0.787 137 D N -1.577 118.770 120.400 -0.088 0.000 2.213 137 D HA -0.079 4.561 4.640 0.000 0.000 0.205 137 D C 1.382 177.768 176.300 0.144 0.000 0.961 137 D CA 0.752 54.743 54.000 -0.014 0.000 0.853 137 D CB -0.410 40.358 40.800 -0.054 0.000 0.967 137 D HN 0.140 nan 8.370 nan 0.000 0.496 138 W N -0.596 120.652 121.300 -0.087 0.000 2.863 138 W HA 0.260 4.920 4.660 0.000 0.000 0.258 138 W C 0.555 176.724 176.519 -0.584 0.000 1.298 138 W CA -0.119 57.030 57.345 -0.327 0.000 1.451 138 W CB -0.477 28.732 29.460 -0.419 0.000 1.107 138 W HN -0.009 nan 8.180 nan 0.000 0.641 139 F N -0.073 119.870 119.950 -0.011 0.000 2.724 139 F HA 0.402 4.929 4.527 0.000 0.000 0.310 139 F C 1.657 177.352 175.800 -0.174 0.000 1.107 139 F CA 0.277 58.171 58.000 -0.176 0.000 1.218 139 F CB 0.140 38.822 39.000 -0.530 0.000 1.042 139 F HN -0.074 nan 8.300 nan 0.000 0.540 140 G N 1.757 110.570 108.800 0.023 0.000 2.273 140 G HA2 -0.222 3.738 3.960 0.000 0.000 0.280 140 G HA3 -0.222 3.738 3.960 0.000 0.000 0.280 140 G C -0.419 174.486 174.900 0.008 0.000 1.047 140 G CA 0.406 45.523 45.100 0.030 0.000 0.869 140 G HN 0.286 nan 8.290 nan 0.000 0.502 141 V N -0.647 119.241 119.914 -0.043 0.000 2.769 141 V HA 0.759 4.879 4.120 0.000 0.000 0.312 141 V C 1.407 177.471 176.094 -0.050 0.000 1.061 141 V CA 0.282 62.558 62.300 -0.040 0.000 0.931 141 V CB 1.660 33.438 31.823 -0.075 0.000 1.010 141 V HN 1.033 nan 8.190 nan 0.000 0.433 142 A N 3.926 126.727 122.820 -0.032 0.000 2.024 142 A HA 0.058 4.378 4.320 0.000 0.000 0.220 142 A C 0.830 178.330 177.584 -0.139 0.000 1.164 142 A CA 1.628 53.627 52.037 -0.064 0.000 0.643 142 A CB -0.363 18.618 19.000 -0.033 0.000 0.806 142 A HN 1.272 nan 8.150 nan 0.000 0.451 143 S N -2.743 112.886 115.700 -0.118 0.000 2.537 143 S HA 0.520 4.990 4.470 0.000 0.000 0.270 143 S C -0.705 173.879 174.600 -0.028 0.000 1.142 143 S CA -1.029 57.093 58.200 -0.130 0.000 0.870 143 S CB 0.545 63.750 63.200 0.009 0.000 1.112 143 S HN 0.337 nan 8.310 nan 0.000 0.466 144 W N 1.637 123.005 121.300 0.113 0.000 2.137 144 W HA 0.443 5.103 4.660 -0.000 0.000 0.344 144 W C 0.949 177.510 176.519 0.070 0.000 1.286 144 W CA -0.279 57.138 57.345 0.119 0.000 1.240 144 W CB 0.801 30.294 29.460 0.055 0.000 1.141 144 W HN 0.728 nan 8.180 nan 0.000 0.579 145 S N 0.495 116.316 115.700 0.202 0.000 2.451 145 S HA 0.201 4.671 4.470 0.000 0.000 0.301 145 S C 1.188 175.791 174.600 0.006 0.000 1.116 145 S CA -0.213 58.001 58.200 0.024 0.000 1.093 145 S CB 1.136 64.209 63.200 -0.211 0.000 1.017 145 S HN 0.401 nan 8.310 nan 0.000 0.482 146 S N 3.087 118.812 115.700 0.042 0.000 2.400 146 S HA -0.108 4.362 4.470 0.000 0.000 0.232 146 S C 0.556 175.194 174.600 0.063 0.000 1.025 146 S CA 1.050 59.275 58.200 0.041 0.000 0.993 146 S CB -0.528 62.702 63.200 0.050 0.000 0.808 146 S HN 0.901 nan 8.310 nan 0.000 0.478 147 H N 0.386 119.406 119.070 -0.083 0.000 2.679 147 H HA 0.714 5.270 4.556 0.000 0.000 0.360 147 H C -0.756 174.464 175.328 -0.180 0.000 1.105 147 H CA -1.172 54.815 56.048 -0.102 0.000 1.196 147 H CB 1.530 31.251 29.762 -0.069 0.000 1.636 147 H HN 0.407 nan 8.280 nan 0.000 0.531 148 I N 1.260 121.395 120.570 -0.725 0.000 2.828 148 I HA 0.525 4.695 4.170 0.000 0.000 0.302 148 I C -0.952 174.748 176.117 -0.695 0.000 1.101 148 I CA -1.126 59.789 61.300 -0.641 0.000 1.031 148 I CB 2.289 39.944 38.000 -0.574 0.000 1.231 148 I HN 0.436 nan 8.210 nan 0.000 0.427 149 N N 3.304 121.761 118.700 -0.405 0.000 2.609 149 N HA 0.367 5.107 4.740 0.000 0.000 0.234 149 N C 0.996 176.327 175.510 -0.297 0.000 1.001 149 N CA 0.295 53.182 53.050 -0.272 0.000 0.926 149 N CB 1.412 39.825 38.487 -0.123 0.000 1.130 149 N HN 0.953 nan 8.380 nan 0.000 0.510 150 G N 2.873 111.482 108.800 -0.318 0.000 2.703 150 G HA2 -0.391 3.569 3.960 0.000 0.000 0.222 150 G HA3 -0.391 3.569 3.960 0.000 0.000 0.222 150 G C 1.348 175.562 174.900 -1.143 0.000 1.183 150 G CA 1.417 46.167 45.100 -0.584 0.000 0.775 150 G HN 0.665 nan 8.290 nan 0.000 0.615 151 A N 0.829 122.967 122.820 -1.137 0.000 1.883 151 A HA -0.109 4.211 4.320 0.000 0.000 0.217 151 A C 2.133 179.511 177.584 -0.344 0.000 1.186 151 A CA 2.335 53.821 52.037 -0.918 0.000 0.624 151 A CB -0.557 18.220 19.000 -0.372 0.000 0.822 151 A HN 0.360 nan 8.150 nan 0.000 0.444 152 D N -0.553 119.712 120.400 -0.225 0.000 2.117 152 D HA -0.115 4.525 4.640 0.000 0.000 0.197 152 D C 2.038 178.309 176.300 -0.049 0.000 0.987 152 D CA 1.380 55.324 54.000 -0.094 0.000 0.829 152 D CB -0.717 40.041 40.800 -0.070 0.000 0.961 152 D HN 0.449 nan 8.370 nan 0.000 0.460 153 C N 0.495 119.742 119.300 -0.088 0.000 