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 2grl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKIGSVLKQ IRQELNYHQI DLYSGIMSKS VYIKVEADSR PISVEELSKF DATA SEQUENCE SERLGVNFFE ILNRAGMNTK SVNETGKEKL LISKIFTNPD LFDKNFQRIE DATA SEQUENCE PKRLTSLQYF SIYLGYISIA HHYNIEVPTF NKTITSDLKH LYDKRTTFFG DATA SEQUENCE IDYEIVSNLL NVLPYEEVSS IIKPMYPIVD SFGKDYDLTI QTVLKNALTI DATA SEQUENCE SIMNRNLKEA QYYINQFEHL KTIKNISING YYDLEINYLK QIYQFLTDKN DATA SEQUENCE IDSYLNAVNI INIFKIIGKE DIHRSLVEEL TKISAKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.999 176.300 -0.502 0.000 1.140 1 M CA 0.000 54.997 55.300 -0.505 0.000 0.988 1 M CB 0.000 32.051 32.600 -0.915 0.000 1.302 2 F N 2.498 122.442 119.950 -0.010 0.000 2.404 2 F HA 0.381 4.907 4.527 -0.002 0.000 0.345 2 F C 0.354 176.142 175.800 -0.021 0.000 1.110 2 F CA -0.588 57.403 58.000 -0.015 0.000 1.130 2 F CB 0.390 39.379 39.000 -0.018 0.000 1.129 2 F HN -0.099 nan 8.300 nan 0.000 0.500 3 K N 3.476 123.969 120.400 0.155 0.000 2.278 3 K HA 0.248 4.566 4.320 -0.003 0.000 0.237 3 K C 0.977 177.611 176.600 0.056 0.000 1.229 3 K CA 0.217 56.546 56.287 0.070 0.000 1.155 3 K CB -0.550 31.975 32.500 0.041 0.000 1.590 3 K HN 0.652 nan 8.250 nan 0.000 0.290 4 I N -0.388 120.219 120.570 0.061 0.000 2.353 4 I HA -0.171 3.998 4.170 -0.003 0.000 0.248 4 I C 2.213 178.325 176.117 -0.010 0.000 1.119 4 I CA 1.046 62.359 61.300 0.022 0.000 1.417 4 I CB -0.173 37.844 38.000 0.029 0.000 1.078 4 I HN 0.653 nan 8.210 nan 0.000 0.421 5 G N 1.178 109.961 108.800 -0.027 0.000 2.459 5 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.217 5 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.217 5 G C 1.804 176.659 174.900 -0.075 0.000 1.183 5 G CA 1.295 46.343 45.100 -0.086 0.000 0.776 5 G HN 0.504 nan 8.290 nan 0.000 0.552 6 S N 0.206 115.881 115.700 -0.042 0.000 2.399 6 S HA -0.084 4.384 4.470 -0.003 0.000 0.231 6 S C 2.265 176.856 174.600 -0.014 0.000 1.022 6 S CA 1.360 59.545 58.200 -0.026 0.000 0.983 6 S CB -0.428 62.764 63.200 -0.013 0.000 0.803 6 S HN 0.126 nan 8.310 nan 0.000 0.480 7 V N 2.251 122.158 119.914 -0.011 0.000 2.343 7 V HA -0.115 4.004 4.120 -0.003 0.000 0.247 7 V C 2.543 178.636 176.094 -0.003 0.000 1.051 7 V CA 1.656 63.952 62.300 -0.005 0.000 1.036 7 V CB -0.889 30.927 31.823 -0.012 0.000 0.654 7 V HN 0.449 nan 8.190 nan 0.000 0.451 8 L N 0.181 121.395 121.223 -0.015 0.000 1.989 8 L HA -0.272 4.066 4.340 -0.003 0.000 0.211 8 L C 2.648 179.525 176.870 0.012 0.000 1.071 8 L CA 2.466 57.300 54.840 -0.009 0.000 0.749 8 L CB -0.755 41.266 42.059 -0.064 0.000 0.890 8 L HN 0.368 nan 8.230 nan 0.000 0.431 9 K N 0.267 120.666 120.400 -0.002 0.000 2.063 9 K HA -0.299 4.020 4.320 -0.003 0.000 0.208 9 K C 2.150 178.767 176.600 0.028 0.000 1.048 9 K CA 1.994 58.296 56.287 0.025 0.000 0.928 9 K CB -0.189 32.313 32.500 0.004 0.000 0.713 9 K HN 0.345 nan 8.250 nan 0.000 0.442 10 Q N 0.773 120.583 119.800 0.016 0.000 2.030 10 Q HA -0.182 4.156 4.340 -0.003 0.000 0.204 10 Q C 2.116 178.131 176.000 0.025 0.000 0.986 10 Q CA 2.116 57.929 55.803 0.016 0.000 0.843 10 Q CB -0.162 28.582 28.738 0.010 0.000 0.904 10 Q HN 0.495 nan 8.270 nan 0.000 0.420 11 I N 0.204 120.795 120.570 0.034 0.000 2.252 11 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 11 I C 2.835 179.004 176.117 0.086 0.000 1.102 11 I CA 1.105 62.436 61.300 0.053 0.000 1.385 11 I CB -0.468 37.567 38.000 0.059 0.000 1.064 11 I HN 0.265 nan 8.210 nan 0.000 0.414 12 R N 0.970 121.527 120.500 0.096 0.000 2.103 12 R HA -0.239 4.100 4.340 -0.003 0.000 0.242 12 R C 2.262 178.616 176.300 0.090 0.000 1.142 12 R CA 1.900 58.087 56.100 0.144 0.000 0.960 12 R CB -0.113 30.250 30.300 0.106 0.000 0.858 12 R HN 0.485 nan 8.270 nan 0.000 0.439 13 Q N -0.658 119.164 119.800 0.037 0.000 2.137 13 Q HA -0.162 4.177 4.340 -0.003 0.000 0.198 13 Q C 1.884 177.862 176.000 -0.037 0.000 0.960 13 Q CA 1.261 57.059 55.803 -0.008 0.000 0.847 13 Q CB 0.034 28.774 28.738 0.003 0.000 0.915 13 Q HN 0.245 nan 8.270 nan 0.000 0.448 14 E N 0.842 121.031 120.200 -0.018 0.000 2.110 14 E HA -0.174 4.175 4.350 -0.003 0.000 0.193 14 E C 1.145 177.699 176.600 -0.077 0.000 0.988 14 E CA 1.011 57.391 56.400 -0.033 0.000 0.804 14 E CB 0.014 29.708 29.700 -0.010 0.000 0.745 14 E HN 0.151 nan 8.360 nan 0.000 0.458 15 L N 1.301 122.466 121.223 -0.095 0.000 2.591 15 L HA 0.149 4.488 4.340 -0.003 0.000 0.228 15 L C -0.088 176.500 176.870 -0.471 0.000 1.133 15 L CA 0.453 55.142 54.840 -0.251 0.000 0.880 15 L CB -0.819 41.128 42.059 -0.187 0.000 1.033 15 L HN 0.148 nan 8.230 nan 0.000 0.450 16 N N -0.914 117.607 118.700 -0.300 0.000 2.738 16 N HA -0.267 4.472 4.740 -0.003 0.000 0.249 16 N C -0.738 174.508 175.510 -0.440 0.000 1.047 16 N CA 0.681 53.538 53.050 -0.322 0.000 0.707 16 N CB -1.607 36.712 38.487 -0.280 0.000 0.937 16 N HN 0.231 nan 8.380 nan 0.000 0.545 17 Y N 0.027 120.187 120.300 -0.234 0.000 2.419 17 Y HA 0.412 4.960 4.550 -0.004 0.000 0.328 17 Y C 1.389 177.081 175.900 -0.346 0.000 1.162 17 Y CA -0.396 57.547 58.100 -0.261 0.000 1.174 17 Y CB 0.871 39.253 38.460 -0.131 0.000 1.228 17 Y HN 0.090 nan 8.280 nan 0.000 0.473 18 H N 1.411 120.551 119.070 0.117 0.000 2.483 18 H HA 0.168 4.722 4.556 -0.003 0.000 0.338 18 H C 0.592 175.885 175.328 -0.058 0.000 1.152 18 H CA -0.325 55.739 56.048 0.027 0.000 1.264 18 H CB 1.455 31.216 29.762 -0.000 0.000 1.510 18 H HN 0.786 nan 8.280 nan 0.000 0.530 19 Q N 0.853 120.719 119.800 0.110 0.000 2.118 19 Q HA -0.198 4.141 4.340 -0.003 0.000 0.211 19 Q C 1.892 177.617 176.000 -0.459 0.000 0.998 19 Q CA 1.852 57.652 55.803 -0.005 0.000 0.872 19 Q CB -0.120 28.810 28.738 0.319 0.000 0.925 19 Q HN 0.504 nan 8.270 nan 0.000 0.414 20 I N 1.533 121.813 120.570 -0.483 0.000 2.236 20 I HA -0.305 3.864 4.170 -0.003 0.000 0.249 20 I C 1.756 177.428 176.117 -0.741 0.000 1.102 20 I CA 1.549 62.253 61.300 -0.993 0.000 1.365 20 I CB -0.678 37.095 38.000 -0.379 0.000 1.051 20 I HN 0.129 nan 8.210 nan 0.000 0.420 21 D N 0.098 120.273 120.400 -0.375 0.000 2.218 21 D HA -0.113 4.525 4.640 -0.003 0.000 0.204 21 D C 2.216 178.308 176.300 -0.348 0.000 0.976 21 D CA 1.056 54.887 54.000 -0.282 0.000 0.853 21 D CB 0.079 40.778 40.800 -0.168 0.000 0.939 21 D HN 0.259 nan 8.370 nan 0.000 0.481 22 L N 0.022 120.971 121.223 -0.457 0.000 2.130 22 L HA -0.079 4.259 4.340 -0.003 0.000 0.200 22 L C 2.537 179.289 176.870 -0.197 0.000 1.075 22 L CA 0.992 55.608 54.840 -0.373 0.000 0.768 22 L CB -1.250 40.419 42.059 -0.649 0.000 0.933 22 L HN 0.183 nan 8.230 nan 0.000 0.451 23 Y N -0.008 120.032 120.300 -0.432 0.000 2.420 23 Y HA 0.287 4.836 4.550 -0.002 0.000 0.292 23 Y C 1.682 177.579 175.900 -0.006 0.000 1.119 23 Y CA 0.085 58.118 58.100 -0.111 0.000 1.229 23 Y CB -1.086 37.276 38.460 -0.163 0.000 1.026 23 Y HN 0.117 nan 8.280 nan 0.000 0.554 24 S N 1.786 117.321 115.700 -0.276 0.000 2.998 24 S HA 0.306 4.775 4.470 -0.003 0.000 0.348 24 S C 1.476 176.088 174.600 0.019 0.000 1.210 24 S CA 0.754 58.895 58.200 -0.099 0.000 1.118 24 S CB -1.380 61.691 63.200 -0.215 0.000 0.832 24 S HN 1.398 nan 8.310 nan 0.000 0.516 25 G N 1.817 110.665 108.800 0.079 0.000 2.159 25 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.256 25 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.256 25 G C 0.623 175.558 174.900 0.058 0.000 0.977 25 G CA 0.666 45.798 45.100 0.052 0.000 0.652 25 G HN 0.917 nan 8.290 nan 0.000 0.531 26 I N -0.705 119.933 120.570 0.113 0.000 4.530 26 I HA 0.397 4.566 4.170 -0.003 0.000 0.318 26 I C 0.899 177.103 176.117 0.144 0.000 1.257 26 I CA 0.987 62.345 61.300 0.097 0.000 1.301 26 I CB 0.259 38.310 38.000 0.085 0.000 1.297 26 I HN 0.401 nan 8.210 nan 0.000 0.451 27 M N -0.838 118.892 119.600 0.216 0.000 2.895 27 M HA 0.389 4.868 4.480 -0.003 0.000 0.271 27 M C -0.645 175.723 176.300 0.113 0.000 1.174 27 M CA -0.838 54.566 55.300 0.173 0.000 0.816 27 M CB 1.590 34.326 32.600 0.228 0.000 1.647 27 M HN -0.084 nan 8.290 nan 0.000 0.506 28 S N 0.281 115.990 115.700 0.014 0.000 2.584 28 S HA 0.230 4.699 4.470 -0.003 0.000 0.270 28 S C 0.680 175.063 174.600 -0.361 0.000 1.346 28 S CA 0.052 58.186 58.200 -0.111 0.000 1.018 28 S CB 1.465 64.626 63.200 -0.067 0.000 0.899 28 S HN 0.963 nan 8.310 nan 0.000 0.542 29 K N 1.273 121.306 120.400 -0.612 0.000 2.032 29 K HA -0.177 4.141 4.320 -0.003 0.000 0.209 29 K C 2.328 178.727 176.600 -0.334 0.000 1.048 29 K CA 1.925 57.668 56.287 -0.907 0.000 0.927 29 K CB -0.755 31.422 32.500 -0.540 0.000 0.712 29 K HN 0.845 nan 8.250 nan 0.000 0.441 30 S N 0.416 116.006 115.700 -0.183 0.000 2.359 30 S HA -0.169 4.300 4.470 -0.003 0.000 0.223 30 S C 2.108 176.672 174.600 -0.060 0.000 1.039 30 S CA 1.744 59.892 58.200 -0.087 0.000 1.042 30 S CB -1.026 62.139 63.200 -0.059 0.000 0.915 30 S HN 0.152 nan 8.310 nan 0.000 0.439 31 V N 1.086 120.972 119.914 -0.047 0.000 2.255 31 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 31 V C 2.313 178.411 176.094 0.007 0.000 1.051 31 V CA 2.253 64.549 62.300 -0.006 0.000 1.018 31 V CB -1.214 30.626 31.823 0.028 0.000 0.641 31 V HN 0.614 nan 8.190 nan 0.000 0.445 32 Y N 0.369 120.630 120.300 -0.065 0.000 2.256 32 Y HA -0.239 4.310 4.550 -0.002 0.000 0.288 32 Y C 2.250 178.126 175.900 -0.040 0.000 1.155 32 Y CA 1.657 59.747 58.100 -0.017 0.000 1.203 32 Y CB -0.207 38.266 38.460 0.022 0.000 0.980 32 Y HN 0.194 nan 8.280 nan 0.000 0.530 33 I N 0.019 120.558 120.570 -0.052 0.000 2.286 33 I HA -0.321 3.847 4.170 -0.003 0.000 0.248 33 I C 2.259 178.295 176.117 -0.136 0.000 1.115 33 I CA 1.510 62.765 61.300 -0.075 0.000 1.392 33 I CB -0.365 37.626 38.000 -0.014 0.000 1.065 33 I HN 0.198 nan 8.210 nan 0.000 0.418 34 K N 0.360 120.693 120.400 -0.112 0.000 2.025 34 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 34 K C 2.107 178.625 176.600 -0.137 0.000 1.049 34 K CA 1.192 57.423 56.287 -0.093 0.000 0.933 34 K CB -0.251 32.216 32.500 -0.055 0.000 0.714 34 K HN 0.107 nan 8.250 nan 0.000 0.438 35 V N 2.050 121.843 119.914 -0.201 0.000 2.252 35 V HA -0.287 3.832 4.120 -0.003 0.000 0.249 35 V C 2.055 177.972 176.094 -0.296 0.000 1.056 35 V CA 1.903 64.060 62.300 -0.239 0.000 1.022 35 V CB -0.403 31.225 31.823 -0.326 