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 3bh2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKDEVIKQI STPLTSPAFP RGPYKFHNRE YFNIVYRTDM DALRKVVPEP DATA SEQUENCE LEIDEPLVRF EIMAMHDTSG LGCYTESGQA IPVSFNGVKG DYLHMMYLDN DATA SEQUENCE EPAIAVGREL SAYPKKLGYP KLFVDSDTLV GTLDYGKLRV ATATMGYKHK DATA SEQUENCE ALDANEAKDQ ICRPNYMLKI IPNYDGSPRI CELINAKITD VTVHEAWTGP DATA SEQUENCE TRLQLFDHAM APLNDLPVKE IVSSSHILAD IILPRAEVIY DYLK 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 5.356 125.268 119.914 -0.004 0.000 2.673 2 V HA -0.007 4.113 4.120 0.000 0.000 0.303 2 V C 1.372 177.465 176.094 -0.002 0.000 1.046 2 V CA 0.789 63.088 62.300 -0.002 0.000 1.126 2 V CB 1.124 32.946 31.823 -0.002 0.000 0.934 2 V HN 0.991 nan 8.190 nan 0.000 0.487 3 K N 3.186 123.586 120.400 -0.001 0.000 2.097 3 K HA -0.303 4.017 4.320 0.000 0.000 0.214 3 K C 1.369 177.970 176.600 0.002 0.000 1.052 3 K CA 2.681 58.968 56.287 0.001 0.000 0.932 3 K CB -0.114 32.387 32.500 0.002 0.000 0.716 3 K HN 0.816 nan 8.250 nan 0.000 0.455 4 D N 0.333 120.734 120.400 0.002 0.000 2.144 4 D HA -0.120 4.520 4.640 0.000 0.000 0.199 4 D C 1.828 178.129 176.300 0.002 0.000 0.984 4 D CA 1.031 55.033 54.000 0.003 0.000 0.834 4 D CB 0.045 40.847 40.800 0.002 0.000 0.955 4 D HN 0.355 nan 8.370 nan 0.000 0.465 5 E N -0.279 119.921 120.200 -0.001 0.000 2.072 5 E HA -0.095 4.255 4.350 0.000 0.000 0.190 5 E C 2.221 178.818 176.600 -0.004 0.000 0.982 5 E CA 0.334 56.733 56.400 -0.002 0.000 0.803 5 E CB 0.209 29.906 29.700 -0.004 0.000 0.755 5 E HN 0.092 nan 8.360 nan 0.000 0.453 6 V N 1.718 121.630 119.914 -0.004 0.000 2.282 6 V HA -0.300 3.820 4.120 0.000 0.000 0.249 6 V C 2.291 178.384 176.094 -0.002 0.000 1.057 6 V CA 1.716 64.013 62.300 -0.005 0.000 1.032 6 V CB -0.427 31.395 31.823 -0.002 0.000 0.645 6 V HN 0.299 nan 8.190 nan 0.000 0.447 7 I N 0.367 120.939 120.570 0.003 0.000 2.614 7 I HA -0.197 3.973 4.170 0.000 0.000 0.258 7 I C 2.254 178.376 176.117 0.008 0.000 1.189 7 I CA 1.528 62.832 61.300 0.008 0.000 1.462 7 I CB -0.290 37.716 38.000 0.010 0.000 1.092 7 I HN 0.453 nan 8.210 nan 0.000 0.442 8 K N 0.085 120.487 120.400 0.005 0.000 2.387 8 K HA 0.115 4.435 4.320 0.000 0.000 0.198 8 K C 0.220 176.821 176.600 0.001 0.000 1.022 8 K CA -0.151 56.139 56.287 0.006 0.000 1.128 8 K CB 0.247 32.750 32.500 0.005 0.000 0.853 8 K HN 0.092 nan 8.250 nan 0.000 0.523 9 Q N 1.201 120.997 119.800 -0.008 0.000 2.293 9 Q HA 0.138 4.478 4.340 0.000 0.000 0.251 9 Q C 0.846 176.831 176.000 -0.024 0.000 0.930 9 Q CA -0.070 55.718 55.803 -0.024 0.000 0.893 9 Q CB 1.767 30.483 28.738 -0.038 0.000 1.215 9 Q HN 0.260 nan 8.270 nan 0.000 0.425 10 I N -0.235 120.309 120.570 -0.044 0.000 2.584 10 I HA -0.115 4.055 4.170 0.000 0.000 0.255 10 I C 0.674 176.729 176.117 -0.102 0.000 1.145 10 I CA 0.688 61.974 61.300 -0.023 0.000 1.462 10 I CB 0.477 38.504 38.000 0.044 0.000 1.102 10 I HN 0.533 nan 8.210 nan 0.000 0.433 11 S N -1.987 113.576 115.700 -0.227 0.000 2.929 11 S HA 0.460 4.930 4.470 0.000 0.000 0.311 11 S C -0.681 173.801 174.600 -0.196 0.000 1.213 11 S CA -0.470 57.559 58.200 -0.285 0.000 0.908 11 S CB 1.741 64.484 63.200 -0.761 0.000 1.287 11 S HN 0.077 nan 8.310 nan 0.000 0.594 12 T N 2.072 116.522 114.554 -0.174 0.000 2.903 12 T HA 0.680 5.030 4.350 0.000 0.000 0.299 12 T C -2.937 171.704 174.700 -0.099 0.000 1.093 12 T CA -1.127 60.912 62.100 -0.102 0.000 1.002 12 T CB 1.451 70.292 68.868 -0.045 0.000 1.127 12 T HN 0.346 nan 8.240 nan 0.000 0.488 13 P HA 0.074 nan 4.420 nan 0.000 0.264 13 P C 0.752 178.014 177.300 -0.062 0.000 1.183 13 P CA -0.222 62.847 63.100 -0.051 0.000 0.763 13 P CB 0.445 32.122 31.700 -0.038 0.000 0.807 14 L N 4.242 125.437 121.223 -0.046 0.000 2.013 14 L HA -0.185 4.155 4.340 0.000 0.000 0.212 14 L C 1.873 178.716 176.870 -0.045 0.000 1.073 14 L CA 2.781 57.594 54.840 -0.045 0.000 0.753 14 L CB -1.351 40.690 42.059 -0.030 0.000 0.890 14 L HN 0.507 nan 8.230 nan 0.000 0.432 15 T N -5.053 109.479 114.554 -0.036 0.000 3.107 15 T HA 0.150 4.500 4.350 0.000 0.000 0.249 15 T C 0.851 175.531 174.700 -0.033 0.000 1.096 15 T CA 0.475 62.557 62.100 -0.031 0.000 1.012 15 T CB -0.153 68.702 68.868 -0.021 0.000 0.977 15 T HN 0.218 nan 8.240 nan 0.000 0.527 16 S N 2.329 118.002 115.700 -0.044 0.000 2.605 16 S HA 0.435 4.905 4.470 0.000 0.000 0.142 16 S C -3.033 171.526 174.600 -0.069 0.000 1.452 16 S CA -1.014 57.160 58.200 -0.044 0.000 1.240 16 S CB 0.343 63.526 63.200 -0.030 0.000 1.538 16 S HN 0.139 nan 8.310 nan 0.000 0.394 17 P HA 0.222 nan 4.420 nan 0.000 0.269 17 P C 0.792 177.975 177.300 -0.195 0.000 1.209 17 P CA -0.080 62.904 63.100 -0.194 0.000 0.776 17 P CB 0.586 32.127 31.700 -0.266 0.000 0.876 18 A N 2.667 125.338 122.820 -0.248 0.000 2.032 18 A HA -0.038 4.282 4.320 0.000 0.000 0.221 18 A C 0.578 178.203 177.584 0.068 0.000 1.165 18 A CA 1.554 53.546 52.037 -0.074 0.000 0.645 18 A CB -1.239 17.781 19.000 0.033 0.000 0.807 18 A HN 0.631 nan 8.150 nan 0.000 0.453 19 F N -4.228 115.723 119.950 0.001 0.000 2.665 19 F HA 0.706 5.233 4.527 0.000 0.000 0.308 19 F C -3.280 172.563 175.800 0.072 0.000 1.112 19 F CA -3.002 55.009 58.000 0.018 0.000 0.972 19 F CB 0.809 39.800 39.000 -0.014 0.000 1.295 19 F HN -0.211 nan 8.300 nan 0.000 0.440 20 P HA 0.413 nan 4.420 nan 0.000 0.281 20 P C -0.914 176.605 177.300 0.366 0.000 1.281 20 P CA -0.624 62.607 63.100 0.219 0.000 0.811 20 P CB 1.120 32.916 31.700 0.160 0.000 