2.453 153 C HA -0.086 4.374 4.460 0.000 0.000 0.277 153 C C 2.491 177.624 174.990 0.240 0.000 1.262 153 C CA -0.173 58.880 59.018 0.058 0.000 1.718 153 C CB -1.082 26.639 27.740 -0.032 0.000 2.031 153 C HN 0.523 nan 8.230 nan 0.000 0.480 154 W N 1.335 122.564 121.300 -0.118 0.000 2.392 154 W HA -0.157 4.503 4.660 -0.000 0.000 0.279 154 W C 1.939 178.462 176.519 0.006 0.000 1.225 154 W CA 1.760 59.078 57.345 -0.045 0.000 1.233 154 W CB -0.431 28.908 29.460 -0.202 0.000 1.122 154 W HN 0.298 nan 8.180 nan 0.000 0.561 155 T N 0.621 115.204 114.554 0.048 0.000 2.732 155 T HA -0.179 4.171 4.350 0.000 0.000 0.261 155 T C 1.772 176.441 174.700 -0.051 0.000 1.040 155 T CA 1.687 63.777 62.100 -0.017 0.000 1.145 155 T CB -0.303 68.583 68.868 0.029 0.000 0.866 155 T HN 0.018 nan 8.240 nan 0.000 0.427 156 K N 0.500 120.917 120.400 0.028 0.000 2.127 156 K HA -0.058 4.262 4.320 0.000 0.000 0.208 156 K C 1.928 178.516 176.600 -0.020 0.000 1.047 156 K CA 1.173 57.498 56.287 0.063 0.000 0.927 156 K CB -0.237 32.403 32.500 0.233 0.000 0.716 156 K HN 0.295 nan 8.250 nan 0.000 0.450 157 L N -1.367 119.812 121.223 -0.073 0.000 2.418 157 L HA 0.023 4.363 4.340 0.000 0.000 0.218 157 L C 2.162 178.832 176.870 -0.333 0.000 1.125 157 L CA 0.632 55.331 54.840 -0.233 0.000 0.835 157 L CB -0.010 41.883 42.059 -0.278 0.000 0.953 157 L HN 0.285 nan 8.230 nan 0.000 0.454 158 G N -0.596 108.012 108.800 -0.320 0.000 2.623 158 G HA2 0.004 3.964 3.960 0.000 0.000 0.214 158 G HA3 0.004 3.964 3.960 0.000 0.000 0.214 158 G C 0.632 175.400 174.900 -0.221 0.000 1.138 158 G CA 0.287 45.218 45.100 -0.281 0.000 0.794 158 G HN 0.113 nan 8.290 nan 0.000 0.535 162 E N 0.320 120.327 120.200 -0.323 0.000 2.434 162 E HA 0.107 4.457 4.350 0.000 0.000 0.207 162 E C -0.599 175.908 176.600 -0.154 0.000 0.929 162 E CA 0.439 56.724 56.400 -0.192 0.000 1.001 162 E CB 0.542 30.167 29.700 -0.124 0.000 1.016 162 E HN 0.679 nan 8.360 nan 0.000 0.502 163 H N -0.902 118.161 119.070 -0.011 0.000 2.679 163 H HA 0.736 5.292 4.556 0.000 0.000 0.367 163 H C -0.701 174.603 175.328 -0.040 0.000 1.162 163 H CA -1.166 54.867 56.048 -0.025 0.000 1.181 163 H CB 1.402 31.150 29.762 -0.023 0.000 1.693 163 H HN -0.018 nan 8.280 nan 0.000 0.538 164 A N 0.980 123.838 122.820 0.064 0.000 2.269 164 A HA 0.517 4.837 4.320 0.000 0.000 0.319 164 A C 0.534 178.114 177.584 -0.007 0.000 1.110 164 A CA -0.354 51.686 52.037 0.005 0.000 0.847 164 A CB 0.233 19.233 19.000 -0.001 0.000 1.161 164 A HN 1.150 nan 8.150 nan 0.000 0.497 165 C N 1.029 120.303 119.300 -0.042 0.000 2.758 165 C HA 0.282 4.742 4.460 0.000 0.000 0.371 165 C C 0.430 175.297 174.990 -0.205 0.000 1.342 165 C CA -1.346 57.624 59.018 -0.080 0.000 2.257 165 C CB -0.768 26.930 27.740 -0.070 0.000 2.621 165 C HN 0.752 nan 8.230 nan 0.000 0.730 166 N N -0.166 118.396 118.700 -0.230 0.000 2.441 166 N HA 0.097 4.837 4.740 0.000 0.000 0.251 166 N C 0.630 175.753 175.510 -0.645 0.000 1.242 166 N CA 0.373 53.191 53.050 -0.385 0.000 0.898 166 N CB -0.109 38.226 38.487 -0.254 0.000 1.100 166 N HN 0.997 nan 8.380 nan 0.000 0.443 167 C N 0.368 118.998 119.300 -1.117 0.000 3.744 167 C HA -0.174 4.286 4.460 0.000 0.000 0.288 167 C C 1.051 175.425 174.990 -1.027 0.000 1.423 167 C CA -0.063 57.874 59.018 -1.801 0.000 2.060 167 C CB -2.658 24.283 27.740 -1.331 0.000 1.337 167 C HN 0.733 nan 8.230 nan 0.000 0.640 173 I N 4.585 125.099 120.570 -0.095 0.000 2.418 173 I HA 0.341 4.511 4.170 0.000 0.000 0.287 173 I C -2.404 173.664 176.117 -0.081 0.000 1.008 173 I CA -1.673 59.562 61.300 -0.109 0.000 1.104 173 I CB 2.146 40.050 38.000 -0.159 0.000 1.264 173 I HN -0.161 nan 8.210 nan 0.000 0.438 174 P HA 0.094 nan 4.420 nan 0.000 0.274 174 P C -0.165 177.097 177.300 -0.063 0.000 1.231 174 P CA -0.075 62.959 63.100 -0.111 0.000 0.790 174 P CB 1.233 32.877 31.700 -0.093 0.000 0.951 175 T N 1.127 115.654 114.554 -0.044 0.000 2.793 175 T HA 0.399 4.749 4.350 0.000 0.000 0.299 175 T C 0.164 174.889 174.700 0.041 0.000 1.038 175 T CA -0.605 61.532 62.100 0.063 0.000 0.948 175 T CB 0.282 69.234 68.868 0.140 0.000 1.231 175 T HN 0.507 nan 8.240 nan 0.000 0.538 176 R N 1.033 121.571 120.500 0.063 0.000 2.771 176 R HA 0.460 4.800 4.340 0.000 0.000 0.274 176 R C 0.989 177.305 176.300 0.027 0.000 0.987 176 R CA -0.921 55.195 56.100 0.028 0.000 0.908 176 R CB 0.970 31.271 30.300 0.002 0.000 1.213 176 R HN 0.581 nan 8.270 nan 0.000 0.468 177 L N 1.270 122.493 121.223 0.000 0.000 1.976 177 L HA -0.183 4.157 4.340 0.000 0.000 0.209 177 L C 2.309 179.164 176.870 -0.024 0.000 1.071 177 L CA 2.352 57.185 54.840 -0.011 0.000 0.746 