0.000 0.641 35 V HN 0.362 nan 8.190 nan 0.000 0.445 36 E N -0.286 119.639 120.200 -0.459 0.000 2.268 36 E HA -0.120 4.228 4.350 -0.003 0.000 0.195 36 E C 2.045 178.548 176.600 -0.162 0.000 0.995 36 E CA 1.034 57.241 56.400 -0.321 0.000 0.836 36 E CB -0.200 29.309 29.700 -0.319 0.000 0.763 36 E HN 0.608 nan 8.360 nan 0.000 0.491 37 A N 0.877 123.614 122.820 -0.139 0.000 2.238 37 A HA -0.070 4.248 4.320 -0.003 0.000 0.208 37 A C 0.287 177.832 177.584 -0.065 0.000 1.177 37 A CA 0.310 52.299 52.037 -0.079 0.000 0.804 37 A CB 0.177 19.138 19.000 -0.065 0.000 0.823 37 A HN 0.138 nan 8.150 nan 0.000 0.482 38 D N -0.775 119.579 120.400 -0.076 0.000 2.945 38 D HA -0.151 4.487 4.640 -0.003 0.000 0.225 38 D C 0.931 177.207 176.300 -0.040 0.000 1.158 38 D CA 1.340 55.310 54.000 -0.050 0.000 0.805 38 D CB -1.477 39.303 40.800 -0.033 0.000 1.098 38 D HN 0.711 nan 8.370 nan 0.000 0.426 39 S N -0.943 114.729 115.700 -0.046 0.000 2.554 39 S HA 0.160 4.628 4.470 -0.003 0.000 0.226 39 S C 0.588 175.171 174.600 -0.029 0.000 0.980 39 S CA -0.393 57.786 58.200 -0.035 0.000 0.939 39 S CB 1.070 64.249 63.200 -0.034 0.000 0.832 39 S HN 0.348 nan 8.310 nan 0.000 0.486 40 R N 2.068 122.551 120.500 -0.029 0.000 2.515 40 R HA 0.409 4.748 4.340 -0.003 0.000 0.291 40 R C -3.190 173.110 176.300 0.001 0.000 1.046 40 R CA -1.623 54.469 56.100 -0.013 0.000 0.914 40 R CB 1.506 31.798 30.300 -0.013 0.000 1.191 40 R HN 0.098 nan 8.270 nan 0.000 0.435 41 P HA 0.041 nan 4.420 nan 0.000 0.267 41 P C -0.348 176.979 177.300 0.044 0.000 1.209 41 P CA -0.035 63.080 63.100 0.024 0.000 0.763 41 P CB 0.902 32.613 31.700 0.019 0.000 0.816 42 I N 2.257 122.865 120.570 0.064 0.000 2.440 42 I HA 0.201 4.370 4.170 -0.003 0.000 0.294 42 I C 0.494 176.659 176.117 0.081 0.000 0.995 42 I CA -0.543 60.815 61.300 0.097 0.000 1.306 42 I CB 1.489 39.579 38.000 0.150 0.000 1.407 42 I HN 0.422 nan 8.210 nan 0.000 0.501 43 S N 5.324 121.065 115.700 0.067 0.000 2.584 43 S HA 0.187 4.655 4.470 -0.003 0.000 0.273 43 S C 1.079 175.713 174.600 0.057 0.000 1.311 43 S CA -0.724 57.504 58.200 0.047 0.000 1.034 43 S CB 1.777 64.989 63.200 0.020 0.000 0.939 43 S HN 0.584 nan 8.310 nan 0.000 0.513 44 V N 2.563 122.518 119.914 0.068 0.000 2.324 44 V HA -0.203 3.915 4.120 -0.003 0.000 0.250 44 V C 2.753 178.888 176.094 0.068 0.000 1.060 44 V CA 2.521 64.890 62.300 0.114 0.000 1.042 44 V CB -1.238 30.640 31.823 0.091 0.000 0.650 44 V HN 1.067 nan 8.190 nan 0.000 0.450 45 E N -0.047 120.149 120.200 -0.007 0.000 2.051 45 E HA -0.259 4.090 4.350 -0.003 0.000 0.192 45 E C 2.199 178.732 176.600 -0.111 0.000 0.991 45 E CA 1.669 58.031 56.400 -0.063 0.000 0.799 45 E CB -0.078 29.584 29.700 -0.063 0.000 0.748 45 E HN 0.741 nan 8.360 nan 0.000 0.449 46 E N 0.316 120.436 120.200 -0.134 0.000 2.051 46 E HA -0.216 4.133 4.350 -0.003 0.000 0.192 46 E C 2.221 178.566 176.600 -0.426 0.000 0.991 46 E CA 1.055 57.245 56.400 -0.351 0.000 0.799 46 E CB -0.203 29.356 29.700 -0.234 0.000 0.748 46 E HN 0.207 nan 8.360 nan 0.000 0.449 47 L N 1.153 122.351 121.223 -0.041 0.000 2.042 47 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 47 L C 2.401 179.406 176.870 0.225 0.000 1.076 47 L CA 1.958 56.901 54.840 0.171 0.000 0.749 47 L CB -0.732 41.437 42.059 0.184 0.000 0.893 47 L HN 0.023 nan 8.230 nan 0.000 0.432 48 S N -0.909 114.911 115.700 0.200 0.000 2.370 48 S HA -0.242 4.227 4.470 -0.003 0.000 0.226 48 S C 2.066 176.672 174.600 0.009 0.000 1.033 48 S CA 1.694 59.948 58.200 0.090 0.000 1.011 48 S CB -0.208 62.888 63.200 -0.173 0.000 0.852 48 S HN 0.592 nan 8.310 nan 0.000 0.457 49 K N -0.252 120.080 120.400 -0.112 0.000 2.025 49 K HA -0.026 4.293 4.320 -0.003 0.000 0.207 49 K C 1.818 178.403 176.600 -0.025 0.000 1.049 49 K CA 1.512 57.717 56.287 -0.136 0.000 0.933 49 K CB -0.436 31.909 32.500 -0.258 0.000 0.714 49 K HN 0.368 nan 8.250 nan 0.000 0.438 50 F N 1.546 121.526 119.950 0.050 0.000 2.161 50 F HA -0.210 4.315 4.527 -0.003 0.000 0.300 50 F C 2.781 178.593 175.800 0.020 0.000 1.089 50 F CA 0.950 58.972 58.000 0.037 0.000 1.282 50 F CB -1.156 37.904 39.000 0.100 0.000 1.010 50 F HN 0.022 nan 8.300 nan 0.000 0.485 51 S N -0.347 115.496 115.700 0.239 0.000 2.353 51 S HA -0.277 4.191 4.470 -0.003 0.000 0.222 51 S C 2.190 176.852 174.600 0.103 0.000 1.035 51 S CA 1.677 59.981 58.200 0.173 0.000 1.025 51 S CB -0.385 62.962 63.200 0.245 0.000 0.902 51 S HN 0.545 nan 8.310 nan 0.000 0.440 52 E N 0.191 120.431 120.200 0.068 0.000 2.077 52 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 52 E C 2.325 178.923 176.600 -0.002 0.000 0.989 52 E CA 0.992 57.407 56.400 0.026 0.000 0.800 52 E CB -0.049 29.651 29.700 -0.001 0.000 0.746 52 E HN 0.258 nan 8.360 nan 0.000 0.452 53 R N 0.363 120.853 120.500 -0.016 0.000 2.080 53 R HA -0.131 4.208 4.340 -0.003 0.000 0.236 53 R C 2.565 178.730 176.300 -0.225 0.000 1.137 53 R CA 1.272 57.299 56.100 -0.122 0.000 0.943 53 R CB -1.100 29.139 30.300 -0.102 0.000 0.846 53 R HN 0.342 nan 8.270 nan 0.000 0.431 54 L N -0.302 120.850 121.223 -0.120 0.000 2.275 54 L HA -0.021 4.317 4.340 -0.003 0.000 0.215 54 L C 1.422 178.346 176.870 0.089 0.000 1.119 54 L CA 1.051 55.865 54.840 -0.044 0.000 0.790 54 L CB -0.455 41.637 42.059 0.056 0.000 0.919 54 L HN 0.519 nan 8.230 nan 0.000 0.443 55 G N -0.249 108.586 108.800 0.059 0.000 2.148 55 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.254 55 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.254 55 G C 0.135 175.088 174.900 0.088 0.000 0.981 55 G CA 0.190 45.340 45.100 0.082 0.000 0.670 55 G HN 0.153 nan 8.290 nan 0.000 0.528 56 V N 0.357 120.325 119.914 0.090 0.000 2.547 56 V HA 0.386 4.505 4.120 -0.003 0.000 0.299 56 V C 0.860 177.013 176.094 0.099 0.000 1.040 56 V CA -0.602 61.750 62.300 0.087 0.000 0.913 56 V CB 1.749 33.620 31.823 0.079 0.000 0.992 56 V HN 0.490 nan 8.190 nan 0.000 0.449 57 N N 1.969 120.734 118.700 0.108 0.000 2.357 57 N HA -0.079 4.660 4.740 -0.003 0.000 0.257 57 N C 0.909 176.510 175.510 0.152 0.000 1.250 57 N CA -0.004 53.139 53.050 0.155 0.000 0.862 57 N CB 0.269 38.859 38.487 0.170 0.000 1.066 57 N HN 0.679 nan 8.380 nan 0.000 0.468 58 F N 4.966 124.908 119.950 -0.013 0.000 2.069 58 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 58 F C 1.109 176.792 175.800 -0.194 0.000 1.113 58 F CA 1.548 59.457 58.000 -0.151 0.000 1.214 58 F CB -0.258 38.558 39.000 -0.307 0.000 0.978 58 F HN 0.575 nan 8.300 nan 0.000 0.474 59 F N 0.974 121.056 119.950 0.220 0.000 2.171 59 F HA -0.157 4.368 4.527 -0.004 0.000 0.300 59 F C 2.606 178.377 175.800 -0.048 0.000 1.090 59 F CA 1.802 59.840 58.000 0.063 0.000 1.293 59 F CB -1.087 38.003 39.000 0.149 0.000 1.013 59 F HN 0.139 nan 8.300 nan 0.000 0.486 60 E N 0.798 121.093 120.200 0.157 0.000 2.110 60 E HA -0.210 4.139 4.350 -0.003 0.000 0.193 60 E C 2.202 178.793 176.600 -0.015 0.000 0.988 60 E CA 1.478 57.920 56.400 0.070 0.000 0.804 60 E CB -0.243 29.503 29.700 0.076 0.000 0.745 60 E HN 0.439 nan 8.360 nan 0.000 0.458 61 I N 0.727 121.253 120.570 -0.074 0.000 2.202 61 I HA -0.278 3.891 4.170 -0.003 0.000 0.242 61 I C 2.454 178.464 176.117 -0.178 0.000 1.091 61 I CA 0.763 61.993 61.300 -0.117 0.000 1.368 61 I CB -0.247 37.667 38.000 -0.142 0.000 1.058 61 I HN 0.206 nan 8.210 nan 0.000 0.410 62 L N 0.618 121.664 121.223 -0.295 0.000 2.012 62 L HA -0.283 4.056 4.340 -0.003 0.000 0.210 62 L C 2.565 179.313 176.870 -0.204 0.000 1.073 62 L CA 1.544 56.203 54.840 -0.301 0.000 0.748 62 L CB -0.825 41.014 42.059 -0.366 0.000 0.891 62 L HN 0.427 nan 8.230 nan 0.000 0.431 63 N N 0.815 119.446 118.700 -0.116 0.000 2.069 63 N HA -0.229 4.509 4.740 -0.003 0.000 0.191 63 N C 1.949 177.416 175.510 -0.072 0.000 1.031 63 N CA 1.648 54.651 53.050 -0.078 0.000 0.852 63 N CB -0.030 38.448 38.487 -0.016 0.000 1.018 63 N HN 0.277 nan 8.380 nan 0.000 0.423 64 R N 0.174 120.641 120.500 -0.055 0.000 2.159 64 R HA -0.031 4.307 4.340 -0.003 0.000 0.237 64 R C 2.164 178.443 176.300 -0.035 0.000 1.131 64 R CA 1.197 57.277 56.100 -0.033 0.000 0.982 64 R CB -0.212 30.075 30.300 -0.022 0.000 0.868 64 R HN 0.270 nan 8.270 nan 0.000 0.453 65 A N -0.353 122.426 122.820 -0.068 0.000 2.016 65 A HA 0.120 4.438 4.320 -0.003 0.000 0.217 65 A C 1.508 179.086 177.584 -0.011 0.000 1.162 65 A CA 1.346 53.361 52.037 -0.037 0.000 0.662 65 A CB 0.114 19.075 19.000 -0.066 0.000 0.812 65 A HN 0.456 nan 8.150 nan 0.000 0.450 66 G N -2.392 106.339 108.800 -0.115 0.000 2.276 66 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.177 66 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.177 66 G C 0.515 175.227 174.900 -0.314 0.000 1.017 66 G CA 0.213 45.268 45.100 -0.075 0.000 0.750 66 G HN 0.123 nan 8.290 nan 0.000 0.506 67 M N 1.282 120.610 119.600 -0.454 0.000 2.618 67 M HA 0.114 4.592 4.480 -0.003 0.000 0.240 67 M C 1.921 178.120 176.300 -0.168 0.000 1.123 67 M CA 0.908 55.940 55.300 -0.446 0.000 1.060 67 M CB -1.193 31.169 32.600 -0.398 0.000 1.535 67 M HN 0.505 nan 8.290 nan 0.000 0.507 68 N N 1.839 120.477 118.700 -0.103 0.000 2.097 68 N HA -0.080 4.658 4.740 -0.003 0.000 0.184 68 N C 0.547 176.051 175.510 -0.010 0.000 1.082 68 N CA 1.069 54.097 53.050 -0.037 0.000 0.909 68 N CB -1.681 36.794 38.487 -0.020 0.000 1.051 68 N HN 0.308 nan 8.380 nan 0.000 0.449 69 T N -2.143 112.415 114.554 0.008 0.000 2.902 69 T HA -0.024 4.324 4.350 -0.003 0.000 0.317 69 T C 0.521 175.242 174.700 0.034 0.000 1.064 69 T CA 0.018 62.132 62.100 0.024 0.000 1.130 69 T CB 0.247 69.135 68.868 0.034 0.000 1.073 69 T HN 0.267 nan 8.240 nan 0.000 0.524 70 K N 1.202 121.623 120.400 0.034 0.000 2.515 70 K HA 0.060 4.379 4.320 -0.003 0.000 0.196 70 K C 2.242 178.875 176.600 0.056 0.000 1.038 70 K CA 0.610 56.921 56.287 0.039 0.000 0.967 70 K CB -0.217 32.299 32.500 0.027 0.000 0.780 70 K HN 0.611 nan 8.250 nan 0.000 0.483 71 S N 0.672 116.410 115.700 0.062 0.000 2.571 71 S HA -0.106 4.363 4.470 -0.003 0.000 0.245 71 S C 1.851 176.512 174.600 0.103 0.000 0.976 71 S CA 1.014 59.256 58.200 0.071 0.000 0.954 71 S CB -0.693 62.546 63.200 0.066 0.000 0.756 71 S HN 0.365 nan 8.310 nan 0.000 0.535 72 V N 0.765 120.766 119.914 0.145 0.000 2.828 72 V HA -0.051 4.067 