1.154 21 R N -0.474 120.133 120.500 0.179 0.000 2.738 21 R HA 0.425 4.765 4.340 0.000 0.000 0.268 21 R C 1.146 177.334 176.300 -0.186 0.000 1.062 21 R CA -0.075 56.087 56.100 0.103 0.000 1.158 21 R CB -0.222 30.098 30.300 0.034 0.000 1.046 21 R HN 0.600 nan 8.270 nan 0.000 0.493 22 G N 1.374 109.879 108.800 -0.491 0.000 2.509 22 G HA2 0.319 4.279 3.960 0.000 0.000 0.269 22 G HA3 0.319 4.279 3.960 0.000 0.000 0.269 22 G C -1.941 172.715 174.900 -0.407 0.000 1.416 22 G CA -0.809 43.693 45.100 -0.997 0.000 1.052 22 G HN 0.453 nan 8.290 nan 0.000 0.542 23 P HA 0.236 nan 4.420 nan 0.000 0.274 23 P C -1.602 175.449 177.300 -0.414 0.000 1.231 23 P CA -0.143 62.761 63.100 -0.327 0.000 0.790 23 P CB 0.531 32.176 31.700 -0.091 0.000 0.951 24 Y N 0.597 120.943 120.300 0.076 0.000 2.454 24 Y HA 0.284 4.834 4.550 0.000 0.000 0.345 24 Y C 1.007 176.935 175.900 0.046 0.000 0.970 24 Y CA -0.551 57.556 58.100 0.012 0.000 1.204 24 Y CB 0.912 39.377 38.460 0.009 0.000 1.122 24 Y HN 0.025 nan 8.280 nan 0.000 0.514 25 K N 4.337 124.782 120.400 0.075 0.000 2.267 25 K HA 0.284 4.604 4.320 0.000 0.000 0.282 25 K C -1.271 175.366 176.600 0.062 0.000 1.078 25 K CA -0.460 55.903 56.287 0.127 0.000 0.903 25 K CB 0.600 33.149 32.500 0.080 0.000 1.111 25 K HN 0.438 nan 8.250 nan 0.000 0.475 26 F N 2.821 122.849 119.950 0.130 0.000 2.423 26 F HA 0.077 4.604 4.527 -0.000 0.000 0.356 26 F C 0.771 176.668 175.800 0.161 0.000 1.170 26 F CA -0.627 57.440 58.000 0.111 0.000 1.163 26 F CB -0.074 38.957 39.000 0.052 0.000 1.318 26 F HN 0.502 nan 8.300 nan 0.000 0.569 27 H N 4.402 123.571 119.070 0.165 0.000 2.620 27 H HA 0.244 4.800 4.556 0.000 0.000 0.313 27 H C 0.423 175.863 175.328 0.187 0.000 1.075 27 H CA -0.678 55.467 56.048 0.162 0.000 1.397 27 H CB 0.344 30.173 29.762 0.111 0.000 1.446 27 H HN 0.494 nan 8.280 nan 0.000 0.493 28 N N 2.874 121.481 118.700 -0.154 0.000 2.714 28 N HA -0.263 4.477 4.740 0.000 0.000 0.253 28 N C -0.375 175.207 175.510 0.119 0.000 1.024 28 N CA 0.618 53.607 53.050 -0.102 0.000 0.726 28 N CB -0.758 37.498 38.487 -0.385 0.000 0.908 28 N HN 0.720 nan 8.380 nan 0.000 0.542 29 R N 1.169 121.752 120.500 0.138 0.000 2.449 29 R HA 0.099 4.439 4.340 0.000 0.000 0.296 29 R C -0.006 176.346 176.300 0.087 0.000 1.047 29 R CA 0.235 56.381 56.100 0.076 0.000 1.018 29 R CB 0.531 30.825 30.300 -0.011 0.000 0.962 29 R HN 0.251 nan 8.270 nan 0.000 0.428 30 E N 4.524 124.765 120.200 0.069 0.000 2.129 30 E HA 0.152 4.502 4.350 0.000 0.000 0.268 30 E C -1.478 175.181 176.600 0.097 0.000 0.900 30 E CA -0.629 55.881 56.400 0.183 0.000 0.755 30 E CB 0.717 30.629 29.700 0.352 0.000 1.117 30 E HN 0.521 nan 8.360 nan 0.000 0.410 31 Y N 3.106 123.512 120.300 0.177 