177 L CB -0.464 41.558 42.059 -0.062 0.000 0.890 177 L HN 0.999 nan 8.230 nan 0.000 0.432 178 A N 0.044 122.838 122.820 -0.043 0.000 1.902 178 A HA -0.204 4.116 4.320 0.000 0.000 0.217 178 A C 2.077 179.657 177.584 -0.007 0.000 1.181 178 A CA 1.711 53.731 52.037 -0.028 0.000 0.623 178 A CB -0.748 18.255 19.000 0.005 0.000 0.818 178 A HN 0.516 nan 8.150 nan 0.000 0.443 179 I N -0.397 120.172 120.570 -0.003 0.000 2.163 179 I HA -0.234 3.936 4.170 0.000 0.000 0.243 179 I C 2.401 178.521 176.117 0.006 0.000 1.085 179 I CA 1.353 62.649 61.300 -0.007 0.000 1.347 179 I CB -0.561 37.426 38.000 -0.020 0.000 1.044 179 I HN 0.291 nan 8.210 nan 0.000 0.408 180 E N 0.631 120.849 120.200 0.029 0.000 2.118 180 E HA -0.226 4.124 4.350 0.000 0.000 0.195 180 E C 2.121 178.758 176.600 0.062 0.000 0.992 180 E CA 1.189 57.625 56.400 0.060 0.000 0.804 180 E CB -0.296 29.453 29.700 0.083 0.000 0.741 180 E HN 0.315 nan 8.360 nan 0.000 0.458 181 L N 1.383 122.621 121.223 0.024 0.000 2.109 181 L HA -0.060 4.280 4.340 0.000 0.000 0.207 181 L C 1.753 178.713 176.870 0.150 0.000 1.086 181 L CA 1.434 56.287 54.840 0.022 0.000 0.760 181 L CB -0.694 41.291 42.059 -0.123 0.000 0.910 181 L HN -0.004 nan 8.230 nan 0.000 0.437 182 N N -0.254 118.480 118.700 0.056 0.000 2.459 182 N HA -0.015 4.725 4.740 0.000 0.000 0.181 182 N C 1.342 176.883 175.510 0.052 0.000 1.046 182 N CA 0.844 53.919 53.050 0.041 0.000 0.904 182 N CB -0.125 38.371 38.487 0.014 0.000 0.964 182 N HN 0.459 nan 8.380 nan 0.000 0.444 183 G N 0.929 109.777 108.800 0.080 0.000 2.684 183 G HA2 -0.408 3.552 3.960 0.000 0.000 0.342 183 G HA3 -0.408 3.552 3.960 0.000 0.000 0.342 183 G C 0.528 175.427 174.900 -0.001 0.000 1.316 183 G CA 0.755 45.884 45.100 0.050 0.000 0.994 183 G HN 0.470 nan 8.290 nan 0.000 0.541 184 N N 1.509 120.206 118.700 -0.005 0.000 2.295 184 N HA 0.256 4.996 4.740 0.000 0.000 0.221 184 N C 0.901 176.404 175.510 -0.012 0.000 1.129 184 N CA 0.860 53.902 53.050 -0.012 0.000 0.836 184 N CB 0.395 38.875 38.487 -0.012 0.000 1.040 184 N HN 0.761 nan 8.380 nan 0.000 0.494 185 S N -0.438 115.260 115.700 -0.003 0.000 2.713 185 S HA 0.382 4.852 4.470 0.000 0.000 0.296 185 S C 0.446 175.065 174.600 0.032 0.000 1.114 185 S CA -0.440 57.770 58.200 0.017 0.000 0.997 185 S CB 1.411 64.618 63.200 0.011 0.000 1.249 185 S HN 0.045 nan 8.310 nan 0.000 0.534 186 Q N 0.034 119.869 119.800 0.057 0.000 2.115 186 Q HA 0.413 4.753 4.340 0.000 0.000 0.249 186 Q C 0.949 177.009 176.000 0.100 0.000 0.830 186 Q CA -0.187 55.657 55.803 0.070 0.000 1.104 186 Q CB 0.536 29.319 28.738 0.075 0.000 1.207 186 Q HN 0.602 nan 8.270 nan 0.000 0.464 187 L N 0.060 121.330 121.223 0.078 0.000 1.989 187 L HA -0.077 4.263 4.340 0.000 0.000 0.211 187 L C 0.000 176.961 176.870 0.151 0.000 1.071 187 L CA 1.336 56.227 54.840 0.085 0.000 0.749 187 L CB 0.255 42.285 42.059 -0.048 0.000 0.890 187 L HN 0.297 nan 8.230 nan 0.000 0.431 188 L N 0.817 122.098 121.223 0.096 0.000 2.270 188 L HA 0.162 4.502 4.340 0.000 0.000 0.286 188 L C 0.468 177.404 176.870 0.109 0.000 1.059 188 L CA 0.204 55.129 54.840 0.142 0.000 0.839 188 L CB 0.289 42.410 42.059 0.103 0.000 1.221 188 L HN 0.047 nan 8.230 nan 0.000 0.431 189 T N 1.003 115.633 114.554 0.128 0.000 2.853 189 T HA 0.439 4.789 4.350 0.000 0.000 0.298 189 T C 1.287 175.998 174.700 0.019 0.000 0.978 189 T CA 0.618 62.760 62.100 0.071 0.000 1.152 189 T CB 0.514 69.428 68.868 0.076 0.000 0.914 189 T HN 1.002 nan 8.240 nan 0.000 0.539 190 G N 3.087 111.895 108.800 0.014 0.000 2.258 190 G HA2 -0.232 3.728 3.960 0.000 0.000 0.233 190 G HA3 -0.232 3.728 3.960 0.000 0.000 0.233 190 G C 0.172 175.069 174.900 -0.006 0.000 1.006 190 G CA -0.039 45.058 45.100 -0.005 0.000 0.620 190 G HN 1.056 nan 8.290 nan 0.000 0.511 191 V N 2.020 121.937 119.914 0.005 0.000 2.686 191 V HA 0.558 4.678 4.120 0.000 0.000 0.295 191 V C 1.352 177.445 176.094 -0.001 0.000 1.055 191 V CA 0.535 62.837 62.300 0.004 0.000 1.050 191 V CB 1.524 33.361 31.823 0.024 0.000 0.984 191 V HN 0.730 nan 8.190 nan 0.000 0.482 192 S N 3.418 119.110 115.700 -0.013 0.000 2.608 192 S HA 0.283 4.753 4.470 0.000 0.000 0.261 192 S C 0.341 174.929 174.600 -0.020 0.000 1.314 192 S CA 0.019 58.208 58.200 -0.019 0.000 0.992 192 S CB 0.852 64.032 63.200 -0.034 0.000 0.935 192 S HN 1.070 nan 8.310 nan 0.000 0.564 193 T N 0.126 114.668 114.554 -0.021 0.000 2.918 193 T HA 0.312 4.662 4.350 0.000 0.000 0.283 193 T C 1.223 175.863 174.700 -0.100 0.000 1.001 193 T CA -0.231 61.849 62.100 -0.033 0.000 1.041 193 T CB 0.843 69.711 68.868 -0.001 0.000 1.028 193 T HN 0.589 nan 8.240 nan 