4.120 -0.003 0.000 0.260 72 V C 0.334 176.525 176.094 0.162 0.000 1.101 72 V CA 1.198 63.648 62.300 0.251 0.000 1.123 72 V CB -1.328 30.690 31.823 0.324 0.000 0.704 72 V HN 0.714 nan 8.190 nan 0.000 0.493 73 N N -2.801 115.958 118.700 0.098 0.000 3.116 73 N HA 0.247 4.986 4.740 -0.003 0.000 0.244 73 N C 0.119 175.655 175.510 0.044 0.000 1.485 73 N CA -0.299 52.788 53.050 0.063 0.000 0.884 73 N CB 0.757 39.281 38.487 0.062 0.000 1.415 73 N HN 0.043 nan 8.380 nan 0.000 0.524 74 E N -0.199 120.028 120.200 0.044 0.000 2.035 74 E HA -0.236 4.112 4.350 -0.003 0.000 0.204 74 E C 0.880 177.489 176.600 0.015 0.000 1.025 74 E CA 2.753 59.187 56.400 0.056 0.000 0.835 74 E CB -0.573 29.192 29.700 0.107 0.000 0.764 74 E HN 0.713 nan 8.360 nan 0.000 0.457 75 T N 0.388 114.898 114.554 -0.073 0.000 2.714 75 T HA -0.243 4.106 4.350 -0.003 0.000 0.268 75 T C 1.834 176.485 174.700 -0.081 0.000 1.036 75 T CA 1.355 63.331 62.100 -0.207 0.000 1.148 75 T CB -0.778 67.930 68.868 -0.266 0.000 0.856 75 T HN 0.444 nan 8.240 nan 0.000 0.462 76 G N 1.642 110.429 108.800 -0.021 0.000 2.421 76 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.216 76 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.216 76 G C 1.561 176.474 174.900 0.022 0.000 1.171 76 G CA 0.791 45.896 45.100 0.009 0.000 0.775 76 G HN 0.463 nan 8.290 nan 0.000 0.543 77 K N 0.350 120.771 120.400 0.035 0.000 1.991 77 K HA -0.105 4.213 4.320 -0.003 0.000 0.212 77 K C 2.406 179.041 176.600 0.058 0.000 1.049 77 K CA 1.366 57.683 56.287 0.049 0.000 0.932 77 K CB -0.252 32.283 32.500 0.058 0.000 0.717 77 K HN 0.147 nan 8.250 nan 0.000 0.441 78 E N 1.314 121.558 120.200 0.073 0.000 2.108 78 E HA -0.243 4.106 4.350 -0.003 0.000 0.203 78 E C 1.920 178.568 176.600 0.080 0.000 1.022 78 E CA 1.510 57.980 56.400 0.116 0.000 0.823 78 E CB -0.160 29.625 29.700 0.142 0.000 0.744 78 E HN 0.335 nan 8.360 nan 0.000 0.456 79 K N 0.282 120.703 120.400 0.035 0.000 2.025 79 K HA -0.063 4.255 4.320 -0.003 0.000 0.207 79 K C 2.493 179.096 176.600 0.004 0.000 1.049 79 K CA 0.809 57.103 56.287 0.011 0.000 0.933 79 K CB -0.240 32.261 32.500 0.001 0.000 0.714 79 K HN 0.092 nan 8.250 nan 0.000 0.438 80 L N 0.888 122.122 121.223 0.017 0.000 2.012 80 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 80 L C 2.480 179.364 176.870 0.022 0.000 1.073 80 L CA 0.614 55.465 54.840 0.019 0.000 0.748 80 L CB -0.610 41.466 42.059 0.028 0.000 0.891 80 L HN 0.179 nan 8.230 nan 0.000 0.431 81 L N 0.128 121.373 121.223 0.037 0.000 2.051 81 L HA -0.282 4.057 4.340 -0.003 0.000 0.214 81 L C 2.449 179.328 176.870 0.015 0.000 1.076 81 L CA 1.807 56.676 54.840 0.049 0.000 0.758 81 L CB -0.583 41.531 42.059 0.091 0.000 0.890 81 L HN 0.077 nan 8.230 nan 0.000 0.433 82 I N 0.086 120.625 120.570 -0.051 0.000 2.064 82 I HA -0.405 3.763 4.170 -0.003 0.000 0.234 82 I C 2.749 178.858 176.117 -0.013 0.000 1.019 82 I CA 2.091 63.307 61.300 -0.140 0.000 1.301 82 I CB -1.864 36.030 38.000 -0.177 0.000 1.017 82 I HN 0.586 nan 8.210 nan 0.000 0.392 83 S N 0.669 116.372 115.700 0.005 0.000 2.413 83 S HA -0.310 4.159 4.470 -0.003 0.000 0.237 83 S C 1.953 176.646 174.600 0.155 0.000 1.044 83 S CA 1.894 60.140 58.200 0.077 0.000 1.024 83 S CB -0.505 62.711 63.200 0.027 0.000 0.829 83 S HN 0.343 nan 8.310 nan 0.000 0.475 84 K N 1.654 122.112 120.400 0.095 0.000 1.984 84 K HA 0.147 4.466 4.320 -0.003 0.000 0.209 84 K C 1.967 178.630 176.600 0.106 0.000 1.046 84 K CA 1.731 58.072 56.287 0.090 0.000 0.934 84 K CB -0.708 31.833 32.500 0.068 0.000 0.717 84 K HN 0.526 nan 8.250 nan 0.000 0.438 85 I N 0.472 121.110 120.570 0.113 0.000 2.335 85 I HA -0.230 3.939 4.170 -0.003 0.000 0.251 85 I C 2.022 178.250 176.117 0.186 0.000 1.129 85 I CA 0.835 62.222 61.300 0.145 0.000 1.402 85 I CB -0.355 37.747 38.000 0.170 0.000 1.069 85 I HN 0.146 nan 8.210 nan 0.000 0.424 86 F N 2.405 122.400 119.950 0.075 0.000 2.095 86 F HA -0.302 4.224 4.527 -0.002 0.000 0.298 86 F C 2.702 178.623 175.800 0.201 0.000 1.104 86 F CA 2.260 60.338 58.000 0.130 0.000 1.232 86 F CB -0.760 38.251 39.000 0.017 0.000 0.987 86 F HN 0.141 nan 8.300 nan 0.000 0.475 87 T N -2.661 111.827 114.554 -0.110 0.000 3.067 87 T HA 0.035 4.384 4.350 -0.003 0.000 0.261 87 T C 0.739 175.343 174.700 -0.159 0.000 1.110 87 T CA 0.740 62.712 62.100 -0.213 0.000 1.113 87 T CB -0.826 68.018 68.868 -0.039 0.000 0.917 87 T HN 0.452 nan 8.240 nan 0.000 0.499 88 N N 1.966 120.613 118.700 -0.088 0.000 2.735 88 N HA 0.257 4.996 4.740 -0.003 0.000 0.312 88 N C -2.382 173.078 175.510 -0.084 0.000 1.843 88 N CA -1.769 51.231 53.050 -0.083 0.000 0.945 88 N CB 1.287 39.765 38.487 -0.015 0.000 1.299 88 N HN 0.143 nan 8.380 nan 0.000 0.489 89 P HA -0.324 nan 4.420 nan 0.000 0.222 89 P C 0.841 178.122 177.300 -0.032 0.000 1.147 89 P CA 1.919 64.894 63.100 -0.208 0.000 0.958 89 P CB 0.011 31.360 31.700 -0.584 0.000 0.788 90 D N -0.770 119.588 120.400 -0.069 0.000 2.286 90 D HA -0.242 4.396 4.640 -0.003 0.000 0.195 90 D C 1.667 178.018 176.300 0.084 0.000 1.012 90 D CA 1.473 55.474 54.000 0.001 0.000 0.901 90 D CB -1.437 39.350 40.800 -0.021 0.000 0.903 90 D HN 0.230 nan 8.370 nan 0.000 0.451 91 L N -1.267 120.019 121.223 0.105 0.000 1.970 91 L HA -0.121 4.217 4.340 -0.003 0.000 0.212 91 L C 2.112 179.127 176.870 0.241 0.000 1.071 91 L CA 1.125 56.054 54.840 0.149 0.000 0.751 91 L CB -0.869 41.275 42.059 0.142 0.000 0.889 91 L HN 0.002 nan 8.230 nan 0.000 0.432 92 F N 1.571 121.603 119.950 0.136 0.000 2.770 92 F HA -0.512 4.013 4.527 -0.003 0.000 0.293 92 F C 2.008 177.935 175.800 0.212 0.000 1.306 92 F CA 2.049 60.177 58.000 0.214 0.000 1.430 92 F CB -0.918 38.148 39.000 0.110 0.000 0.795 92 F HN 0.266 nan 8.300 nan 0.000 0.591 93 D N -0.136 120.472 120.400 0.347 0.000 3.146 93 D HA -0.365 4.273 4.640 -0.003 0.000 0.362 93 D C 1.818 178.177 176.300 0.100 0.000 1.082 93 D CA 2.805 56.928 54.000 0.204 0.000 1.135 93 D CB -0.595 40.320 40.800 0.191 0.000 1.068 93 D HN 0.270 nan 8.370 nan 0.000 0.500 94 K N 0.414 120.872 120.400 0.097 0.000 2.056 94 K HA -0.213 4.106 4.320 -0.003 0.000 0.225 94 K C 1.729 178.341 176.600 0.022 0.000 1.053 94 K CA 1.999 58.322 56.287 0.060 0.000 0.966 94 K CB -0.654 31.889 32.500 0.071 0.000 0.735 94 K HN 0.277 nan 8.250 nan 0.000 0.455 95 N N -0.474 118.245 118.700 0.031 0.000 2.062 95 N HA -0.151 4.587 4.740 -0.003 0.000 0.191 95 N C 1.820 177.171 175.510 -0.266 0.000 1.042 95 N CA 1.242 54.275 53.050 -0.030 0.000 0.845 95 N CB -0.604 37.977 38.487 0.157 0.000 1.024 95 N HN 0.123 nan 8.380 nan 0.000 0.424 96 F N 2.186 121.774 119.950 -0.604 0.000 2.214 96 F HA -0.257 4.269 4.527 -0.003 0.000 0.302 96 F C 2.160 177.712 175.800 -0.414 0.000 1.063 96 F CA 1.597 59.104 58.000 -0.822 0.000 1.319 96 F CB -0.098 38.338 39.000 -0.940 0.000 1.046 96 F HN 0.093 nan 8.300 nan 0.000 0.505 97 Q N -0.871 118.808 119.800 -0.202 0.000 2.378 97 Q HA -0.060 4.279 4.340 -0.003 0.000 0.205 97 Q C 2.228 178.100 176.000 -0.213 0.000 0.954 97 Q CA 0.900 56.603 55.803 -0.166 0.000 0.901 97 Q CB -0.110 28.607 28.738 -0.036 0.000 0.981 97 Q HN 0.428 nan 8.270 nan 0.000 0.483 98 R N -0.074 120.290 120.500 -0.226 0.000 2.128 98 R HA 0.006 4.345 4.340 -0.003 0.000 0.211 98 R C 1.554 177.700 176.300 -0.257 0.000 1.067 98 R CA 0.489 56.476 56.100 -0.189 0.000 1.010 98 R CB 0.228 30.460 30.300 -0.114 0.000 0.922 98 R HN 0.139 nan 8.270 nan 0.000 0.457 99 I N 1.643 122.002 120.570 -0.352 0.000 2.130 99 I HA -0.213 3.956 4.170 -0.003 0.000 0.234 99 I C 2.442 178.320 176.117 -0.399 0.000 1.067 99 I CA 1.160 62.251 61.300 -0.348 0.000 1.339 99 I CB -1.462 36.231 38.000 -0.512 0.000 1.073 99 I HN 0.299 nan 8.210 nan 0.000 0.405 100 E N 1.368 121.191 120.200 -0.629 0.000 2.172 100 E HA -0.251 4.098 4.350 -0.003 0.000 0.213 100 E C -0.337 176.015 176.600 -0.413 0.000 1.051 100 E CA 2.494 58.527 56.400 -0.611 0.000 0.860 100 E CB -1.452 27.708 29.700 -0.901 0.000 0.755 100 E HN 0.277 nan 8.360 nan 0.000 0.462 101 P HA -0.145 nan 4.420 nan 0.000 0.216 101 P C 0.793 177.947 177.300 -0.244 0.000 1.150 101 P CA 2.262 65.216 63.100 -0.245 0.000 0.837 101 P CB -0.196 31.381 31.700 -0.205 0.000 0.786 102 K N -0.085 120.139 120.400 -0.293 0.000 2.397 102 K HA 0.173 4.491 4.320 -0.003 0.000 0.202 102 K C 1.576 178.031 176.600 -0.240 0.000 1.022 102 K CA -0.288 55.808 56.287 -0.320 0.000 1.141 102 K CB -0.229 31.957 32.500 -0.523 0.000 0.857 102 K HN 0.056 nan 8.250 nan 0.000 0.514 103 R N 0.900 121.284 120.500 -0.194 0.000 2.211 103 R HA -0.091 4.248 4.340 -0.003 0.000 0.240 103 R C 1.005 177.411 176.300 0.176 0.000 1.144 103 R CA 1.150 57.229 56.100 -0.036 0.000 0.992 103 R CB -0.550 29.471 30.300 -0.465 0.000 0.869 103 R HN 0.283 nan 8.270 nan 0.000 0.462 104 L N 0.907 122.154 121.223 0.040 0.000 2.769 104 L HA 0.193 4.531 4.340 -0.003 0.000 0.240 104 L C 1.099 178.003 176.870 0.056 0.000 1.163 104 L CA -0.163 54.712 54.840 0.060 0.000 0.962 104 L CB 0.503 42.554 42.059 -0.014 0.000 1.258 104 L HN 0.123 nan 8.230 nan 0.000 0.513 105 T N -0.130 114.454 114.554 0.050 0.000 2.708 105 T HA -0.077 4.271 4.350 -0.003 0.000 0.266 105 T C 0.937 175.724 174.700 0.144 0.000 1.037 105 T CA 1.551 63.681 62.100 0.051 0.000 1.146 105 T CB 0.021 68.855 68.868 -0.056 0.000 0.865 105 T HN 0.545 nan 8.240 nan 0.000 0.435 106 S N -0.761 115.086 115.700 0.245 0.000 2.588 106 S HA 0.471 4.940 4.470 -0.003 0.000 0.269 106 S C 0.398 175.120 174.600 0.204 0.000 1.157 106 S CA -0.914 57.396 58.200 0.184 0.000 0.824 106 S CB 0.870 64.181 63.200 0.184 0.000 1.126 106 S HN -0.108 nan 8.310 nan 0.000 0.464 107 L N 1.099 122.405 121.223 0.139 0.000 2.081 107 L HA -0.102 4.236 4.340 -0.003 0.000 0.212 107 L C 2.723 179.734 176.870 0.235 0.000 1.080 107 L CA 1.835 56.791 54.840 0.193 0.000 0.754 107 L CB -1.653 40.505 42.059 0.165 0.000 0.893 107 L HN 0.760 nan 8.230 nan 0.000 0.433 108 Q N -1.094 118.789 119.800 0.138 0.000 2.050 108 Q HA -0.212 4.127 4.340 -0.003 0.000 0.202 108 Q C 2.249 178.283 176.000 0.057 0.000 0.980 108 Q CA 1.597 57.431 55.803 0.053 0.000 0.840 108 Q CB -0.528 28.162 28.738 -0.080 0.000 0.898 108 Q HN 0.443 nan 8.270 nan 0.000 0.424 109 Y N -0.355 120.043 