0.000 2.334 31 Y HA 0.388 4.938 4.550 -0.000 0.000 0.328 31 Y C -0.375 175.731 175.900 0.344 0.000 1.130 31 Y CA -0.781 57.429 58.100 0.184 0.000 1.163 31 Y CB 1.138 39.667 38.460 0.116 0.000 1.207 31 Y HN 0.447 nan 8.280 nan 0.000 0.471 32 F N 4.816 124.919 119.950 0.255 0.000 2.716 32 F HA 0.441 4.968 4.527 -0.000 0.000 0.354 32 F C -1.490 174.417 175.800 0.178 0.000 1.168 32 F CA -1.707 56.407 58.000 0.191 0.000 1.045 32 F CB 0.386 39.442 39.000 0.093 0.000 1.311 32 F HN 0.508 nan 8.300 nan 0.000 0.477 33 N N 6.864 125.878 118.700 0.524 0.000 2.405 33 N HA 0.581 5.321 4.740 0.000 0.000 0.299 33 N C -0.980 174.719 175.510 0.315 0.000 1.075 33 N CA -0.336 52.889 53.050 0.293 0.000 0.884 33 N CB 2.701 41.311 38.487 0.205 0.000 1.194 33 N HN 0.508 nan 8.380 nan 0.000 0.491 34 I N 1.382 122.108 120.570 0.261 0.000 2.503 34 I HA 0.191 4.361 4.170 0.000 0.000 0.282 34 I C -0.498 175.793 176.117 0.289 0.000 1.059 34 I CA -0.835 60.625 61.300 0.266 0.000 1.081 34 I CB 1.916 40.036 38.000 0.199 0.000 1.210 34 I HN 0.010 nan 8.210 nan 0.000 0.450 35 V N 7.116 127.150 119.914 0.201 0.000 2.461 35 V HA 0.355 4.475 4.120 0.000 0.000 0.275 35 V C -0.543 175.662 176.094 0.185 0.000 1.047 35 V CA -0.215 62.160 62.300 0.125 0.000 0.955 35 V CB 0.567 32.429 31.823 0.065 0.000 0.988 35 V HN 0.647 nan 8.190 nan 0.000 0.471 36 Y N 2.725 123.051 120.300 0.043 0.000 2.615 36 Y HA 0.742 5.292 4.550 0.000 0.000 0.341 36 Y C -0.434 175.478 175.900 0.020 0.000 1.089 36 Y CA -1.674 56.440 58.100 0.023 0.000 1.049 36 Y CB 1.305 39.768 38.460 0.005 0.000 1.296 36 Y HN 0.375 nan 8.280 nan 0.000 0.470 37 R N 1.527 122.122 120.500 0.158 0.000 2.390 37 R HA 0.493 4.833 4.340 0.000 0.000 0.291 37 R C -0.485 175.912 176.300 0.161 0.000 1.070 37 R CA -0.294 55.851 56.100 0.075 0.000 1.014 37 R CB 1.632 31.974 30.300 0.071 0.000 1.007 37 R HN 0.926 nan 8.270 nan 0.000 0.466 38 T N 0.225 114.812 114.554 0.055 0.000 2.883 38 T HA 0.171 4.521 4.350 0.000 0.000 0.284 38 T C -0.924 173.806 174.700 0.049 0.000 1.041 38 T CA -0.839 61.320 62.100 0.099 0.000 1.007 38 T CB 1.104 70.023 68.868 0.085 0.000 1.220 38 T HN 0.410 nan 8.240 nan 0.000 0.552 39 D N 2.433 122.863 120.400 0.050 0.000 2.383 39 D HA 0.079 4.719 4.640 0.000 0.000 0.252 39 D C 0.926 177.234 176.300 0.012 0.000 1.166 39 D CA -0.067 53.950 54.000 0.029 0.000 0.879 39 D CB 1.347 42.166 40.800 0.031 0.000 1.164 39 D HN 0.451 nan 8.370 nan 0.000 0.462 40 M N 2.762 122.364 119.600 0.004 0.000 2.159 40 M HA -0.171 4.309 4.480 0.000 0.000 0.263 40 M C 1.029 177.324 176.300 -0.009 0.000 1.063 40 M CA 1.649 56.945 55.300 -0.008 0.000 1.110 40 M CB -0.102 32.493 32.600 -0.008 0.000 1.374 40 M HN 0.200 nan 8.290 nan 0.000 