0.000 0.511 194 T N -0.638 113.815 114.554 -0.169 0.000 2.788 194 T HA -0.184 4.166 4.350 0.000 0.000 0.268 194 T C 1.623 175.981 174.700 -0.571 0.000 1.044 194 T CA 1.980 63.801 62.100 -0.464 0.000 1.139 194 T CB -0.858 67.772 68.868 -0.395 0.000 0.867 194 T HN 0.892 nan 8.240 nan 0.000 0.454 195 H N 0.492 119.398 119.070 -0.274 0.000 2.387 195 H HA -0.068 4.488 4.556 0.000 0.000 0.299 195 H C 1.856 177.156 175.328 -0.045 0.000 1.099 195 H CA 2.136 58.121 56.048 -0.105 0.000 1.315 195 H CB -0.042 29.705 29.762 -0.024 0.000 1.380 195 H HN 0.311 nan 8.280 nan 0.000 0.513 196 D N -0.303 120.107 120.400 0.017 0.000 2.183 196 D HA -0.091 4.549 4.640 0.000 0.000 0.205 196 D C 2.219 178.524 176.300 0.007 0.000 0.962 196 D CA 0.561 54.578 54.000 0.029 0.000 0.849 196 D CB -0.298 40.531 40.800 0.047 0.000 0.978 196 D HN 0.308 nan 8.370 nan 0.000 0.488 197 L N 0.334 121.537 121.223 -0.034 0.000 1.989 197 L HA -0.191 4.149 4.340 0.000 0.000 0.211 197 L C 2.199 179.178 176.870 0.181 0.000 1.071 197 L CA 1.659 56.523 54.840 0.041 0.000 0.749 197 L CB -0.870 41.193 42.059 0.006 0.000 0.890 197 L HN 0.151 nan 8.230 nan 0.000 0.431 198 Y N -1.082 119.265 120.300 0.079 0.000 2.128 198 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 198 Y C 2.725 178.694 175.900 0.114 0.000 1.154 198 Y CA 0.701 58.927 58.100 0.210 0.000 1.149 198 Y CB -0.516 38.051 38.460 0.179 0.000 0.976 198 Y HN 0.230 nan 8.280 nan 0.000 0.505 199 S N -0.721 115.072 115.700 0.155 0.000 2.380 199 S HA -0.318 4.152 4.470 0.000 0.000 0.229 199 S C 1.659 176.291 174.600 0.054 0.000 1.043 199 S CA 1.954 60.187 58.200 0.055 0.000 1.038 199 S CB -0.541 62.647 63.200 -0.020 0.000 0.872 199 S HN 0.536 nan 8.310 nan 0.000 0.456 200 H N 0.867 119.912 119.070 -0.041 0.000 2.363 200 H HA 0.168 4.724 4.556 0.000 0.000 0.301 200 H C 1.822 177.056 175.328 -0.157 0.000 1.074 200 H CA 1.335 57.333 56.048 -0.084 0.000 1.354 200 H CB -0.226 29.491 29.762 -0.076 0.000 1.397 200 H HN 0.276 nan 8.280 nan 0.000 0.516 201 L N -1.140 119.898 121.223 -0.307 0.000 2.095 201 L HA -0.079 4.261 4.340 0.000 0.000 0.204 201 L C 1.299 177.779 176.870 -0.651 0.000 1.080 201 L CA 1.019 55.472 54.840 -0.645 0.000 0.759 201 L CB -0.195 41.262 42.059 -1.004 0.000 0.914 201 L HN 0.330 nan 8.230 nan 0.000 0.439 202 Y N -0.468 119.763 120.300 -0.116 0.000 2.481 202 Y HA 0.435 4.985 4.550 0.000 0.000 0.247 202 Y C 1.455 177.293 175.900 -0.102 0.000 1.151 202 Y CA -0.004 58.019 58.100 -0.128 0.000 1.238 202 Y CB 0.190 38.567 38.460 -0.138 0.000 1.179 202 Y HN 0.167 nan 8.280 nan 0.000 0.524 206 W N 2.802 124.125 121.300 0.037 0.000 2.521 206 W HA 0.655 5.315 4.660 0.000 0.000 0.310 206 W C -3.018 173.435 176.519 -0.109 0.000 1.000 206 W CA -1.991 55.361 57.345 0.011 0.000 1.353 206 W CB 2.120 31.593 29.460 0.022 0.000 1.276 206 W HN 0.042 nan 8.180 nan 0.000 0.417 207 P HA 0.297 nan 4.420 nan 0.000 0.213 207 P C -0.530 176.194 177.300 -0.960 0.000 1.861 207 P CA 0.346 62.920 63.100 -0.878 0.000 1.076 207 P CB 1.278 32.125 31.700 -1.421 0.000 1.867 208 S N 0.479 115.557 115.700 -1.036 0.000 2.714 208 S HA 0.814 5.284 4.470 0.000 0.000 0.280 208 S C -1.364 172.786 174.600 -0.750 0.000 1.200 208 S CA -0.171 57.408 58.200 -1.035 0.000 0.900 208 S CB 0.941 63.319 63.200 -1.369 0.000 1.235 208 S HN 0.363 nan 8.310 nan 0.000 0.512 209 G N 0.502 109.038 108.800 -0.441 0.000 2.718 209 G HA2 0.622 4.582 3.960 0.000 0.000 0.295 209 G HA3 0.622 4.582 3.960 0.000 0.000 0.295 209 G C -1.780 173.385 174.900 0.441 0.000 1.421 209 G CA -0.609 44.634 45.100 0.237 0.000 0.902 209 G HN 0.856 nan 8.290 nan 0.000 0.501 210 Q N -0.463 119.696 119.800 0.598 0.000 2.495 210 Q HA 0.657 4.997 4.340 0.000 0.000 0.283 210 Q C 0.108 176.221 176.000 0.189 0.000 1.097 210 Q CA -1.056 54.924 55.803 0.295 0.000 0.836 210 Q CB 1.435 30.238 28.738 0.107 0.000 1.426 210 Q HN 0.417 nan 8.270 nan 0.000 0.459 211 N N -0.397 118.351 118.700 0.079 0.000 2.738 211 N HA -0.162 4.578 4.740 0.000 0.000 0.249 211 N C -1.473 174.129 175.510 0.152 0.000 1.047 211 N CA 0.358 53.449 53.050 0.067 0.000 0.707 211 N CB -1.097 37.397 38.487 0.012 0.000 0.937 211 N HN 0.711 nan 8.380 nan 0.000 0.545 212 I N 1.199 121.873 120.570 0.173 0.000 2.587 212 I HA 0.127 4.297 4.170 0.000 0.000 0.284 212 I C 1.115 177.364 176.117 0.220 0.000 1.134 212 I CA 0.242 61.677 61.300 0.224 0.000 1.410 212 I CB 0.289 38.383 38.000 0.157 0.000 1.392 212 I HN 0.284 nan 8.210 nan 0.000 0.545 213 I N 7.921 128.638 120.570 0.246 0.000 2.647 213 I HA 0.618 4.788 4.170 0.000 0.000 0.295 213 I C -1.391 174.895 176.117 0.281 0.000 