120.300 0.163 0.000 2.145 109 Y HA -0.206 4.343 4.550 -0.002 0.000 0.286 109 Y C 2.120 178.168 175.900 0.246 0.000 1.145 109 Y CA 0.983 59.184 58.100 0.168 0.000 1.148 109 Y CB -0.689 37.842 38.460 0.119 0.000 0.981 109 Y HN 0.088 nan 8.280 nan 0.000 0.507 110 F N -0.221 119.909 119.950 0.300 0.000 2.120 110 F HA -0.289 4.236 4.527 -0.003 0.000 0.300 110 F C 2.739 178.749 175.800 0.351 0.000 1.095 110 F CA 1.779 59.967 58.000 0.313 0.000 1.249 110 F CB -0.823 38.325 39.000 0.246 0.000 0.995 110 F HN -0.010 nan 8.300 nan 0.000 0.480 111 S N 0.241 116.105 115.700 0.273 0.000 2.356 111 S HA -0.191 4.277 4.470 -0.003 0.000 0.223 111 S C 2.188 176.840 174.600 0.086 0.000 1.032 111 S CA 1.725 60.009 58.200 0.140 0.000 1.005 111 S CB -0.560 62.738 63.200 0.163 0.000 0.867 111 S HN 0.423 nan 8.310 nan 0.000 0.449 112 I N 0.409 121.070 120.570 0.152 0.000 2.163 112 I HA -0.188 3.980 4.170 -0.003 0.000 0.243 112 I C 2.296 178.590 176.117 0.296 0.000 1.085 112 I CA 1.850 63.265 61.300 0.190 0.000 1.347 112 I CB -0.658 37.495 38.000 0.256 0.000 1.044 112 I HN 0.431 nan 8.210 nan 0.000 0.408 113 Y N 2.021 122.419 120.300 0.164 0.000 2.069 113 Y HA -0.289 4.259 4.550 -0.003 0.000 0.278 113 Y C 2.268 178.222 175.900 0.089 0.000 1.175 113 Y CA 1.706 59.877 58.100 0.117 0.000 1.134 113 Y CB -0.681 37.750 38.460 -0.049 0.000 0.965 113 Y HN 0.031 nan 8.280 nan 0.000 0.498 114 L N -0.044 120.989 121.223 -0.317 0.000 2.261 114 L HA -0.168 4.171 4.340 -0.003 0.000 0.216 114 L C 2.635 179.362 176.870 -0.239 0.000 1.114 114 L CA 0.997 55.586 54.840 -0.419 0.000 0.777 114 L CB -1.193 40.695 42.059 -0.285 0.000 0.910 114 L HN 0.493 nan 8.230 nan 0.000 0.440 115 G N -0.804 107.936 108.800 -0.099 0.000 2.414 115 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.215 115 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.215 115 G C 1.269 176.112 174.900 -0.095 0.000 1.188 115 G CA 0.451 45.485 45.100 -0.109 0.000 0.783 115 G HN 0.218 nan 8.290 nan 0.000 0.537 116 Y N 0.800 121.119 120.300 0.032 0.000 2.097 116 Y HA -0.127 4.421 4.550 -0.003 0.000 0.282 116 Y C 2.922 178.903 175.900 0.134 0.000 1.152 116 Y CA 0.933 59.155 58.100 0.203 0.000 1.136 116 Y CB -0.215 38.436 38.460 0.319 0.000 0.975 116 Y HN 0.045 nan 8.280 nan 0.000 0.498 117 I N -0.815 119.748 120.570 -0.011 0.000 2.300 117 I HA -0.356 3.813 4.170 -0.003 0.000 0.252 117 I C 2.553 178.361 176.117 -0.515 0.000 1.119 117 I CA 1.752 62.785 61.300 -0.445 0.000 1.384 117 I CB -1.565 35.850 38.000 -0.974 0.000 1.062 117 I HN 0.213 nan 8.210 nan 0.000 0.426 118 S N 0.485 116.003 115.700 -0.304 0.000 2.387 118 S HA -0.045 4.424 4.470 -0.003 0.000 0.226 118 S C 2.063 176.617 174.600 -0.077 0.000 1.026 118 S CA 0.696 58.766 58.200 -0.217 0.000 0.972 118 S CB -0.033 63.061 63.200 -0.178 0.000 0.814 118 S HN 0.348 nan 8.310 nan 0.000 0.477 119 I N 1.586 122.170 120.570 0.023 0.000 2.163 119 I HA -0.128 4.040 4.170 -0.003 0.000 0.240 119 I C 2.854 178.990 176.117 0.032 0.000 1.081 119 I CA 1.080 62.465 61.300 0.142 0.000 1.353 119 I CB -0.687 37.498 38.000 0.308 0.000 1.054 119 I HN 0.350 nan 8.210 nan 0.000 0.407 120 A N 0.492 123.233 122.820 -0.131 0.000 1.859 120 A HA -0.316 4.003 4.320 -0.003 0.000 0.217 120 A C 2.156 179.725 177.584 -0.025 0.000 1.198 120 A CA 2.186 54.047 52.037 -0.293 0.000 0.629 120 A CB -1.199 17.616 19.000 -0.307 0.000 0.830 120 A HN 0.443 nan 8.150 nan 0.000 0.446 121 H N -1.677 117.305 119.070 -0.147 0.000 2.460 121 H HA -0.165 4.389 4.556 -0.003 0.000 0.297 121 H C 1.913 177.186 175.328 -0.091 0.000 1.103 121 H CA 1.829 57.808 56.048 -0.115 0.000 1.292 121 H CB -0.517 29.171 29.762 -0.122 0.000 1.376 121 H HN 0.832 nan 8.280 nan 0.000 0.531 122 H N -0.908 118.102 119.070 -0.100 0.000 2.372 122 H HA -0.073 4.482 4.556 -0.002 0.000 0.301 122 H C 0.753 175.864 175.328 -0.362 0.000 1.065 122 H CA 1.291 57.172 56.048 -0.277 0.000 1.364 122 H CB -0.028 29.482 29.762 -0.421 0.000 1.406 122 H HN 0.250 nan 8.280 nan 0.000 0.521 123 Y N 0.240 120.498 120.300 -0.070 0.000 2.493 123 Y HA 0.186 4.735 4.550 -0.003 0.000 0.275 123 Y C 0.153 175.954 175.900 -0.165 0.000 1.183 123 Y CA -0.170 57.830 58.100 -0.166 0.000 1.258 123 Y CB -0.599 37.764 38.460 -0.161 0.000 1.108 123 Y HN 0.176 nan 8.280 nan 0.000 0.521 124 N N 0.023 118.700 118.700 -0.038 0.000 2.725 124 N HA -0.200 4.539 4.740 -0.003 0.000 0.251 124 N C -1.205 174.265 175.510 -0.067 0.000 1.031 124 N CA 0.457 53.472 53.050 -0.059 0.000 0.720 124 N CB -1.472 36.977 38.487 -0.062 0.000 0.930 124 N HN 0.139 nan 8.380 nan 0.000 0.543 125 I N 0.158 120.661 120.570 -0.112 0.000 2.612 125 I HA 0.200 4.369 4.170 -0.003 0.000 0.295 125 I C 1.018 177.079 176.117 -0.094 0.000 1.011 125 I CA -0.647 60.551 61.300 -0.170 0.000 1.326 125 I CB 0.821 38.561 38.000 -0.434 0.000 1.427 125 I HN 0.051 nan 8.210 nan 0.000 0.537 126 E N 3.369 123.541 120.200 -0.046 0.000 2.344 126 E HA 0.334 4.682 4.350 -0.003 0.000 0.270 126 E C -0.436 176.195 176.600 0.052 0.000 1.021 126 E CA 0.262 56.675 56.400 0.021 0.000 0.887 126 E CB 0.550 30.274 29.700 0.040 0.000 0.997 126 E HN 0.355 nan 8.360 nan 0.000 0.429 127 V N 2.730 122.717 119.914 0.122 0.000 2.886 127 V HA 0.300 4.419 4.120 -0.003 0.000 0.368 127 V C -1.947 174.327 176.094 0.300 0.000 1.313 127 V CA -0.911 61.513 62.300 0.208 0.000 1.491 127 V CB 0.821 32.757 31.823 0.187 0.000 1.345 127 V HN 0.597 nan 8.190 nan 0.000 0.646 128 P HA -0.264 nan 4.420 nan 0.000 0.216 128 P C 1.805 179.252 177.300 0.246 0.000 1.153 128 P CA 2.601 65.826 63.100 0.208 0.000 0.858 128 P CB 0.132 31.923 31.700 0.152 0.000 0.789 129 T N -1.590 113.135 114.554 0.285 0.000 2.653 129 T HA -0.252 4.096 4.350 -0.003 0.000 0.268 129 T C 1.680 176.586 174.700 0.343 0.000 1.035 129 T CA 1.585 63.858 62.100 0.288 0.000 1.154 129 T CB -1.095 67.976 68.868 0.338 0.000 0.862 129 T HN -0.035 nan 8.240 nan 0.000 0.441 130 F N 2.835 122.980 119.950 0.325 0.000 2.046 130 F HA -0.102 4.424 4.527 -0.003 0.000 0.297 130 F C 2.004 177.957 175.800 0.255 0.000 1.123 130 F CA 2.375 60.584 58.000 0.348 0.000 1.199 130 F CB -0.917 38.263 39.000 0.300 0.000 0.972 130 F HN 0.301 nan 8.300 nan 0.000 0.474 131 N N 0.163 118.999 118.700 0.226 0.000 2.272 131 N HA -0.170 4.569 4.740 -0.003 0.000 0.185 131 N C 1.118 176.628 175.510 0.001 0.000 1.014 131 N CA 1.567 54.657 53.050 0.066 0.000 0.870 131 N CB -0.276 38.334 38.487 0.205 0.000 0.975 131 N HN 0.382 nan 8.380 nan 0.000 0.433 132 K N -0.741 119.688 120.400 0.049 0.000 2.444 132 K HA 0.145 4.463 4.320 -0.003 0.000 0.193 132 K C 0.934 177.540 176.600 0.009 0.000 1.024 132 K CA 0.925 57.234 56.287 0.036 0.000 1.077 132 K CB 0.462 33.001 32.500 0.064 0.000 0.833 132 K HN 0.363 nan 8.250 nan 0.000 0.517 133 T N -3.121 111.418 114.554 -0.026 0.000 3.154 133 T HA 0.021 4.369 4.350 -0.003 0.000 0.258 133 T C 1.690 176.374 174.700 -0.027 0.000 0.899 133 T CA -0.113 61.978 62.100 -0.015 0.000 0.908 133 T CB -0.338 68.546 68.868 0.026 0.000 1.260 133 T HN -0.011 nan 8.240 nan 0.000 0.521 134 I N 3.006 123.497 120.570 -0.132 0.000 2.143 134 I HA -0.191 3.978 4.170 -0.003 0.000 0.245 134 I C 2.343 178.479 176.117 0.032 0.000 1.068 134 I CA 1.994 63.270 61.300 -0.041 0.000 1.326 134 I CB -2.278 35.544 38.000 -0.297 0.000 1.028 134 I HN 0.199 nan 8.210 nan 0.000 0.412 135 T N -0.034 114.509 114.554 -0.018 0.000 2.665 135 T HA -0.253 4.096 4.350 -0.003 0.000 0.268 135 T C 2.080 176.800 174.700 0.034 0.000 1.035 135 T CA 2.228 64.338 62.100 0.018 0.000 1.151 135 T CB -0.596 68.275 68.868 0.005 0.000 0.862 135 T HN 0.580 nan 8.240 nan 0.000 0.438 136 S N 0.772 116.484 115.700 0.021 0.000 2.355 136 S HA -0.156 4.313 4.470 -0.003 0.000 0.222 136 S C 1.785 176.407 174.600 0.037 0.000 1.031 136 S CA 1.372 59.584 58.200 0.021 0.000 0.993 136 S CB -0.578 62.621 63.200 -0.001 0.000 0.859 136 S HN 0.346 nan 8.310 nan 0.000 0.453 137 D N 1.520 121.945 120.400 0.041 0.000 2.092 137 D HA -0.085 4.554 4.640 -0.003 0.000 0.193 137 D C 1.990 178.272 176.300 -0.029 0.000 0.994 137 D CA 1.311 55.323 54.000 0.020 0.000 0.828 137 D CB -0.547 40.335 40.800 0.137 0.000 0.963 137 D HN 0.407 nan 8.370 nan 0.000 0.450 138 L N 0.110 121.368 121.223 0.059 0.000 2.083 138 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 138 L C 2.358 179.295 176.870 0.112 0.000 1.083 138 L CA 0.887 55.800 54.840 0.122 0.000 0.752 138 L CB -0.358 41.814 42.059 0.188 0.000 0.899 138 L HN -0.059 nan 8.230 nan 0.000 0.433 139 K N -0.398 120.051 120.400 0.083 0.000 2.032 139 K HA -0.219 4.099 4.320 -0.003 0.000 0.209 139 K C 2.215 178.846 176.600 0.052 0.000 1.048 139 K CA 1.455 57.786 56.287 0.072 0.000 0.927 139 K CB -0.558 31.977 32.500 0.059 0.000 0.712 139 K HN 0.335 nan 8.250 nan 0.000 0.441 140 H N -0.118 118.917 119.070 -0.058 0.000 2.353 140 H HA -0.075 4.479 4.556 -0.002 0.000 0.300 140 H C 1.889 177.119 175.328 -0.163 0.000 1.090 140 H CA 1.793 57.782 56.048 -0.097 0.000 1.327 140 H CB 0.042 29.737 29.762 -0.112 0.000 1.383 140 H HN 0.108 nan 8.280 nan 0.000 0.508 141 L N -0.411 120.606 121.223 -0.343 0.000 2.093 141 L HA -0.181 4.158 4.340 -0.003 0.000 0.208 141 L C 1.458 177.890 176.870 -0.731 0.000 1.085 141 L CA 1.183 55.639 54.840 -0.640 0.000 0.755 141 L CB -0.194 41.392 42.059 -0.788 0.000 0.904 141 L HN 0.297 nan 8.230 nan 0.000 0.435 142 Y N -2.678 117.574 120.300 -0.080 0.000 2.500 142 Y HA 0.072 4.621 4.550 -0.003 0.000 0.246 142 Y C 1.835 177.740 175.900 0.010 0.000 1.146 142 Y CA -0.615 57.488 58.100 0.005 0.000 1.230 142 Y CB -0.004 38.494 38.460 0.063 0.000 1.214 142 Y HN 0.036 nan 8.280 nan 0.000 0.526 143 D N 1.303 121.749 120.400 0.077 0.000 2.133 143 D HA -0.150 4.489 4.640 -0.003 0.000 0.195 143 D C 0.605 176.931 176.300 0.042 0.000 0.997 143 D CA 1.502 55.536 54.000 0.057 0.000 0.840 143 D CB 0.181 40.994 40.800 0.022 0.000 0.947 143 D HN 0.331 nan 8.370 nan 0.000 0.452 144 K N 0.625 121.024 120.400 -0.000 0.000 2.861 144 K HA 0.194 4.512 4.320 -0.003 0.000 0.210 144 K C 0.002 176.584 176.600 -0.029 0.000 1.112 144 K CA -0.485 55.796 56.287 -0.011 0.000 1.076 144 K CB 1.321 33.802 32.500 -0.032 0.000 0.853 144 K HN -0.146 nan 8.250 