0.411 41 D N 0.240 120.639 120.400 -0.002 0.000 2.097 41 D HA -0.103 4.537 4.640 0.000 0.000 0.195 41 D C 2.013 178.313 176.300 -0.001 0.000 0.989 41 D CA 1.919 55.918 54.000 -0.002 0.000 0.827 41 D CB -0.528 40.273 40.800 0.003 0.000 0.966 41 D HN 0.500 nan 8.370 nan 0.000 0.456 42 A N 0.604 123.429 122.820 0.007 0.000 1.908 42 A HA -0.154 4.166 4.320 0.000 0.000 0.218 42 A C 2.185 179.767 177.584 -0.003 0.000 1.181 42 A CA 1.057 53.102 52.037 0.014 0.000 0.627 42 A CB -0.711 18.308 19.000 0.032 0.000 0.818 42 A HN 0.232 nan 8.150 nan 0.000 0.445 43 L N -0.434 120.779 121.223 -0.017 0.000 2.093 43 L HA -0.062 4.278 4.340 0.000 0.000 0.208 43 L C 2.469 179.304 176.870 -0.058 0.000 1.085 43 L CA 1.691 56.502 54.840 -0.048 0.000 0.755 43 L CB -0.477 41.553 42.059 -0.049 0.000 0.904 43 L HN 0.326 nan 8.230 nan 0.000 0.435 44 R N -0.529 119.946 120.500 -0.042 0.000 2.081 44 R HA -0.158 4.182 4.340 0.000 0.000 0.235 44 R C 2.219 178.492 176.300 -0.046 0.000 1.131 44 R CA 1.575 57.647 56.100 -0.047 0.000 0.960 44 R CB -0.259 30.020 30.300 -0.034 0.000 0.856 44 R HN 0.360 nan 8.270 nan 0.000 0.436 45 K N 0.018 120.401 120.400 -0.028 0.000 2.103 45 K HA -0.134 4.186 4.320 0.000 0.000 0.207 45 K C 1.967 178.556 176.600 -0.017 0.000 1.048 45 K CA 1.346 57.624 56.287 -0.014 0.000 0.930 45 K CB -0.035 32.468 32.500 0.005 0.000 0.716 45 K HN 0.056 nan 8.250 nan 0.000 0.444 46 V N 1.050 120.942 119.914 -0.037 0.000 2.535 46 V HA -0.059 4.061 4.120 0.000 0.000 0.246 46 V C 0.860 176.909 176.094 -0.075 0.000 1.045 46 V CA 0.641 62.915 62.300 -0.043 0.000 1.058 46 V CB 0.397 32.118 31.823 -0.170 0.000 0.689 46 V HN -0.027 nan 8.190 nan 0.000 0.461 47 V N 3.871 123.698 119.914 -0.144 0.000 2.455 47 V HA 0.232 4.352 4.120 0.000 0.000 0.273 47 V C -1.896 174.029 176.094 -0.282 0.000 1.045 47 V CA -1.405 60.719 62.300 -0.293 0.000 0.976 47 V CB 0.799 32.488 31.823 -0.224 0.000 0.993 47 V HN 0.380 nan 8.190 nan 0.000 0.475 48 P HA 0.268 nan 4.420 nan 0.000 0.279 48 P C -0.296 176.900 177.300 -0.175 0.000 1.239 48 P CA -0.505 62.457 63.100 -0.229 0.000 0.789 48 P CB 0.870 32.434 31.700 -0.227 0.000 0.933 49 E N 3.622 123.776 120.200 -0.075 0.000 2.392 49 E HA 0.051 4.401 4.350 0.000 0.000 0.264 49 E C -1.455 175.087 176.600 -0.096 0.000 1.024 49 E CA -1.305 55.046 56.400 -0.083 0.000 0.903 49 E CB 0.372 30.052 29.700 -0.033 0.000 0.963 49 E HN 0.412 nan 8.360 nan 0.000 0.432 50 P HA 0.096 nan 4.420 nan 0.000 0.258 50 P C -0.237 176.939 177.300 -0.206 0.000 1.416 50 P CA 0.147 63.055 63.100 -0.319 0.000 0.927 50 P CB 0.200 31.573 31.700 -0.546 0.000 1.444 51 L N 0.408 121.523 121.223 -0.180 0.000 2.416 51 L HA 0.208 4.548 4.340 0.000 0.000 0.272 51 L C 0.805 