1.078 213 I CA -0.336 61.067 61.300 0.172 0.000 1.048 213 I CB 1.568 39.609 38.000 0.069 0.000 1.239 213 I HN 0.757 nan 8.210 nan 0.000 0.421 214 W N 5.354 126.687 121.300 0.054 0.000 3.042 214 W HA 0.593 5.253 4.660 0.000 0.000 0.342 214 W C -2.370 174.174 176.519 0.042 0.000 1.240 214 W CA -0.807 56.574 57.345 0.059 0.000 1.166 214 W CB 1.611 31.103 29.460 0.052 0.000 1.469 214 W HN 0.558 nan 8.180 nan 0.000 0.579 215 Q N 2.013 122.040 119.800 0.378 0.000 2.371 215 Q HA 0.133 4.473 4.340 0.000 0.000 0.244 215 Q C -0.737 175.442 176.000 0.298 0.000 0.882 215 Q CA -0.732 55.170 55.803 0.164 0.000 0.866 215 Q CB 2.325 31.106 28.738 0.071 0.000 1.399 215 Q HN 0.337 nan 8.270 nan 0.000 0.432 216 R N 2.246 122.942 120.500 0.327 0.000 2.357 216 R HA 0.023 4.363 4.340 0.000 0.000 0.330 216 R C 0.492 176.871 176.300 0.132 0.000 1.102 216 R CA 0.417 56.661 56.100 0.241 0.000 0.974 216 R CB -0.024 30.426 30.300 0.250 0.000 1.002 216 R HN 0.693 nan 8.270 nan 0.000 0.463 217 D N 2.174 122.645 120.400 0.118 0.000 2.305 217 D HA 0.046 4.686 4.640 0.000 0.000 0.206 217 D C -0.313 176.026 176.300 0.066 0.000 0.974 217 D CA 0.636 54.687 54.000 0.084 0.000 0.871 217 D CB 0.633 41.489 40.800 0.095 0.000 0.947 217 D HN 0.330 nan 8.370 nan 0.000 0.516 218 R N -0.186 120.357 120.500 0.070 0.000 3.321 218 R HA 0.053 4.393 4.340 0.000 0.000 0.271 218 R C 0.471 176.811 176.300 0.066 0.000 0.994 218 R CA -0.523 55.612 56.100 0.058 0.000 0.920 218 R CB 0.219 30.551 30.300 0.054 0.000 1.271 218 R HN -0.169 nan 8.270 nan 0.000 0.531 219 I N 1.455 122.059 120.570 0.056 0.000 2.530 219 I HA -0.165 4.005 4.170 0.000 0.000 0.257 219 I C 0.359 176.510 176.117 0.057 0.000 1.179 219 I CA 1.796 63.129 61.300 0.055 0.000 1.440 219 I CB -0.071 37.954 38.000 0.042 0.000 1.087 219 I HN 0.586 nan 8.210 nan 0.000 0.440 220 N N 0.934 119.670 118.700 0.061 0.000 2.521 220 N HA 0.001 4.741 4.740 0.000 0.000 0.188 220 N C -0.361 175.197 175.510 0.079 0.000 1.146 220 N CA 0.207 53.299 53.050 0.069 0.000 0.893 220 N CB 0.026 38.552 38.487 0.065 0.000 0.975 220 N HN 0.135 nan 8.380 nan 0.000 0.451 221 S N -0.140 115.610 115.700 0.084 0.000 2.614 221 S HA 0.488 4.958 4.470 0.000 0.000 0.275 221 S C -1.712 172.957 174.600 0.114 0.000 1.161 221 S CA -0.710 57.548 58.200 0.098 0.000 0.969 221 S CB 0.588 63.844 63.200 0.094 0.000 1.059 221 S HN 0.031 nan 8.310 nan 0.000 0.482 222 L N 4.817 126.116 121.223 0.126 0.000 2.381 222 L HA 0.631 4.971 4.340 0.000 0.000 0.274 222 L C -0.766 176.217 176.870 0.188 0.000 0.988 222 L CA -0.618 54.316 54.840 0.157 0.000 0.824 222 L CB 1.629 43.751 42.059 0.106 0.000 1.263 222 L HN 0.648 nan 8.230 nan 0.000 0.410 223 R N 4.165 124.798 120.500 0.222 0.000 2.338 223 R HA 0.581 4.921 4.340 0.000 0.000 0.317 223 R C -1.335 175.137 176.300 0.288 0.000 0.968 223 R CA -0.836 55.402 56.100 0.230 0.000 0.849 223 R CB 2.251 32.658 30.300 0.178 0.000 1.128 223 R HN 0.279 nan 8.270 nan 0.000 0.448 224 L N 2.680 124.082 121.223 0.299 0.000 2.385 224 L HA 0.481 4.821 4.340 0.000 0.000 0.273 224 L C -1.372 175.706 176.870 0.346 0.000 0.990 224 L CA -0.402 54.648 54.840 0.350 0.000 0.821 224 L CB 1.898 44.166 42.059 0.349 0.000 1.279 224 L HN 0.510 nan 8.230 nan 0.000 0.412 225 D N 4.692 125.288 120.400 0.327 0.000 2.457 225 D HA 0.727 5.367 4.640 0.000 0.000 0.240 225 D C -1.113 175.404 176.300 0.361 0.000 1.041 225 D CA 0.415 54.567 54.000 0.253 0.000 0.861 225 D CB 2.110 43.010 40.800 0.166 0.000 1.394 225 D HN 0.414 nan 8.370 nan 0.000 0.473 226 F N -1.706 118.366 119.950 0.204 0.000 2.725 226 F HA 0.363 4.890 4.527 -0.000 0.000 0.309 226 F C -1.709 174.238 175.800 0.244 0.000 1.132 226 F CA -1.054 57.062 58.000 0.194 0.000 0.957 226 F CB 1.245 40.348 39.000 0.171 0.000 1.286 226 F HN -0.099 nan 8.300 nan 0.000 0.440 227 D N 2.371 123.048 120.400 0.462 0.000 2.198 227 D HA 0.462 5.102 4.640 0.000 0.000 0.245 227 D C -0.661 176.149 176.300 0.850 0.000 1.079 227 D CA -0.006 54.286 54.000 0.485 0.000 0.854 227 D CB 2.097 43.102 40.800 0.342 0.000 1.148 227 D HN 0.737 nan 8.370 nan 0.000 0.456 228 S N 1.012 117.121 115.700 0.682 0.000 2.607 228 S HA 0.700 5.170 4.470 0.000 0.000 0.303 228 S C -2.924 171.711 174.600 0.059 0.000 1.086 228 S CA -1.813 56.725 58.200 0.564 0.000 0.995 228 S CB 2.171 65.654 63.200 0.471 0.000 1.084 228 S HN 0.037 nan 8.310 nan 0.000 0.507 229 P HA 0.336 nan 4.420 nan 0.000 0.276 229 P C 0.403 177.453 177.300 -0.416 0.000 1.253 229 P CA 0.398 62.943 63.100 -0.925 0.000 0.766 229 P CB 0.842 32.066 31.700 -0.793 0.000 0.845 230 S N 0.898 116.309 115.700 -0.482 0.000 