nan 0.000 0.463 145 R N 0.717 121.222 120.500 0.008 0.000 2.532 145 R HA 0.214 4.552 4.340 -0.003 0.000 0.272 145 R C 1.279 177.494 176.300 -0.141 0.000 1.032 145 R CA 0.079 56.131 56.100 -0.080 0.000 1.089 145 R CB 1.223 31.552 30.300 0.048 0.000 1.098 145 R HN 0.321 nan 8.270 nan 0.000 0.526 146 T N -3.942 110.402 114.554 -0.350 0.000 3.029 146 T HA 0.164 4.512 4.350 -0.003 0.000 0.256 146 T C 0.204 174.623 174.700 -0.468 0.000 0.914 146 T CA -0.048 61.888 62.100 -0.273 0.000 0.880 146 T CB 0.551 69.339 68.868 -0.132 0.000 1.246 146 T HN 0.392 nan 8.240 nan 0.000 0.523 147 T N 1.921 116.011 114.554 -0.773 0.000 2.893 147 T HA 0.732 5.081 4.350 -0.003 0.000 0.293 147 T C -1.697 172.259 174.700 -1.241 0.000 1.027 147 T CA -0.471 61.182 62.100 -0.744 0.000 0.988 147 T CB 1.593 70.165 68.868 -0.492 0.000 1.043 147 T HN 0.196 nan 8.240 nan 0.000 0.461 148 F N 1.388 121.111 119.950 -0.379 0.000 2.546 148 F HA 0.753 5.278 4.527 -0.003 0.000 0.320 148 F C -0.438 175.160 175.800 -0.337 0.000 1.076 148 F CA -1.229 56.564 58.000 -0.345 0.000 0.928 148 F CB 1.226 40.122 39.000 -0.174 0.000 1.189 148 F HN 0.452 nan 8.300 nan 0.000 0.465 149 F N -0.367 119.851 119.950 0.446 0.000 2.572 149 F HA 0.572 5.097 4.527 -0.003 0.000 0.342 149 F C 1.505 177.636 175.800 0.552 0.000 1.064 149 F CA -0.711 57.551 58.000 0.436 0.000 1.008 149 F CB 0.488 39.621 39.000 0.222 0.000 1.303 149 F HN 0.599 nan 8.300 nan 0.000 0.492 150 G N 0.522 109.749 108.800 0.711 0.000 2.553 150 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.218 150 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.218 150 G C 1.569 176.727 174.900 0.430 0.000 1.195 150 G CA 1.473 46.860 45.100 0.479 0.000 0.779 150 G HN 0.607 nan 8.290 nan 0.000 0.577 151 I N 1.364 122.160 120.570 0.377 0.000 2.300 151 I HA -0.174 3.994 4.170 -0.003 0.000 0.252 151 I C 1.938 178.258 176.117 0.338 0.000 1.119 151 I CA 1.514 62.998 61.300 0.306 0.000 1.384 151 I CB -0.285 37.868 38.000 0.255 0.000 1.062 151 I HN 0.116 nan 8.210 nan 0.000 0.426 152 D N -0.621 120.017 120.400 0.397 0.000 2.117 152 D HA -0.199 4.439 4.640 -0.003 0.000 0.198 152 D C 2.119 178.464 176.300 0.076 0.000 0.982 152 D CA 1.588 55.780 54.000 0.321 0.000 0.828 152 D CB -0.327 40.696 40.800 0.372 0.000 0.967 152 D HN 0.438 nan 8.370 nan 0.000 0.464 153 Y N 1.347 121.723 120.300 0.128 0.000 2.293 153 Y HA -0.086 4.463 4.550 -0.002 0.000 0.291 153 Y C 2.455 178.402 175.900 0.078 0.000 1.137 153 Y CA 0.879 59.006 58.100 0.045 0.000 1.202 153 Y CB -0.172 38.272 38.460 -0.027 0.000 0.990 153 Y HN 0.020 nan 8.280 nan 0.000 0.537 154 E N 0.652 121.008 120.200 0.260 0.000 2.047 154 E HA -0.194 4.155 4.350 -0.003 0.000 0.191 154 E C 2.064 178.763 176.600 0.164 0.000 0.987 154 E CA 1.400 57.912 56.400 0.187 0.000 0.799 154 E CB -0.285 29.521 29.700 0.178 0.000 0.752 154 E HN 0.454 nan 8.360 nan 0.000 0.449 155 I N 0.531 121.229 120.570 0.213 0.000 2.127 155 I HA -0.302 3.866 4.170 -0.003 0.000 0.241 155 I C 2.430 178.652 176.117 0.175 0.000 1.075 155 I CA 1.016 62.469 61.300 0.254 0.000 1.334 155 I CB -0.235 38.022 38.000 0.429 0.000 1.040 155 I HN 0.091 nan 8.210 nan 0.000 0.405 156 V N -0.065 119.906 119.914 0.094 0.000 2.469 156 V HA -0.299 3.820 4.120 -0.003 0.000 0.251 156 V C 2.516 178.637 176.094 0.045 0.000 1.064 156 V CA 2.039 64.352 62.300 0.021 0.000 1.066 156 V CB -0.495 31.274 31.823 -0.090 0.000 0.667 156 V HN 0.377 nan 8.190 nan 0.000 0.461 157 S N 0.363 116.102 115.700 0.065 0.000 2.368 157 S HA -0.161 4.307 4.470 -0.003 0.000 0.225 157 S C 1.858 176.471 174.600 0.021 0.000 1.030 157 S CA 1.475 59.698 58.200 0.038 0.000 0.999 157 S CB -0.361 62.869 63.200 0.049 0.000 0.844 157 S HN 0.673 nan 8.310 nan 0.000 0.459 158 N N 1.444 120.164 118.700 0.033 0.000 2.270 158 N HA 0.019 4.757 4.740 -0.003 0.000 0.181 158 N C 1.634 177.154 175.510 0.017 0.000 1.016 158 N CA 0.410 53.461 53.050 0.001 0.000 0.870 158 N CB -0.497 37.984 38.487 -0.010 0.000 0.979 158 N HN 0.226 nan 8.380 nan 0.000 0.431 159 L N 1.418 122.682 121.223 0.069 0.000 1.989 159 L HA -0.041 4.298 4.340 -0.003 0.000 0.211 159 L C 2.037 178.960 176.870 0.087 0.000 1.071 159 L CA 1.231 56.139 54.840 0.113 0.000 0.749 159 L CB -1.036 41.107 42.059 0.140 0.000 0.890 159 L HN 0.154 nan 8.230 nan 0.000 0.431 160 L N -0.218 121.038 121.223 0.056 0.000 2.349 160 L HA -0.241 4.098 4.340 -0.003 0.000 0.220 160 L C 1.965 178.868 176.870 0.055 0.000 1.130 160 L CA 1.056 55.931 54.840 0.058 0.000 0.791 160 L CB -0.467 41.614 42.059 0.036 0.000 0.918 160 L HN 0.418 nan 8.230 nan 0.000 0.444 161 N N -0.497 118.221 118.700 0.030 0.000 2.395 161 N HA -0.082 4.656 4.740 -0.003 0.000 0.175 161 N C 1.121 176.652 175.510 0.034 0.000 1.029 161 N CA 0.824 53.880 53.050 0.009 0.000 0.897 161 N CB 0.521 38.985 38.487 -0.039 0.000 0.991 161 N HN 0.170 nan 8.380 nan 0.000 0.441 162 V N -2.003 117.942 119.914 0.051 0.000 3.159 162 V HA 0.490 4.608 4.120 -0.003 0.000 0.333 162 V C -0.127 176.123 176.094 0.259 0.000 1.424 162 V CA -0.342 62.011 62.300 0.088 0.000 1.125 162 V CB -0.309 31.367 31.823 -0.244 0.000 1.075 162 V HN -0.049 nan 8.190 nan 0.000 0.482 163 L N 0.006 121.362 121.223 0.223 0.000 2.415 163 L HA 0.649 4.988 4.340 -0.003 0.000 0.256 163 L C -2.765 174.204 176.870 0.165 0.000 1.010 163 L CA -1.862 53.121 54.840 0.239 0.000 0.826 163 L CB 3.048 45.248 42.059 0.235 0.000 1.405 163 L HN -0.040 nan 8.230 nan 0.000 0.410 164 P HA 0.046 nan 4.420 nan 0.000 0.271 164 P C -0.031 177.353 177.300 0.140 0.000 1.216 164 P CA -0.105 63.076 63.100 0.135 0.000 0.776 164 P CB 0.453 32.220 31.700 0.111 0.000 0.881 165 Y N 3.268 123.598 120.300 0.050 0.000 2.102 165 Y HA -0.355 4.194 4.550 -0.003 0.000 0.280 165 Y C 1.763 177.693 175.900 0.049 0.000 1.178 165 Y CA 2.138 60.265 58.100 0.045 0.000 1.146 165 Y CB -0.465 38.020 38.460 0.042 0.000 0.968 165 Y HN 0.396 nan 8.280 nan 0.000 0.504 166 E N 0.345 120.597 120.200 0.086 0.000 2.130 166 E HA -0.233 4.116 4.350 -0.003 0.000 0.196 166 E C 1.905 178.460 176.600 -0.075 0.000 0.998 166 E CA 1.961 58.361 56.400 -0.000 0.000 0.806 166 E CB -0.324 29.420 29.700 0.073 0.000 0.738 166 E HN 0.677 nan 8.360 nan 0.000 0.459 167 E N -0.074 120.105 120.200 -0.036 0.000 2.285 167 E HA -0.050 4.298 4.350 -0.003 0.000 0.194 167 E C 1.685 178.247 176.600 -0.062 0.000 0.997 167 E CA 0.783 57.169 56.400 -0.022 0.000 0.845 167 E CB 0.285 30.005 29.700 0.034 0.000 0.782 167 E HN 0.142 nan 8.360 nan 0.000 0.491 168 V N 0.918 120.745 119.914 -0.143 0.000 2.795 168 V HA -0.163 3.955 4.120 -0.003 0.000 0.243 168 V C 2.460 178.393 176.094 -0.269 0.000 1.069 168 V CA 1.254 63.453 62.300 -0.169 0.000 1.089 168 V CB 0.018 31.761 31.823 -0.133 0.000 0.756 168 V HN 0.287 nan 8.190 nan 0.000 0.471 169 S N 2.430 117.835 115.700 -0.491 0.000 2.378 169 S HA -0.345 4.124 4.470 -0.003 0.000 0.229 169 S C 2.194 176.679 174.600 -0.192 0.000 1.052 169 S CA 2.288 60.227 58.200 -0.435 0.000 1.084 169 S CB -1.233 61.651 63.200 -0.528 0.000 0.950 169 S HN 0.759 nan 8.310 nan 0.000 0.440 170 S N 2.566 118.175 115.700 -0.152 0.000 2.392 170 S HA -0.105 4.364 4.470 -0.003 0.000 0.232 170 S C 1.867 176.409 174.600 -0.096 0.000 1.041 170 S CA 1.560 59.704 58.200 -0.093 0.000 1.026 170 S CB -1.045 62.119 63.200 -0.061 0.000 0.845 170 S HN 0.657 nan 8.310 nan 0.000 0.465 171 I N 0.958 121.446 120.570 -0.137 0.000 2.500 171 I HA -0.031 4.137 4.170 -0.003 0.000 0.252 171 I C 2.291 178.245 176.117 -0.272 0.000 1.142 171 I CA 0.837 62.006 61.300 -0.219 0.000 1.451 171 I CB -0.341 37.485 38.000 -0.291 0.000 1.093 171 I HN 0.306 nan 8.210 nan 0.000 0.430 172 I N 0.575 121.052 120.570 -0.156 0.000 2.141 172 I HA -0.226 3.943 4.170 -0.003 0.000 0.236 172 I C 2.471 178.631 176.117 0.071 0.000 1.071 172 I CA 0.905 62.188 61.300 -0.029 0.000 1.345 172 I CB -0.524 37.558 38.000 0.137 0.000 1.066 172 I HN 0.077 nan 8.210 nan 0.000 0.406 173 K N 0.714 121.162 120.400 0.080 0.000 2.137 173 K HA -0.218 4.100 4.320 -0.003 0.000 0.216 173 K C -0.459 176.207 176.600 0.110 0.000 1.052 173 K CA 1.958 58.299 56.287 0.089 0.000 0.939 173 K CB -2.206 30.263 32.500 -0.052 0.000 0.724 173 K HN 0.392 nan 8.250 nan 0.000 0.465 174 P HA 0.007 nan 4.420 nan 0.000 0.241 174 P C 0.952 178.231 177.300 -0.034 0.000 1.191 174 P CA 0.853 63.975 63.100 0.038 0.000 0.771 174 P CB -0.028 31.712 31.700 0.066 0.000 0.929 175 M N -2.050 117.410 119.600 -0.233 0.000 2.561 175 M HA 0.113 4.591 4.480 -0.003 0.000 0.238 175 M C -0.147 176.013 176.300 -0.232 0.000 1.131 175 M CA 0.688 55.696 55.300 -0.486 0.000 1.046 175 M CB -0.055 31.989 32.600 -0.925 0.000 1.532 175 M HN -0.150 nan 8.290 nan 0.000 0.497 176 Y N 0.056 120.437 120.300 0.134 0.000 2.576 176 Y HA 0.490 5.038 4.550 -0.003 0.000 0.346 176 Y C -2.176 173.819 175.900 0.158 0.000 1.018 176 Y CA -2.561 55.649 58.100 0.184 0.000 1.050 176 Y CB 0.667 39.230 38.460 0.173 0.000 1.280 176 Y HN -0.097 nan 8.280 nan 0.000 0.474 177 P HA 0.228 nan 4.420 nan 0.000 0.276 177 P C -0.742 176.710 177.300 0.253 0.000 1.244 177 P CA -0.163 63.119 63.100 0.303 0.000 0.801 177 P CB 1.117 32.881 31.700 0.107 0.000 1.006 178 I N 1.709 122.454 120.570 0.291 0.000 2.581 178 I HA -0.005 4.164 4.170 -0.003 0.000 0.288 178 I C 1.608 177.860 176.117 0.226 0.000 1.047 178 I CA -0.271 61.139 61.300 0.182 0.000 1.374 178 I CB 0.946 39.001 38.000 0.091 0.000 1.423 178 I HN 0.283 nan 8.210 nan 0.000 0.549 179 V N 0.759 120.771 119.914 0.163 0.000 3.572 179 V HA 0.439 4.557 4.120 -0.003 0.000 0.260 179 V C 0.333 176.425 176.094 -0.003 0.000 1.324 179 V CA 0.389 62.764 62.300 0.125 0.000 1.068 179 V CB 0.835 32.730 31.823 0.121 0.000 0.837 179 V HN 0.682 nan 8.190 nan 0.000 0.450 180 D N 0.313 120.669 120.400 -0.073 0.000 2.552 180 D HA 0.503 5.142 4.640 -0.003 0.000 0.239 180 D C -1.192 174.816 176.300 -0.487 0.000 1.139 180 D CA -0.010 53.783 54.000 -0.346 0.000 0.914 180 D CB 2.519 42.979 40.800 -0.566 0.000 1.461 180 D HN 0.239 nan 8.370 nan 0.000 0.462 181 S N 0.218 115.535 115.700 -0.638 0.000 2.475 181 S HA 0.537 5.005 4.470 -0.003 0.000 0.298 181 S C -0.972 173.096 174.600 -0.886 0.000 1.119 181 S CA -0.482 