177.596 176.870 -0.131 0.000 1.161 51 L CA 0.112 54.860 54.840 -0.153 0.000 0.845 51 L CB 0.322 42.260 42.059 -0.201 0.000 1.119 51 L HN -0.073 nan 8.230 nan 0.000 0.464 52 E N 3.236 123.380 120.200 -0.094 0.000 2.212 52 E HA 0.562 4.912 4.350 0.000 0.000 0.268 52 E C -1.050 175.523 176.600 -0.045 0.000 0.902 52 E CA -0.721 55.634 56.400 -0.076 0.000 0.779 52 E CB 2.653 32.306 29.700 -0.079 0.000 1.172 52 E HN 0.398 nan 8.360 nan 0.000 0.409 53 I N 1.891 122.434 120.570 -0.045 0.000 2.412 53 I HA 0.148 4.318 4.170 0.000 0.000 0.296 53 I C 0.820 176.921 176.117 -0.026 0.000 0.987 53 I CA -0.276 61.005 61.300 -0.031 0.000 1.180 53 I CB 1.322 39.299 38.000 -0.039 0.000 1.340 53 I HN 0.617 nan 8.210 nan 0.000 0.455 54 D N 3.978 124.368 120.400 -0.018 0.000 2.648 54 D HA 0.085 4.725 4.640 0.000 0.000 0.261 54 D C 0.219 176.509 176.300 -0.017 0.000 1.261 54 D CA 0.718 54.708 54.000 -0.016 0.000 1.011 54 D CB 0.598 41.392 40.800 -0.010 0.000 1.092 54 D HN 0.548 nan 8.370 nan 0.000 0.417 55 E N 1.223 121.414 120.200 -0.015 0.000 2.248 55 E HA 0.296 4.646 4.350 0.000 0.000 0.272 55 E C -2.186 174.398 176.600 -0.026 0.000 1.008 55 E CA -1.860 54.530 56.400 -0.017 0.000 0.856 55 E CB 1.472 31.165 29.700 -0.013 0.000 1.120 55 E HN 0.159 nan 8.360 nan 0.000 0.397 56 P HA 0.157 nan 4.420 nan 0.000 0.237 56 P C -0.753 176.504 177.300 -0.070 0.000 1.788 56 P CA 0.236 63.313 63.100 -0.039 0.000 1.061 56 P CB -0.179 31.508 31.700 -0.021 0.000 1.967 57 L N 2.085 123.254 121.223 -0.088 0.000 2.325 57 L HA 0.619 4.959 4.340 0.000 0.000 0.278 57 L C 0.074 176.816 176.870 -0.213 0.000 1.023 57 L CA -1.201 53.553 54.840 -0.143 0.000 0.811 57 L CB 2.281 44.291 42.059 -0.082 0.000 1.249 57 L HN -0.081 nan 8.230 nan 0.000 0.431 58 V N 2.373 122.039 119.914 -0.413 0.000 2.638 58 V HA 0.414 4.534 4.120 0.000 0.000 0.306 58 V C -0.254 175.656 176.094 -0.308 0.000 1.052 58 V CA -0.701 61.342 62.300 -0.427 0.000 0.885 58 V CB 2.200 33.600 31.823 -0.706 0.000 0.999 58 V HN 0.688 nan 8.190 nan 0.000 0.424 59 R N 3.583 124.038 120.500 -0.076 0.000 2.230 59 R HA 0.376 4.716 4.340 0.000 0.000 0.337 59 R C -0.878 175.504 176.300 0.137 0.000 1.063 59 R CA -0.485 55.642 56.100 0.045 0.000 0.935 59 R CB 0.443 30.762 30.300 0.032 0.000 1.121 59 R HN 0.659 nan 8.270 nan 0.000 0.486 60 F N 3.323 123.353 119.950 0.132 0.000 2.484 60 F HA 0.146 4.673 4.527 0.000 0.000 0.360 60 F C -0.370 175.445 175.800 0.026 0.000 1.101 60 F CA 0.452 58.517 58.000 0.110 0.000 1.251 60 F CB 0.754 39.825 39.000 0.118 0.000 1.132 60 F HN 0.495 nan 8.300 nan 0.000 0.570 61 E N 6.319 126.009 120.200 -0.849 0.000 2.288 61 E HA 0.530 4.880 4.350 0.000 0.000 0.268 61 E C -1.424 174.679 176.600 -0.828 0.000 