1.706 230 S HA -0.258 4.212 4.470 0.000 0.000 0.229 230 S C 0.255 174.475 174.600 -0.634 0.000 0.861 230 S CA 1.572 59.438 58.200 -0.557 0.000 1.488 230 S CB -1.965 60.861 63.200 -0.623 0.000 1.943 230 S HN 0.569 nan 8.310 nan 0.000 0.533 231 Y N 2.410 122.694 120.300 -0.027 0.000 2.536 231 Y HA 0.588 5.138 4.550 0.000 0.000 0.347 231 Y C -2.513 173.400 175.900 0.021 0.000 1.000 231 Y CA -2.426 55.673 58.100 -0.001 0.000 1.051 231 Y CB 1.353 39.806 38.460 -0.012 0.000 1.259 231 Y HN 0.067 nan 8.280 nan 0.000 0.468 232 P HA 0.183 nan 4.420 nan 0.000 0.274 232 P C -2.694 174.674 177.300 0.112 0.000 1.246 232 P CA -1.666 61.494 63.100 0.101 0.000 0.795 232 P CB 0.068 31.659 31.700 -0.182 0.000 1.006 233 P HA 0.088 nan 4.420 nan 0.000 0.269 233 P C 0.126 177.417 177.300 -0.014 0.000 1.209 233 P CA 0.210 63.356 63.100 0.076 0.000 0.776 233 P CB 0.104 31.845 31.700 0.068 0.000 0.876 234 S N 1.371 117.044 115.700 -0.046 0.000 2.553 234 S HA -0.002 4.468 4.470 0.000 0.000 0.293 234 S C 1.763 176.280 174.600 -0.138 0.000 1.296 234 S CA 0.351 58.493 58.200 -0.096 0.000 1.046 234 S CB 0.043 63.169 63.200 -0.123 0.000 0.810 234 S HN 0.558 nan 8.310 nan 0.000 0.505 235 A N 3.137 125.898 122.820 -0.098 0.000 1.884 235 A HA -0.228 4.092 4.320 0.000 0.000 0.219 235 A C 1.989 179.437 177.584 -0.226 0.000 1.197 235 A CA 2.324 54.288 52.037 -0.121 0.000 0.637 235 A CB -1.025 17.951 19.000 -0.041 0.000 0.827 235 A HN 0.929 nan 8.150 nan 0.000 0.450 236 E N -0.678 119.420 120.200 -0.170 0.000 2.086 236 E HA -0.188 4.162 4.350 0.000 0.000 0.205 236 E C 1.043 177.497 176.600 -0.243 0.000 1.027 236 E CA 1.259 57.546 56.400 -0.188 0.000 0.830 236 E CB -0.343 29.242 29.700 -0.192 0.000 0.751 236 E HN 0.560 nan 8.360 nan 0.000 0.456 240 E N 0.953 120.974 120.200 -0.299 0.000 2.051 240 E HA 0.012 4.362 4.350 0.000 0.000 0.192 240 E C 2.594 178.981 176.600 -0.356 0.000 0.991 240 E CA 0.673 56.901 56.400 -0.286 0.000 0.799 240 E CB -0.265 29.275 29.700 -0.267 0.000 0.748 240 E HN 0.423 nan 8.360 nan 0.000 0.449 241 L N 1.097 122.087 121.223 -0.388 0.000 2.011 241 L HA -0.326 4.014 4.340 0.000 0.000 0.225 241 L C 2.630 179.327 176.870 -0.288 0.000 1.084 241 L CA 2.258 56.854 54.840 -0.406 0.000 0.791 241 L CB -0.632 41.229 42.059 -0.331 0.000 0.898 241 L HN 0.227 nan 8.230 nan 0.000 0.440 242 S N -1.058 114.519 115.700 -0.206 0.000 2.453 242 S HA -0.062 4.408 4.470 0.000 0.000 0.231 242 S C 1.917 176.432 174.600 -0.142 0.000 1.005 242 S CA 0.700 58.837 58.200 -0.105 0.000 0.949 242 S CB -0.140 63.035 63.200 -0.042 0.000 0.774 242 S HN 0.428 nan 8.310 nan 0.000 0.510 243 A N 1.623 124.324 122.820 -0.198 0.000 1.854 243 A HA 0.177 4.497 4.320 0.000 0.000 0.214 243 A C 2.390 179.807 177.584 -0.278 0.000 1.192 243 A CA 1.312 53.225 52.037 -0.206 0.000 0.611 243 A CB -1.137 17.750 19.000 -0.189 0.000 0.832 243 A HN 0.412 nan 8.150 nan 0.000 0.442 244 V N -1.114 118.558 119.914 -0.404 0.000 2.332 244 V HA -0.240 3.880 4.120 0.000 0.000 0.248 244 V C 1.893 177.658 176.094 -0.549 0.000 1.055 244 V CA 1.869 63.827 62.300 -0.569 0.000 1.038 244 V CB -0.805 30.482 31.823 -0.894 0.000 0.651 244 V HN 0.601 nan 8.190 nan 0.000 0.450 245 F N -0.770 119.043 119.950 -0.228 0.000 2.645 245 F HA 0.256 4.783 4.527 0.000 0.000 0.300 245 F C 0.892 176.548 175.800 -0.241 0.000 1.115 245 F CA -0.147 57.751 58.000 -0.170 0.000 1.355 245 F CB -0.332 38.566 39.000 -0.169 0.000 1.026 245 F HN 0.128 nan 8.300 nan 0.000 0.536 246 D N 1.263 121.525 120.400 -0.230 0.000 2.859 246 D HA -0.240 4.400 4.640 0.000 0.000 0.215 246 D C -0.297 175.859 176.300 -0.239 0.000 1.253 246 D CA 0.653 54.433 54.000 -0.368 0.000 0.673 246 D CB -0.459 39.862 40.800 -0.798 0.000 0.941 246 D HN 0.398 nan 8.370 nan 0.000 0.394 247 C N -0.483 118.768 119.300 -0.083 0.000 3.259 247 C HA 0.747 5.207 4.460 0.000 0.000 0.328 247 C C -0.204 174.791 174.990 0.009 0.000 1.425 247 C CA -1.143 57.868 59.018 -0.012 0.000 1.465 247 C CB 2.016 29.784 27.740 0.046 0.000 1.890 247 C HN 0.376 nan 8.230 nan 0.000 0.450 248 E N 0.669 120.892 120.200 0.038 0.000 2.133 248 E HA 0.604 4.954 4.350 0.000 0.000 0.274 248 E C -1.286 175.362 176.600 0.080 0.000 0.930 248 E CA -0.303 56.130 56.400 0.055 0.000 0.770 248 E CB 0.961 30.694 29.700 0.055 0.000 1.104 248 E HN 0.647 nan 8.360 nan 0.000 0.403 249 I N 4.864 125.492 120.570 0.096 0.000 2.355 249 I HA 0.360 4.530 4.170 0.000 0.000 0.288 249 I C 0.054 176.229 176.117 0.096 0.000 0.999 249 I CA -0.710 60.659 61.300 0.114 0.000 1.163 249 I CB 1.431 39.490 38.000 0.098 0.000 1.316 249 I HN 0.282 nan 8.210 nan 0.000 0.454 