57.431 58.200 -0.479 0.000 1.085 181 S CB 0.221 63.288 63.200 -0.222 0.000 1.028 181 S HN 0.296 nan 8.310 nan 0.000 0.489 182 F N 3.373 123.068 119.950 -0.424 0.000 2.818 182 F HA 0.571 5.098 4.527 -0.001 0.000 0.369 182 F C 0.939 176.650 175.800 -0.149 0.000 1.327 182 F CA 0.169 57.916 58.000 -0.421 0.000 1.211 182 F CB 0.781 39.306 39.000 -0.792 0.000 1.036 182 F HN 0.987 nan 8.300 nan 0.000 0.510 183 G N 0.458 109.275 108.800 0.028 0.000 2.629 183 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.686 183 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.686 183 G C 0.562 175.503 174.900 0.069 0.000 1.232 183 G CA -0.991 44.119 45.100 0.016 0.000 0.803 183 G HN -0.022 nan 8.290 nan 0.000 0.638 184 K N 0.246 120.644 120.400 -0.003 0.000 2.020 184 K HA -0.110 4.208 4.320 -0.003 0.000 0.212 184 K C 1.917 178.552 176.600 0.058 0.000 1.050 184 K CA 2.164 58.458 56.287 0.011 0.000 0.929 184 K CB -0.468 32.014 32.500 -0.029 0.000 0.714 184 K HN 0.615 nan 8.250 nan 0.000 0.443 185 D N -0.019 120.424 120.400 0.072 0.000 2.123 185 D HA -0.182 4.457 4.640 -0.003 0.000 0.196 185 D C 1.967 178.358 176.300 0.152 0.000 0.992 185 D CA 1.031 55.091 54.000 0.100 0.000 0.833 185 D CB -0.383 40.480 40.800 0.104 0.000 0.954 185 D HN 0.282 nan 8.370 nan 0.000 0.455 186 Y N 1.933 122.274 120.300 0.068 0.000 2.133 186 Y HA -0.190 4.359 4.550 -0.003 0.000 0.287 186 Y C 1.749 177.655 175.900 0.010 0.000 1.134 186 Y CA 1.710 59.857 58.100 0.079 0.000 1.133 186 Y CB -0.118 38.434 38.460 0.154 0.000 0.987 186 Y HN -0.189 nan 8.280 nan 0.000 0.502 187 D N 0.511 121.012 120.400 0.169 0.000 2.133 187 D HA -0.232 4.407 4.640 -0.003 0.000 0.195 187 D C 2.330 178.634 176.300 0.005 0.000 0.997 187 D CA 1.279 55.307 54.000 0.047 0.000 0.840 187 D CB -0.576 40.269 40.800 0.075 0.000 0.947 187 D HN 0.342 nan 8.370 nan 0.000 0.452 188 L N 1.153 122.400 121.223 0.040 0.000 1.994 188 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 188 L C 2.391 179.334 176.870 0.121 0.000 1.071 188 L CA 2.410 57.297 54.840 0.077 0.000 0.745 188 L CB -1.322 40.763 42.059 0.044 0.000 0.892 188 L HN 0.201 nan 8.230 nan 0.000 0.431 189 T N -1.533 113.049 114.554 0.048 0.000 2.788 189 T HA -0.192 4.157 4.350 -0.003 0.000 0.268 189 T C 1.982 176.694 174.700 0.019 0.000 1.044 189 T CA 1.534 63.676 62.100 0.071 0.000 1.139 189 T CB -0.919 68.006 68.868 0.095 0.000 0.867 189 T HN 0.587 nan 8.240 nan 0.000 0.454 190 I N -0.322 120.097 120.570 -0.253 0.000 2.361 190 I HA -0.148 4.020 4.170 -0.003 0.000 0.251 190 I C 2.531 178.701 176.117 0.089 0.000 1.133 190 I CA 1.311 62.413 61.300 -0.329 0.000 1.413 190 I CB -0.738 36.815 38.000 -0.744 0.000 1.073 190 I HN 0.204 nan 8.210 nan 0.000 0.424 191 Q N 1.194 121.074 119.800 0.134 0.000 2.083 191 Q HA -0.095 4.243 4.340 -0.003 0.000 0.198 191 Q C 2.288 178.304 176.000 0.026 0.000 0.969 191 Q CA 2.135 58.076 55.803 0.229 0.000 0.838 191 Q CB -0.168 28.848 28.738 0.464 0.000 0.900 191 Q HN 0.556 nan 8.270 nan 0.000 0.436 192 T N 0.777 115.392 114.554 0.101 0.000 2.699 192 T HA -0.152 4.197 4.350 -0.003 0.000 0.268 192 T C 2.021 176.648 174.700 -0.121 0.000 1.036 192 T CA 1.371 63.414 62.100 -0.095 0.000 1.147 192 T CB -0.323 68.619 68.868 0.123 0.000 0.862 192 T HN 0.045 nan 8.240 nan 0.000 0.446 193 V N 1.528 121.456 119.914 0.025 0.000 2.287 193 V HA -0.158 3.961 4.120 -0.003 0.000 0.248 193 V C 2.506 178.510 176.094 -0.151 0.000 1.053 193 V CA 1.576 63.890 62.300 0.022 0.000 1.027 193 V CB -0.748 31.225 31.823 0.250 0.000 0.646 193 V HN 0.445 nan 8.190 nan 0.000 0.447 194 L N -0.316 120.824 121.223 -0.138 0.000 1.989 194 L HA -0.208 4.131 4.340 -0.003 0.000 0.211 194 L C 2.701 179.351 176.870 -0.365 0.000 1.071 194 L CA 1.846 56.517 54.840 -0.281 0.000 0.749 194 L CB -0.846 41.146 42.059 -0.111 0.000 0.890 194 L HN 0.262 nan 8.230 nan 0.000 0.431 195 K N 0.551 120.715 120.400 -0.393 0.000 2.020 195 K HA -0.215 4.103 4.320 -0.003 0.000 0.212 195 K C 1.897 178.295 176.600 -0.336 0.000 1.050 195 K CA 1.968 57.986 56.287 -0.448 0.000 0.929 195 K CB -0.271 31.805 32.500 -0.707 0.000 0.714 195 K HN 0.323 nan 8.250 nan 0.000 0.443 196 N N 0.644 119.166 118.700 -0.297 0.000 2.142 196 N HA -0.121 4.617 4.740 -0.003 0.000 0.186 196 N C 1.755 177.127 175.510 -0.231 0.000 1.023 196 N CA 1.461 54.382 53.050 -0.215 0.000 0.852 196 N CB -0.517 37.880 38.487 -0.150 0.000 0.998 196 N HN 0.286 nan 8.380 nan 0.000 0.424 197 A N 0.986 123.595 122.820 -0.352 0.000 1.902 197 A HA -0.081 4.238 4.320 -0.003 0.000 0.217 197 A C 2.215 179.497 177.584 -0.504 0.000 1.181 197 A CA 1.007 52.733 52.037 -0.518 0.000 0.623 197 A CB -0.716 17.601 19.000 -1.139 0.000 0.818 197 A HN 0.238 nan 8.150 nan 0.000 0.443 198 L N -0.319 120.641 121.223 -0.439 0.000 2.056 198 L HA -0.091 4.248 4.340 -0.003 0.000 0.207 198 L C 2.422 179.208 176.870 -0.140 0.000 1.078 198 L CA 2.777 57.506 54.840 -0.184 0.000 0.749 198 L CB -1.137 40.831 42.059 -0.152 0.000 0.901 198 L HN 0.353 nan 8.230 nan 0.000 0.433 199 T N 0.107 114.568 114.554 -0.154 0.000 2.684 199 T HA -0.185 4.163 4.350 -0.003 0.000 0.267 199 T C 1.974 176.619 174.700 -0.092 0.000 1.036 199 T CA 2.167 64.210 62.100 -0.096 0.000 1.148 199 T CB -0.336 68.473 68.868 -0.097 0.000 0.863 199 T HN 0.338 nan 8.240 nan 0.000 0.436 200 I N 0.910 121.405 120.570 -0.125 0.000 2.226 200 I HA -0.170 3.998 4.170 -0.003 0.000 0.245 200 I C 2.711 178.722 176.117 -0.177 0.000 1.100 200 I CA 0.911 62.137 61.300 -0.124 0.000 1.374 200 I CB -0.384 37.553 38.000 -0.104 0.000 1.057 200 I HN 0.185 nan 8.210 nan 0.000 0.413 201 S N 0.867 116.433 115.700 -0.224 0.000 2.359 201 S HA -0.140 4.329 4.470 -0.003 0.000 0.224 201 S C 2.008 176.560 174.600 -0.079 0.000 1.035 201 S CA 1.173 59.256 58.200 -0.195 0.000 1.018 201 S CB -0.182 62.969 63.200 -0.081 0.000 0.876 201 S HN 0.271 nan 8.310 nan 0.000 0.448 202 I N 1.642 122.188 120.570 -0.041 0.000 2.142 202 I HA -0.132 4.036 4.170 -0.003 0.000 0.240 202 I C 2.331 178.445 176.117 -0.005 0.000 1.078 202 I CA 1.309 62.611 61.300 0.003 0.000 1.343 202 I CB -1.191 36.809 38.000 0.002 0.000 1.046 202 I HN 0.318 nan 8.210 nan 0.000 0.405 203 M N 0.733 120.321 119.600 -0.020 0.000 2.082 203 M HA -0.216 4.263 4.480 -0.003 0.000 0.258 203 M C 1.491 177.782 176.300 -0.014 0.000 1.069 203 M CA 1.634 56.928 55.300 -0.011 0.000 1.102 203 M CB -1.572 31.018 32.600 -0.018 0.000 1.336 203 M HN 0.276 nan 8.290 nan 0.000 0.404 204 N N 0.165 118.843 118.700 -0.036 0.000 2.449 204 N HA 0.007 4.745 4.740 -0.003 0.000 0.191 204 N C 0.217 175.713 175.510 -0.023 0.000 1.161 204 N CA 0.102 53.133 53.050 -0.031 0.000 0.863 204 N CB 0.007 38.462 38.487 -0.053 0.000 0.980 204 N HN 0.136 nan 8.380 nan 0.000 0.458 205 R N -0.188 120.304 120.500 -0.012 0.000 4.000 205 R HA -0.176 4.162 4.340 -0.003 0.000 0.362 205 R C -0.303 176.002 176.300 0.008 0.000 1.183 205 R CA 0.286 56.388 56.100 0.004 0.000 1.011 205 R CB -2.575 27.726 30.300 0.001 0.000 1.501 205 R HN 0.222 nan 8.270 nan 0.000 0.553 206 N N 1.461 120.153 118.700 -0.014 0.000 2.671 206 N HA 0.016 4.755 4.740 -0.003 0.000 0.274 206 N C 1.058 176.590 175.510 0.036 0.000 1.188 206 N CA 0.193 53.239 53.050 -0.007 0.000 1.065 206 N CB 0.083 38.534 38.487 -0.059 0.000 1.415 206 N HN 0.373 nan 8.380 nan 0.000 0.511 207 L N 1.519 122.795 121.223 0.089 0.000 2.275 207 L HA -0.120 4.218 4.340 -0.003 0.000 0.215 207 L C 2.278 179.259 176.870 0.185 0.000 1.119 207 L CA 0.817 55.789 54.840 0.220 0.000 0.790 207 L CB -0.168 42.030 42.059 0.230 0.000 0.919 207 L HN 0.426 nan 8.230 nan 0.000 0.443 208 K N 0.184 120.636 120.400 0.086 0.000 2.062 208 K HA -0.142 4.177 4.320 -0.003 0.000 0.205 208 K C 2.082 178.682 176.600 -0.001 0.000 1.051 208 K CA 0.923 57.237 56.287 0.044 0.000 0.941 208 K CB 0.222 32.731 32.500 0.015 0.000 0.719 208 K HN 0.161 nan 8.250 nan 0.000 0.440 209 E N 0.581 120.778 120.200 -0.005 0.000 2.031 209 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 209 E C 2.035 178.642 176.600 0.012 0.000 0.994 209 E CA 1.212 57.602 56.400 -0.016 0.000 0.800 209 E CB -0.473 29.252 29.700 0.041 0.000 0.752 209 E HN 0.389 nan 8.360 nan 0.000 0.447 210 A N 1.551 124.388 122.820 0.028 0.000 1.915 210 A HA -0.343 3.975 4.320 -0.003 0.000 0.220 210 A C 2.234 179.669 177.584 -0.248 0.000 1.198 210 A CA 2.554 54.571 52.037 -0.033 0.000 0.647 210 A CB -0.767 18.223 19.000 -0.017 0.000 0.825 210 A HN 0.234 nan 8.150 nan 0.000 0.456 211 Q N -1.339 118.249 119.800 -0.354 0.000 2.045 211 Q HA -0.245 4.094 4.340 -0.003 0.000 0.206 211 Q C 1.895 177.776 176.000 -0.198 0.000 0.991 211 Q CA 2.622 58.176 55.803 -0.416 0.000 0.851 211 Q CB -0.753 27.884 28.738 -0.169 0.000 0.911 211 Q HN 0.740 nan 8.270 nan 0.000 0.418 212 Y N -0.270 119.861 120.300 -0.281 0.000 2.081 212 Y HA -0.328 4.221 4.550 -0.002 0.000 0.280 212 Y C 1.766 177.459 175.900 -0.345 0.000 1.163 212 Y CA 2.252 60.150 58.100 -0.336 0.000 1.135 212 Y CB -0.784 37.389 38.460 -0.478 0.000 0.970 212 Y HN 0.266 nan 8.280 nan 0.000 0.498 213 Y N -0.043 120.099 120.300 -0.264 0.000 2.274 213 Y HA -0.211 4.337 4.550 -0.003 0.000 0.290 213 Y C 2.505 178.249 175.900 -0.260 0.000 1.145 213 Y CA 1.488 59.360 58.100 -0.380 0.000 1.203 213 Y CB -0.760 37.573 38.460 -0.212 0.000 0.984 213 Y HN 0.181 nan 8.280 nan 0.000 0.533 214 I N -0.019 120.502 120.570 -0.081 0.000 2.226 214 I HA -0.338 3.830 4.170 -0.003 0.000 0.245 214 I C 1.662 177.781 176.117 0.002 0.000 1.100 214 I CA 1.685 62.961 61.300 -0.039 0.000 1.374 214 I CB -0.464 37.452 38.000 -0.140 0.000 1.057 214 I HN 0.312 nan 8.210 nan 0.000 0.413 215 N N 0.077 118.721 118.700 -0.092 0.000 2.142 215 N HA -0.187 4.551 4.740 -0.003 0.000 0.186 215 N C 1.872 177.350 175.510 -0.054 0.000 1.023 215 N CA 0.695 53.706 53.050 -0.065 0.000 0.852 215 N CB -0.037 38.396 38.487 -0.090 0.000 0.998 215 N HN 0.274 nan 8.380 nan 0.000 0.424 216 Q N 0.473 120.162 119.800 -0.185 0.000 2.096 216 Q HA -0.163 4.175 4.340 -0.003 0.000 0.204 216 Q C 1.869 177.915 176.000 0.077 0.000 0.982 216 Q CA 1.251 56.981 55.803 -0.122 0.000 0.850 216 Q CB -0.547 27.937 28.738 -0.425 0.000 0.901 216 Q HN 0.424 nan 8.270 nan 0.000 