250 R N 3.942 124.484 120.500 0.069 0.000 2.229 250 R HA 0.372 4.712 4.340 0.000 0.000 0.328 250 R C -0.756 175.453 176.300 -0.152 0.000 1.009 250 R CA -0.778 55.234 56.100 -0.148 0.000 0.864 250 R CB 1.061 31.326 30.300 -0.058 0.000 1.085 250 R HN 0.447 nan 8.270 nan 0.000 0.453 251 H N 3.528 122.284 119.070 -0.524 0.000 2.685 251 H HA 0.236 4.792 4.556 0.000 0.000 0.307 251 H C -1.191 173.968 175.328 -0.282 0.000 1.017 251 H CA -0.763 55.186 56.048 -0.165 0.000 1.237 251 H CB 0.554 30.350 29.762 0.057 0.000 1.409 251 H HN 0.520 nan 8.280 nan 0.000 0.488 252 W N 7.403 128.752 121.300 0.082 0.000 2.433 252 W HA 0.284 4.944 4.660 0.000 0.000 0.315 252 W C -0.893 175.658 176.519 0.053 0.000 1.087 252 W CA -0.763 56.584 57.345 0.002 0.000 1.205 252 W CB 0.939 30.394 29.460 -0.009 0.000 1.288 252 W HN 0.596 nan 8.180 nan 0.000 0.504 253 Y N -0.042 120.381 120.300 0.205 0.000 2.524 253 Y HA 0.659 5.209 4.550 0.000 0.000 0.347 253 Y C -0.917 175.060 175.900 0.129 0.000 1.005 253 Y CA -1.355 56.795 58.100 0.083 0.000 1.025 253 Y CB 1.820 40.196 38.460 -0.139 0.000 1.275 253 Y HN 0.385 nan 8.280 nan 0.000 0.460 254 Q N 2.333 122.251 119.800 0.196 0.000 2.313 254 Q HA 0.213 4.553 4.340 0.000 0.000 0.255 254 Q C -2.027 174.001 176.000 0.045 0.000 0.944 254 Q CA -0.502 55.290 55.803 -0.019 0.000 0.881 254 Q CB 2.434 31.039 28.738 -0.221 0.000 1.375 254 Q HN 0.856 nan 8.270 nan 0.000 0.422 255 E N 4.726 124.949 120.200 0.039 0.000 2.373 255 E HA 0.289 4.639 4.350 0.000 0.000 0.251 255 E C -2.313 174.284 176.600 -0.006 0.000 0.923 255 E CA -1.894 54.519 56.400 0.022 0.000 0.798 255 E CB 1.764 31.470 29.700 0.011 0.000 1.303 255 E HN 0.302 nan 8.360 nan 0.000 0.412 256 P HA -0.145 nan 4.420 nan 0.000 0.216 256 P C 1.431 178.723 177.300 -0.013 0.000 1.153 256 P CA 0.785 63.868 63.100 -0.029 0.000 0.858 256 P CB 0.404 32.085 31.700 -0.031 0.000 0.789 257 V N 0.105 120.014 119.914 -0.008 0.000 2.343 257 V HA -0.198 3.922 4.120 0.000 0.000 0.247 257 V C 1.771 177.863 176.094 -0.003 0.000 1.051 257 V CA 1.813 64.110 62.300 -0.005 0.000 1.036 257 V CB -1.103 30.718 31.823 -0.003 0.000 0.654 257 V HN 0.225 nan 8.190 nan 0.000 0.451 258 N N -0.038 118.657 118.700 -0.009 0.000 2.336 258 N HA 0.109 4.849 4.740 0.000 0.000 0.189 258 N C 1.329 176.860 175.510 0.036 0.000 1.113 258 N CA 0.803 53.859 53.050 0.010 0.000 0.858 258 N CB 0.772 39.253 38.487 -0.010 0.000 0.970 258 N HN 0.585 nan 8.380 nan 0.000 0.471 259 G N 2.391 111.205 108.800 0.024 0.000 2.273 259 G HA2 -0.232 3.728 3.960 0.000 0.000 0.280 259 G HA3 -0.232 3.728 3.960 0.000 0.000 0.280 259 G C 0.098 175.035 174.900 0.062 0.000 1.047 259 G CA 0.004 45.121 45.100 0.029 0.000 0.869 259 G HN 0.424 nan 8.290 nan 0.000 0.502 260 I N -1.188 119.434 120.570 0.087 0.000 2.312 260 I HA 0.770 4.940 4.170 0.000 0.000 0.290 260 I C 0.267 176.470 176.117 0.144 0.000 1.008 260 I CA -0.880 60.526 61.300 0.176 0.000 1.226 260 I CB 0.900 39.062 38.000 0.269 0.000 1.371 260 I HN 0.418 nan 8.210 nan 0.000 0.468 261 R N 4.257 124.796 120.500 0.066 0.000 2.774 261 R HA 0.961 5.301 4.340 0.000 0.000 0.272 261 R C -0.656 175.442 176.300 -0.336 0.000 1.000 261 R CA -0.948 55.064 56.100 -0.146 0.000 0.906 261 R CB 2.294 32.475 30.300 -0.199 0.000 1.227 261 R HN 0.848 nan 8.270 nan 0.000 0.468 262 G N 0.146 108.520 108.800 -0.709 0.000 2.356 262 G HA2 0.375 4.335 3.960 0.000 0.000 0.294 262 G HA3 0.375 4.335 3.960 0.000 0.000 0.294 262 G C -2.515 172.067 174.900 -0.530 0.000 1.423 262 G CA -0.712 43.931 45.100 -0.762 0.000 0.806 262 G HN 0.601 nan 8.290 nan 0.000 0.527 263 Y N 0.620 120.700 120.300 -0.366 0.000 2.433 263 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 263 Y C -1.586 174.210 175.900 -0.173 0.000 1.026 263 Y CA -0.841 57.023 58.100 -0.393 0.000 1.037 263 Y CB 2.243 40.441 38.460 -0.436 0.000 1.245 263 Y HN 0.513 nan 8.280 nan 0.000 0.443 264 D N 4.815 124.667 120.400 -0.914 0.000 2.819 264 D HA 0.297 4.937 4.640 0.000 0.000 0.232 264 D C -1.540 174.174 176.300 -0.977 0.000 1.160 264 D CA -0.247 53.373 54.000 -0.633 0.000 0.858 264 D CB 2.487 43.226 40.800 -0.102 0.000 1.610 264 D HN 0.652 nan 8.370 nan 0.000 0.481 265 C N 2.933 121.787 119.300 -0.744 0.000 2.355 265 C HA 0.658 5.118 4.460 0.000 0.000 0.332 265 C C -1.220 173.474 174.990 -0.493 0.000 1.255 265 C CA -0.338 58.398 59.018 -0.470 0.000 1.792 265 C CB -0.721 26.913 27.740 -0.177 0.000 2.300 265 C HN 0.498 nan 8.230 nan 0.000 0.515 266 Y N 3.147 123.418 120.300 -0.049 0.000 2.425 266 Y HA 0.532 5.082 4.550 0.000 0.000 0.344 266 Y C -0.108 175.774 175.900 -0.030 0.000 