0.422 217 F N 1.746 121.654 119.950 -0.070 0.000 2.113 217 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 217 F C 2.229 178.032 175.800 0.005 0.000 1.103 217 F CA 1.580 59.570 58.000 -0.018 0.000 1.248 217 F CB -0.084 38.898 39.000 -0.030 0.000 0.999 217 F HN 0.025 nan 8.300 nan 0.000 0.475 218 E N -0.442 119.740 120.200 -0.030 0.000 2.085 218 E HA -0.281 4.067 4.350 -0.003 0.000 0.194 218 E C 2.150 178.678 176.600 -0.119 0.000 0.994 218 E CA 1.735 58.061 56.400 -0.123 0.000 0.801 218 E CB -0.563 29.139 29.700 0.003 0.000 0.743 218 E HN 0.610 nan 8.360 nan 0.000 0.453 219 H N -0.052 118.952 119.070 -0.111 0.000 2.387 219 H HA -0.048 4.507 4.556 -0.002 0.000 0.299 219 H C 1.879 177.146 175.328 -0.102 0.000 1.099 219 H CA 1.699 57.700 56.048 -0.079 0.000 1.315 219 H CB -0.313 29.431 29.762 -0.031 0.000 1.380 219 H HN 0.172 nan 8.280 nan 0.000 0.513 220 L N 0.266 121.319 121.223 -0.284 0.000 2.043 220 L HA -0.239 4.099 4.340 -0.003 0.000 0.212 220 L C 2.398 179.060 176.870 -0.346 0.000 1.075 220 L CA 1.900 56.544 54.840 -0.327 0.000 0.752 220 L CB -0.456 41.460 42.059 -0.240 0.000 0.891 220 L HN 0.343 nan 8.230 nan 0.000 0.432 221 K N -0.489 119.691 120.400 -0.366 0.000 2.281 221 K HA -0.168 4.150 4.320 -0.003 0.000 0.203 221 K C 1.843 178.317 176.600 -0.211 0.000 1.046 221 K CA 1.777 57.896 56.287 -0.280 0.000 0.938 221 K CB -0.292 32.043 32.500 -0.275 0.000 0.737 221 K HN 0.501 nan 8.250 nan 0.000 0.458 222 T N -1.393 113.016 114.554 -0.240 0.000 3.129 222 T HA 0.139 4.487 4.350 -0.003 0.000 0.251 222 T C 0.695 175.278 174.700 -0.195 0.000 1.117 222 T CA -0.102 61.890 62.100 -0.180 0.000 1.034 222 T CB -0.185 68.609 68.868 -0.124 0.000 0.968 222 T HN -0.037 nan 8.240 nan 0.000 0.526 223 I N 2.404 122.825 120.570 -0.248 0.000 2.395 223 I HA 0.238 4.406 4.170 -0.003 0.000 0.289 223 I C 0.498 176.530 176.117 -0.143 0.000 1.023 223 I CA -0.951 60.228 61.300 -0.200 0.000 1.350 223 I CB 1.179 39.042 38.000 -0.229 0.000 1.409 223 I HN 0.155 nan 8.210 nan 0.000 0.507 224 K N 7.422 127.751 120.400 -0.118 0.000 2.472 224 K HA -0.061 4.257 4.320 -0.003 0.000 0.280 224 K C 0.311 176.844 176.600 -0.111 0.000 1.028 224 K CA 0.240 56.468 56.287 -0.100 0.000 1.045 224 K CB 0.229 32.677 32.500 -0.085 0.000 0.902 224 K HN 0.732 nan 8.250 nan 0.000 0.478 225 N N 1.051 119.696 118.700 -0.092 0.000 2.800 225 N HA -0.251 4.488 4.740 -0.003 0.000 0.250 225 N C -0.328 175.127 175.510 -0.091 0.000 1.078 225 N CA 0.979 53.976 53.050 -0.089 0.000 0.804 225 N CB -1.294 37.135 38.487 -0.097 0.000 1.135 225 N HN 0.584 nan 8.380 nan 0.000 0.565 226 I N 1.244 121.757 120.570 -0.095 0.000 2.529 226 I HA 0.088 4.256 4.170 -0.003 0.000 0.284 226 I C 0.166 176.245 176.117 -0.062 0.000 1.082 226 I CA 0.092 61.344 61.300 -0.080 0.000 1.406 226 I CB 0.969 38.905 38.000 -0.106 0.000 1.405 226 I HN 0.033 nan 8.210 nan 0.000 0.548 227 S N 8.140 123.818 115.700 -0.036 0.000 2.512 227 S HA 0.448 4.916 4.470 -0.003 0.000 0.291 227 S C -0.149 174.446 174.600 -0.008 0.000 1.151 227 S CA -0.585 57.597 58.200 -0.029 0.000 1.120 227 S CB -0.155 63.030 63.200 -0.025 0.000 1.029 227 S HN 0.323 nan 8.310 nan 0.000 0.485 228 I N 3.383 123.944 120.570 -0.015 0.000 2.648 228 I HA 0.084 4.252 4.170 -0.003 0.000 0.284 228 I C 0.899 177.051 176.117 0.057 0.000 1.153 228 I CA -0.096 61.227 61.300 0.039 0.000 1.426 228 I CB 0.064 38.063 38.000 -0.002 0.000 1.381 228 I HN 0.493 nan 8.210 nan 0.000 0.571 229 N N 4.865 123.638 118.700 0.120 0.000 2.415 229 N HA 0.083 4.822 4.740 -0.003 0.000 0.246 229 N C 1.164 176.712 175.510 0.063 0.000 1.078 229 N CA 0.212 53.271 53.050 0.015 0.000 0.942 229 N CB 1.410 39.785 38.487 -0.187 0.000 1.140 229 N HN 0.794 nan 8.380 nan 0.000 0.501 230 G N 3.565 112.330 108.800 -0.059 0.000 2.599 230 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.219 230 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.219 230 G C 0.882 175.759 174.900 -0.038 0.000 1.193 230 G CA 1.095 46.125 45.100 -0.117 0.000 0.778 230 G HN 0.690 nan 8.290 nan 0.000 0.589 231 Y N -0.383 119.975 120.300 0.096 0.000 2.207 231 Y HA -0.092 4.457 4.550 -0.001 0.000 0.287 231 Y C 2.638 178.762 175.900 0.373 0.000 1.156 231 Y CA 1.197 59.440 58.100 0.238 0.000 1.182 231 Y CB -0.734 37.846 38.460 0.200 0.000 0.979 231 Y HN 0.356 nan 8.280 nan 0.000 0.521 232 Y N -0.614 119.837 120.300 0.251 0.000 2.242 232 Y HA -0.262 4.286 4.550 -0.003 0.000 0.291 232 Y C 2.390 178.314 175.900 0.041 0.000 1.137 232 Y CA 0.481 58.645 58.100 0.106 0.000 1.181 232 Y CB -0.095 38.411 38.460 0.077 0.000 0.989 232 Y HN 0.122 nan 8.280 nan 0.000 0.527 233 D N 0.683 121.282 120.400 0.332 0.000 2.123 233 D HA -0.174 4.465 4.640 -0.003 0.000 0.196 233 D C 2.135 178.556 176.300 0.202 0.000 0.992 233 D CA 1.134 55.324 54.000 0.317 0.000 0.833 233 D CB -0.234 40.745 40.800 0.298 0.000 0.954 233 D HN 0.253 nan 8.370 nan 0.000 0.455 234 L N 0.295 121.646 121.223 0.212 0.000 1.994 234 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 234 L C 2.624 179.694 176.870 0.333 0.000 1.071 234 L CA 1.475 56.436 54.840 0.203 0.000 0.745 234 L CB -0.486 41.601 42.059 0.046 0.000 0.892 234 L HN 0.131 nan 8.230 nan 0.000 0.431 235 E N 0.573 121.026 120.200 0.422 0.000 2.051 235 E HA -0.241 4.108 4.350 -0.003 0.000 0.192 235 E C 2.297 179.000 176.600 0.171 0.000 0.991 235 E CA 1.280 57.844 56.400 0.274 0.000 0.799 235 E CB -0.031 29.728 29.700 0.098 0.000 0.748 235 E HN 0.432 nan 8.360 nan 0.000 0.449 236 I N 1.215 121.770 120.570 -0.023 0.000 2.286 236 I HA -0.254 3.914 4.170 -0.003 0.000 0.248 236 I C 2.391 178.487 176.117 -0.035 0.000 1.115 236 I CA 0.669 61.856 61.300 -0.187 0.000 1.392 236 I CB -0.316 37.267 38.000 -0.695 0.000 1.065 236 I HN 0.217 nan 8.210 nan 0.000 0.418 237 N N 0.219 118.959 118.700 0.067 0.000 2.309 237 N HA -0.220 4.518 4.740 -0.003 0.000 0.182 237 N C 1.880 177.463 175.510 0.122 0.000 1.018 237 N CA 1.176 54.292 53.050 0.110 0.000 0.876 237 N CB 0.028 38.596 38.487 0.136 0.000 0.972 237 N HN 0.466 nan 8.380 nan 0.000 0.434 238 Y N 1.032 121.361 120.300 0.048 0.000 2.263 238 Y HA 0.039 4.587 4.550 -0.003 0.000 0.292 238 Y C 2.068 177.979 175.900 0.018 0.000 1.130 238 Y CA 0.914 59.037 58.100 0.038 0.000 1.179 238 Y CB -0.473 38.029 38.460 0.070 0.000 0.998 238 Y HN -0.084 nan 8.280 nan 0.000 0.532 239 L N 0.726 121.840 121.223 -0.183 0.000 2.093 239 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 239 L C 2.665 179.451 176.870 -0.140 0.000 1.085 239 L CA 1.839 56.510 54.840 -0.282 0.000 0.755 239 L CB -0.531 41.480 42.059 -0.080 0.000 0.904 239 L HN 0.191 nan 8.230 nan 0.000 0.435 240 K N -0.224 120.150 120.400 -0.045 0.000 2.032 240 K HA -0.269 4.050 4.320 -0.003 0.000 0.209 240 K C 2.248 178.901 176.600 0.089 0.000 1.048 240 K CA 1.451 57.768 56.287 0.051 0.000 0.927 240 K CB 0.010 32.547 32.500 0.061 0.000 0.712 240 K HN 0.041 nan 8.250 nan 0.000 0.441 241 Q N 0.814 120.611 119.800 -0.005 0.000 2.045 241 Q HA -0.141 4.198 4.340 -0.003 0.000 0.206 241 Q C 1.957 177.943 176.000 -0.023 0.000 0.991 241 Q CA 1.695 57.489 55.803 -0.015 0.000 0.851 241 Q CB -0.242 28.458 28.738 -0.063 0.000 0.911 241 Q HN 0.352 nan 8.270 nan 0.000 0.418 242 I N -0.269 120.202 120.570 -0.165 0.000 2.208 242 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 242 I C 2.108 178.269 176.117 0.073 0.000 1.097 242 I CA 1.334 62.581 61.300 -0.089 0.000 1.363 242 I CB -1.333 36.501 38.000 -0.277 0.000 1.051 242 I HN 0.305 nan 8.210 nan 0.000 0.413 243 Y N 2.265 122.537 120.300 -0.047 0.000 2.081 243 Y HA -0.318 4.231 4.550 -0.003 0.000 0.280 243 Y C 2.739 178.655 175.900 0.027 0.000 1.163 243 Y CA 2.064 60.158 58.100 -0.011 0.000 1.135 243 Y CB -0.645 37.802 38.460 -0.021 0.000 0.970 243 Y HN 0.235 nan 8.280 nan 0.000 0.498 244 Q N -1.306 118.469 119.800 -0.043 0.000 2.234 244 Q HA -0.192 4.147 4.340 -0.003 0.000 0.206 244 Q C 2.066 178.045 176.000 -0.036 0.000 0.980 244 Q CA 1.637 57.380 55.803 -0.099 0.000 0.869 244 Q CB -0.404 28.375 28.738 0.068 0.000 0.912 244 Q HN 0.602 nan 8.270 nan 0.000 0.436 245 F N 0.452 120.344 119.950 -0.096 0.000 2.234 245 F HA -0.042 4.483 4.527 -0.003 0.000 0.296 245 F C 1.526 177.283 175.800 -0.072 0.000 1.089 245 F CA 0.857 58.836 58.000 -0.035 0.000 1.343 245 F CB 0.026 39.059 39.000 0.055 0.000 1.040 245 F HN -0.056 nan 8.300 nan 0.000 0.498 246 L N -0.098 121.028 121.223 -0.161 0.000 2.201 246 L HA -0.136 4.203 4.340 -0.003 0.000 0.212 246 L C 2.328 179.008 176.870 -0.317 0.000 1.105 246 L CA 1.599 56.281 54.840 -0.264 0.000 0.775 246 L CB -0.883 41.096 42.059 -0.133 0.000 0.913 246 L HN 0.360 nan 8.230 nan 0.000 0.440 247 T N -4.860 109.475 114.554 -0.364 0.000 3.115 247 T HA -0.028 4.321 4.350 -0.003 0.000 0.235 247 T C 1.432 175.993 174.700 -0.231 0.000 0.999 247 T CA 0.359 62.267 62.100 -0.320 0.000 1.276 247 T CB -0.435 68.169 68.868 -0.440 0.000 0.967 247 T HN 0.055 nan 8.240 nan 0.000 0.420 248 D N 1.713 121.999 120.400 -0.190 0.000 2.351 248 D HA -0.021 4.617 4.640 -0.003 0.000 0.216 248 D C 0.782 177.010 176.300 -0.119 0.000 0.968 248 D CA 0.554 54.486 54.000 -0.113 0.000 0.899 248 D CB -0.119 40.648 40.800 -0.056 0.000 0.907 248 D HN 0.390 nan 8.370 nan 0.000 0.514 249 K N -0.034 120.238 120.400 -0.214 0.000 3.426 249 K HA -0.228 4.090 4.320 -0.003 0.000 0.315 249 K C -0.013 176.562 176.600 -0.041 0.000 1.293 249 K CA 0.345 56.442 56.287 -0.316 0.000 0.955 249 K CB -2.192 30.159 32.500 -0.247 0.000 1.238 249 K HN 0.269 nan 8.250 nan 0.000 0.441 250 N N 1.438 120.186 118.700 0.080 0.000 2.374 250 N HA -0.058 4.680 4.740 -0.003 0.000 0.269 250 N C 1.236 176.944 175.510 0.329 0.000 1.310 250 N CA 0.224 53.372 53.050 0.164 0.000 0.877 250 N CB 0.225 38.781 38.487 0.115 0.000 1.096 250 N HN 0.121 nan 8.380 nan 0.000 0.484 251 I N 3.208 123.921 120.570 0.237 0.000 2.226 251 I HA -0.256 3.913 4.170 -0.003 0.000 0.245 251 I C 1.435 177.639 176.117 0.144 0.000 1.100 251 I CA 1.438 62.862 61.300 0.207 0.000 1.374 251 I CB -0.241 37.826 38.000 0.111 0.000 1.057 251 I HN 0.665 nan 8.210 nan 0.000 0.413 252 D N -0.308 120.161 120.400 0.115 0.000 2.133 252 D HA -0.175 4.463 4.640 -0.003 0.000 