0.969 266 Y CA -0.540 57.544 58.100 -0.028 0.000 1.052 266 Y CB 1.416 39.818 38.460 -0.096 0.000 1.215 266 Y HN 0.614 nan 8.280 nan 0.000 0.451 267 D N 2.260 122.722 120.400 0.104 0.000 2.696 267 D HA 0.312 4.952 4.640 0.000 0.000 0.251 267 D C -0.403 175.907 176.300 0.016 0.000 1.188 267 D CA -0.863 53.164 54.000 0.044 0.000 0.876 267 D CB 0.898 41.710 40.800 0.021 0.000 1.334 267 D HN 0.604 nan 8.370 nan 0.000 0.540 268 R N 2.512 123.002 120.500 -0.017 0.000 3.387 268 R HA -0.210 4.130 4.340 0.000 0.000 0.254 268 R C 1.086 177.352 176.300 -0.056 0.000 1.006 268 R CA 1.168 57.230 56.100 -0.063 0.000 0.677 268 R CB -1.505 28.751 30.300 -0.072 0.000 1.063 268 R HN 0.833 nan 8.270 nan 0.000 0.453 269 G N -1.498 107.279 108.800 -0.038 0.000 2.194 269 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 269 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 269 G C -0.305 174.604 174.900 0.016 0.000 0.987 269 G CA 0.070 45.144 45.100 -0.044 0.000 0.635 269 G HN 0.464 nan 8.290 nan 0.000 0.520 270 D N -0.074 120.357 120.400 0.051 0.000 2.192 270 D HA 0.461 5.101 4.640 0.000 0.000 0.246 270 D C -0.486 175.899 176.300 0.140 0.000 1.042 270 D CA -0.593 53.452 54.000 0.076 0.000 0.847 270 D CB 0.791 41.609 40.800 0.030 0.000 1.186 270 D HN 0.076 nan 8.370 nan 0.000 0.461 271 H N 3.885 122.960 119.070 0.007 0.000 3.118 271 H HA 0.156 4.712 4.556 0.000 0.000 0.266 271 H C 1.225 176.456 175.328 -0.162 0.000 1.465 271 H CA -0.310 55.662 56.048 -0.127 0.000 1.460 271 H CB -0.184 29.540 29.762 -0.063 0.000 1.661 271 H HN 0.180 nan 8.280 nan 0.000 0.516 272 V N 1.102 120.977 119.914 -0.064 0.000 2.649 272 V HA 0.114 4.234 4.120 0.000 0.000 0.248 272 V C 0.539 176.545 176.094 -0.147 0.000 1.054 272 V CA 1.205 63.448 62.300 -0.094 0.000 1.073 272 V CB -0.112 31.684 31.823 -0.045 0.000 0.699 272 V HN 0.698 nan 8.190 nan 0.000 0.463 273 D N -0.303 119.976 120.400 -0.202 0.000 2.725 273 D HA 0.404 5.044 4.640 0.000 0.000 0.292 273 D C -0.897 175.269 176.300 -0.223 0.000 1.288 273 D CA 0.393 54.262 54.000 -0.218 0.000 0.784 273 D CB 1.307 42.061 40.800 -0.076 0.000 1.308 273 D HN 0.485 nan 8.370 nan 0.000 0.429 274 S N -1.491 114.129 115.700 -0.133 0.000 2.667 274 S HA 0.994 5.464 4.470 0.000 0.000 0.292 274 S C 0.039 174.707 174.600 0.113 0.000 1.126 274 S CA -0.198 58.005 58.200 0.005 0.000 0.881 274 S CB 2.111 65.315 63.200 0.008 0.000 1.132 274 S HN 1.288 nan 8.310 nan 0.000 0.492 275 G N -0.254 108.660 108.800 0.190 0.000 2.489 275 G HA2 0.517 4.477 3.960 0.000 0.000 0.305 275 G HA3 0.517 4.477 3.960 0.000 0.000 0.305 275 G C -1.897 173.069 174.900 0.110 0.000 1.311 275 G CA -0.855 44.318 45.100 0.120 0.000 0.813 275 G HN 0.752 nan 8.290 nan 0.000 0.480 276 E N -0.791 119.447 120.200 0.064 0.000 2.373 276 E HA 0.288 4.638 4.350 0.000 0.000 0.263 276 E C -1.189 175.479 176.600 0.113 0.000 1.073 276 E CA -0.371 56.076 56.400 0.078 0.000 0.894 276 E CB 1.494 31.228 29.700 0.056 0.000 1.008 276 E HN 0.402 nan 8.360 nan 0.000 0.420 277 Y N 1.450 121.766 120.300 0.028 0.000 2.452 277 Y HA 0.229 4.779 4.550 0.000 0.000 0.348 277 Y C 0.991 176.946 175.900 0.092 0.000 0.985 277 Y CA -0.090 58.071 58.100 0.102 0.000 1.214 277 Y CB 0.611 39.090 38.460 0.032 0.000 1.136 277 Y HN 0.645 nan 8.280 nan 0.000 0.523 278 G N 4.397 113.132 108.800 -0.108 0.000 2.464 278 G HA2 0.053 4.013 3.960 0.000 0.000 0.214 278 G HA3 0.053 4.013 3.960 0.000 0.000 0.214 278 G C 0.571 175.485 174.900 0.024 0.000 1.218 278 G CA 0.642 45.722 45.100 -0.034 0.000 0.794 278 G HN 0.784 nan 8.290 nan 0.000 0.542 279 A N -0.857 121.927 122.820 -0.061 0.000 2.378 279 A HA 0.734 5.054 4.320 0.000 0.000 0.293 279 A C 0.314 177.572 177.584 -0.543 0.000 1.250 279 A CA 0.154 51.978 52.037 -0.354 0.000 0.915 279 A CB 0.692 19.632 19.000 -0.101 0.000 1.402 279 A HN 1.088 nan 8.150 nan 0.000 0.502 280 G N 0.747 108.936 108.800 -1.020 0.000 2.730 280 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 280 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 280 G C -2.931 171.440 174.900 -0.883 0.000 1.456 280 G CA -0.975 43.430 45.100 -1.158 0.000 0.996 280 G HN 0.510 nan 8.290 nan 0.000 0.528 281 P HA 0.478 nan 4.420 nan 0.000 0.291 281 P C 0.467 177.672 177.300 -0.160 0.000 1.340 281 P CA -0.194 62.758 63.100 -0.246 0.000 0.799 281 P CB 0.313 31.916 31.700 -0.162 0.000 0.917 282 F N 0.000 119.874 119.950 -0.126 0.000 2.286 282 F HA 0.000 4.527 4.527 0.000 0.000 0.279 282 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 282 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 282 F HN 0.000 nan 8.300 nan 0.000 0.574