0.195 252 D C 2.272 178.619 176.300 0.078 0.000 0.997 252 D CA 1.638 55.687 54.000 0.082 0.000 0.840 252 D CB -0.112 40.728 40.800 0.066 0.000 0.947 252 D HN 0.328 nan 8.370 nan 0.000 0.452 253 S N 0.160 115.927 115.700 0.110 0.000 2.353 253 S HA -0.206 4.263 4.470 -0.003 0.000 0.222 253 S C 1.867 176.462 174.600 -0.009 0.000 1.035 253 S CA 0.764 59.014 58.200 0.083 0.000 1.025 253 S CB -0.610 62.687 63.200 0.161 0.000 0.902 253 S HN 0.325 nan 8.310 nan 0.000 0.440 254 Y N 2.131 122.292 120.300 -0.231 0.000 2.151 254 Y HA -0.194 4.355 4.550 -0.002 0.000 0.284 254 Y C 2.038 177.809 175.900 -0.216 0.000 1.166 254 Y CA 1.292 59.102 58.100 -0.484 0.000 1.163 254 Y CB -0.294 37.588 38.460 -0.963 0.000 0.974 254 Y HN 0.132 nan 8.280 nan 0.000 0.511 255 L N 0.237 121.486 121.223 0.043 0.000 1.994 255 L HA -0.264 4.074 4.340 -0.003 0.000 0.208 255 L C 2.067 178.934 176.870 -0.005 0.000 1.071 255 L CA 1.804 56.669 54.840 0.041 0.000 0.745 255 L CB -1.560 40.533 42.059 0.057 0.000 0.892 255 L HN 0.378 nan 8.230 nan 0.000 0.431 256 N N 0.447 119.146 118.700 -0.001 0.000 2.069 256 N HA -0.176 4.563 4.740 -0.003 0.000 0.191 256 N C 1.872 177.391 175.510 0.015 0.000 1.031 256 N CA 1.655 54.713 53.050 0.012 0.000 0.852 256 N CB -0.250 38.251 38.487 0.023 0.000 1.018 256 N HN 0.305 nan 8.380 nan 0.000 0.423 257 A N 1.116 123.917 122.820 -0.031 0.000 1.917 257 A HA -0.137 4.182 4.320 -0.003 0.000 0.219 257 A C 2.584 180.222 177.584 0.091 0.000 1.182 257 A CA 1.691 53.749 52.037 0.035 0.000 0.633 257 A CB -0.914 17.971 19.000 -0.193 0.000 0.819 257 A HN 0.143 nan 8.150 nan 0.000 0.448 258 V N 0.816 120.691 119.914 -0.065 0.000 2.427 258 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 258 V C 2.294 178.408 176.094 0.033 0.000 1.051 258 V CA 1.967 64.248 62.300 -0.031 0.000 1.048 258 V CB -0.905 30.883 31.823 -0.059 0.000 0.666 258 V HN 0.565 nan 8.190 nan 0.000 0.456 259 N N 0.279 118.997 118.700 0.030 0.000 2.120 259 N HA -0.085 4.654 4.740 -0.003 0.000 0.188 259 N C 1.822 177.353 175.510 0.035 0.000 1.024 259 N CA 1.622 54.688 53.050 0.028 0.000 0.852 259 N CB -0.206 38.292 38.487 0.018 0.000 1.003 259 N HN 0.422 nan 8.380 nan 0.000 0.424 260 I N 1.365 121.974 120.570 0.065 0.000 2.142 260 I HA -0.244 3.924 4.170 -0.003 0.000 0.240 260 I C 2.191 178.387 176.117 0.132 0.000 1.078 260 I CA 0.935 62.279 61.300 0.073 0.000 1.343 260 I CB -0.285 37.818 38.000 0.172 0.000 1.046 260 I HN 0.045 nan 8.210 nan 0.000 0.405 261 I N 0.670 121.333 120.570 0.154 0.000 2.194 261 I HA -0.390 3.778 4.170 -0.003 0.000 0.246 261 I C 2.461 178.732 176.117 0.256 0.000 1.093 261 I CA 1.750 63.161 61.300 0.185 0.000 1.355 261 I CB -0.714 37.311 38.000 0.041 0.000 1.046 261 I HN 0.436 nan 8.210 nan 0.000 0.413 262 N N 1.275 120.055 118.700 0.133 0.000 2.043 262 N HA -0.215 4.524 4.740 -0.003 0.000 0.193 262 N C 2.036 177.535 175.510 -0.018 0.000 1.037 262 N CA 1.286 54.370 53.050 0.056 0.000 0.851 262 N CB 0.114 38.618 38.487 0.028 0.000 1.027 262 N HN 0.134 nan 8.380 nan 0.000 0.422 263 I N 1.112 121.660 120.570 -0.038 0.000 2.185 263 I HA -0.280 3.888 4.170 -0.003 0.000 0.246 263 I C 1.926 177.958 176.117 -0.141 0.000 1.088 263 I CA 1.235 62.462 61.300 -0.122 0.000 1.347 263 I CB -1.348 36.533 38.000 -0.198 0.000 1.041 263 I HN 0.150 nan 8.210 nan 0.000 0.415 264 F N 1.086 121.025 119.950 -0.019 0.000 2.126 264 F HA -0.234 4.292 4.527 -0.002 0.000 0.299 264 F C 2.595 178.334 175.800 -0.102 0.000 1.096 264 F CA 1.842 59.837 58.000 -0.009 0.000 1.255 264 F CB -0.646 38.372 39.000 0.030 0.000 0.997 264 F HN 0.073 nan 8.300 nan 0.000 0.479 265 K N 0.762 121.092 120.400 -0.117 0.000 2.057 265 K HA -0.176 4.142 4.320 -0.003 0.000 0.207 265 K C 2.108 178.601 176.600 -0.177 0.000 1.049 265 K CA 1.587 57.628 56.287 -0.411 0.000 0.931 265 K CB -0.369 31.544 32.500 -0.977 0.000 0.714 265 K HN 0.248 nan 8.250 nan 0.000 0.440 266 I N 1.930 122.424 120.570 -0.126 0.000 2.179 266 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 266 I C 2.259 178.348 176.117 -0.046 0.000 1.088 266 I CA 1.363 62.616 61.300 -0.079 0.000 1.357 266 I CB -0.349 37.609 38.000 -0.069 0.000 1.051 266 I HN 0.305 nan 8.210 nan 0.000 0.409 267 I N -1.472 119.080 120.570 -0.030 0.000 3.444 267 I HA 0.242 4.411 4.170 -0.003 0.000 0.287 267 I C 1.439 177.577 176.117 0.034 0.000 1.302 267 I CA 0.825 62.128 61.300 0.006 0.000 1.368 267 I CB -0.383 37.631 38.000 0.023 0.000 1.048 267 I HN 0.364 nan 8.210 nan 0.000 0.487 268 G N 1.623 110.435 108.800 0.019 0.000 2.175 268 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.244 268 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.244 268 G C 0.237 175.160 174.900 0.038 0.000 0.982 268 G CA -0.227 44.884 45.100 0.020 0.000 0.641 268 G HN 0.338 nan 8.290 nan 0.000 0.527 269 K N 1.103 121.559 120.400 0.093 0.000 2.449 269 K HA 0.232 4.551 4.320 -0.003 0.000 0.237 269 K C 1.377 178.019 176.600 0.070 0.000 1.265 269 K CA 0.210 56.545 56.287 0.080 0.000 1.193 269 K CB 0.840 33.469 32.500 0.216 0.000 1.515 269 K HN 0.496 nan 8.250 nan 0.000 0.259 270 E N 2.063 122.287 120.200 0.040 0.000 2.049 270 E HA -0.224 4.124 4.350 -0.003 0.000 0.198 270 E C 0.802 177.425 176.600 0.039 0.000 1.007 270 E CA 1.848 58.286 56.400 0.063 0.000 0.809 270 E CB 0.215 29.937 29.700 0.037 0.000 0.749 270 E HN 0.385 nan 8.360 nan 0.000 0.450 271 D N 0.175 120.562 120.400 -0.022 0.000 2.103 271 D HA -0.200 4.439 4.640 -0.003 0.000 0.190 271 D C 2.035 178.264 176.300 -0.117 0.000 0.997 271 D CA 1.579 55.541 54.000 -0.064 0.000 0.833 271 D CB -0.300 40.450 40.800 -0.083 0.000 0.961 271 D HN 0.252 nan 8.370 nan 0.000 0.447 272 I N 1.202 121.665 120.570 -0.180 0.000 2.194 272 I HA -0.266 3.903 4.170 -0.003 0.000 0.246 272 I C 2.468 178.393 176.117 -0.320 0.000 1.093 272 I CA 1.276 62.361 61.300 -0.358 0.000 1.355 272 I CB -1.636 35.973 38.000 -0.651 0.000 1.046 272 I HN 0.244 nan 8.210 nan 0.000 0.413 273 H N 1.877 120.808 119.070 -0.233 0.000 2.265 273 H HA -0.206 4.348 4.556 -0.003 0.000 0.295 273 H C 2.551 177.797 175.328 -0.136 0.000 1.084 273 H CA 2.280 58.249 56.048 -0.130 0.000 1.261 273 H CB 0.170 29.922 29.762 -0.017 0.000 1.360 273 H HN 0.189 nan 8.280 nan 0.000 0.487 274 R N 0.245 120.624 120.500 -0.202 0.000 2.103 274 R HA -0.122 4.216 4.340 -0.003 0.000 0.242 274 R C 2.878 179.044 176.300 -0.223 0.000 1.142 274 R CA 1.679 57.638 56.100 -0.235 0.000 0.960 274 R CB -0.160 30.078 30.300 -0.104 0.000 0.858 274 R HN 0.264 nan 8.270 nan 0.000 0.439 275 S N 1.001 116.579 115.700 -0.204 0.000 2.351 275 S HA -0.132 4.337 4.470 -0.003 0.000 0.220 275 S C 1.932 176.398 174.600 -0.223 0.000 1.035 275 S CA 1.287 59.370 58.200 -0.194 0.000 1.031 275 S CB -0.318 62.756 63.200 -0.209 0.000 0.928 275 S HN 0.219 nan 8.310 nan 0.000 0.433 276 L N 1.253 122.284 121.223 -0.320 0.000 2.131 276 L HA -0.077 4.261 4.340 -0.003 0.000 0.210 276 L C 2.328 179.040 176.870 -0.264 0.000 1.092 276 L CA 0.694 55.305 54.840 -0.383 0.000 0.759 276 L CB -0.829 40.856 42.059 -0.623 0.000 0.903 276 L HN 0.200 nan 8.230 nan 0.000 0.435 277 V N 0.053 119.795 119.914 -0.286 0.000 2.270 277 V HA -0.247 3.871 4.120 -0.003 0.000 0.245 277 V C 2.323 178.342 176.094 -0.125 0.000 1.043 277 V CA 1.829 63.995 62.300 -0.222 0.000 1.014 277 V CB -0.510 31.117 31.823 -0.328 0.000 0.645 277 V HN 0.462 nan 8.190 nan 0.000 0.447 278 E N -0.232 119.893 120.200 -0.124 0.000 2.204 278 E HA -0.253 4.095 4.350 -0.003 0.000 0.195 278 E C 2.177 178.752 176.600 -0.041 0.000 0.990 278 E CA 1.137 57.495 56.400 -0.071 0.000 0.821 278 E CB -0.073 29.584 29.700 -0.070 0.000 0.750 278 E HN 0.676 nan 8.360 nan 0.000 0.477 279 E N 0.772 120.942 120.200 -0.050 0.000 2.152 279 E HA -0.099 4.250 4.350 -0.003 0.000 0.192 279 E C 2.049 178.682 176.600 0.056 0.000 0.983 279 E CA 0.278 56.679 56.400 0.001 0.000 0.818 279 E CB 0.172 29.871 29.700 -0.002 0.000 0.758 279 E HN 0.221 nan 8.360 nan 0.000 0.467 280 L N 0.302 121.556 121.223 0.053 0.000 2.095 280 L HA -0.096 4.243 4.340 -0.003 0.000 0.204 280 L C 2.217 179.129 176.870 0.070 0.000 1.080 280 L CA 1.206 56.095 54.840 0.082 0.000 0.759 280 L CB -0.342 41.749 42.059 0.053 0.000 0.914 280 L HN 0.197 nan 8.230 nan 0.000 0.439 281 T N -0.007 114.570 114.554 0.038 0.000 2.607 281 T HA -0.320 4.029 4.350 -0.003 0.000 0.267 281 T C 1.811 176.540 174.700 0.049 0.000 1.049 281 T CA 2.019 64.144 62.100 0.042 0.000 1.162 281 T CB -0.201 68.675 68.868 0.012 0.000 0.863 281 T HN 0.234 nan 8.240 nan 0.000 0.424 282 K N 0.477 120.897 120.400 0.034 0.000 2.020 282 K HA -0.063 4.256 4.320 -0.003 0.000 0.212 282 K C 2.251 178.882 176.600 0.051 0.000 1.050 282 K CA 1.437 57.743 56.287 0.033 0.000 0.929 282 K CB -0.402 32.110 32.500 0.019 0.000 0.714 282 K HN 0.319 nan 8.250 nan 0.000 0.443 283 I N 0.755 121.366 120.570 0.068 0.000 2.399 283 I HA -0.237 3.932 4.170 -0.003 0.000 0.254 283 I C 1.148 177.337 176.117 0.119 0.000 1.146 283 I CA 0.980 62.333 61.300 0.088 0.000 1.412 283 I CB -0.113 37.947 38.000 0.099 0.000 1.076 283 I HN 0.031 nan 8.210 nan 0.000 0.432 284 S N 0.406 116.184 115.700 0.131 0.000 2.859 284 S HA 0.449 4.918 4.470 -0.003 0.000 0.245 284 S C 0.583 175.234 174.600 0.085 0.000 1.008 284 S CA 0.394 58.680 58.200 0.143 0.000 1.089 284 S CB -0.042 63.253 63.200 0.159 0.000 0.798 284 S HN 0.542 nan 8.310 nan 0.000 0.477 285 A N 0.767 123.627 122.820 0.066 0.000 1.568 285 A HA 0.677 4.996 4.320 -0.003 0.000 0.147 285 A C -0.625 176.977 177.584 0.031 0.000 1.552 285 A CA -0.314 51.748 52.037 0.041 0.000 2.807 285 A CB 0.831 19.851 19.000 0.033 0.000 2.976 285 A HN 0.172 nan 8.150 nan 0.000 1.316 286 K N 0.151 120.566 120.400 0.025 0.000 2.653 286 K HA 0.494 4.813 4.320 -0.003 0.000 0.274 286 K C -2.074 174.534 176.600 0.013 0.000 0.974 286 K CA -0.012 56.285 56.287 0.018 0.000 0.868 286 K CB 1.787 34.294 32.500 0.012 0.000 1.408 286 K HN 0.808 nan 8.250 nan 0.000 0.397 287 E N 0.000 120.206 120.200 0.010 0.000 2.725 287 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 287 E CA 0.000 56.404 56.400 0.006 0.000 0.976 287 E CB 0.000 29.703 29.700 0.005 0.000 0.812 287 E HN 0.000 nan 8.360 nan 0.000 0.440