0.885 61 E CA -1.037 55.025 56.400 -0.564 0.000 0.767 61 E CB 2.978 32.536 29.700 -0.236 0.000 1.220 61 E HN 0.670 nan 8.360 nan 0.000 0.427 62 I N 2.128 122.473 120.570 -0.375 0.000 2.534 62 I HA 0.426 4.596 4.170 0.000 0.000 0.288 62 I C -1.784 174.298 176.117 -0.060 0.000 1.077 62 I CA -0.552 60.632 61.300 -0.195 0.000 1.051 62 I CB 1.006 38.971 38.000 -0.059 0.000 1.234 62 I HN 0.558 nan 8.210 nan 0.000 0.425 63 M N 7.548 127.072 119.600 -0.126 0.000 2.197 63 M HA 0.589 5.069 4.480 0.000 0.000 0.301 63 M C -0.569 175.606 176.300 -0.209 0.000 0.987 63 M CA -0.404 54.769 55.300 -0.212 0.000 0.921 63 M CB 2.147 34.520 32.600 -0.380 0.000 1.569 63 M HN 0.638 nan 8.290 nan 0.000 0.431 64 A N 3.815 126.516 122.820 -0.199 0.000 2.269 64 A HA 0.705 5.025 4.320 0.000 0.000 0.302 64 A C -0.487 176.837 177.584 -0.434 0.000 1.266 64 A CA -0.499 51.339 52.037 -0.332 0.000 0.894 64 A CB 0.117 18.897 19.000 -0.367 0.000 1.147 64 A HN 0.808 nan 8.150 nan 0.000 0.537 65 M N 3.761 123.051 119.600 -0.518 0.000 2.852 65 M HA 0.225 4.705 4.480 0.000 0.000 0.321 65 M C 0.946 177.052 176.300 -0.323 0.000 1.337 65 M CA -0.115 54.915 55.300 -0.450 0.000 1.406 65 M CB -0.303 31.765 32.600 -0.886 0.000 1.152 65 M HN 0.757 nan 8.290 nan 0.000 0.508 66 H N -0.341 118.671 119.070 -0.096 0.000 2.456 66 H HA -0.011 4.545 4.556 -0.000 0.000 0.296 66 H C -0.018 175.305 175.328 -0.008 0.000 1.079 66 H CA 1.070 57.093 56.048 -0.041 0.000 1.322 66 H CB 0.435 30.177 29.762 -0.033 0.000 1.388 66 H HN 0.458 nan 8.280 nan 0.000 0.538 67 D N 0.020 120.483 120.400 0.105 0.000 2.362 67 D HA 0.070 4.710 4.640 0.000 0.000 0.228 67 D C -1.204 175.127 176.300 0.053 0.000 1.326 67 D CA -0.237 53.831 54.000 0.113 0.000 0.927 67 D CB 0.512 41.442 40.800 0.217 0.000 1.501 67 D HN -0.156 nan 8.370 nan 0.000 0.519 68 T N 1.666 116.196 114.554 -0.040 0.000 2.809 68 T HA 0.428 4.778 4.350 0.000 0.000 0.296 68 T C 0.115 174.749 174.700 -0.111 0.000 1.015 68 T CA -0.711 61.255 62.100 -0.224 0.000 0.954 68 T CB 1.009 69.609 68.868 -0.448 0.000 0.950 68 T HN 0.346 nan 8.240 nan 0.000 0.450 69 S N 2.439 118.091 115.700 -0.080 0.000 2.525 69 S HA 0.445 4.915 4.470 0.000 0.000 0.285 69 S C 1.587 176.219 174.600 0.053 0.000 1.283 69 S CA 0.312 58.508 58.200 -0.006 0.000 1.072 69 S CB 0.213 63.410 63.200 -0.006 0.000 0.867 69 S HN 1.370 nan 8.310 nan 0.000 0.492 70 G N 2.435 111.278 108.800 0.072 0.000 2.336 70 G HA2 -0.243 3.717 3.960 0.000 0.000 0.233 70 G HA3 -0.243 3.717 3.960 0.000 0.000 0.233 70 G C 0.397 175.357 174.900 0.100 0.000 1.053 70 G CA 0.389 45.570 45.100 0.136 0.000 0.625 70 G HN 0.678 nan 8.290 nan 0.000 0.511 71 L N 0.415 121.666 121.223 0.047 0.000 2.349 71 L HA 0.643 4.983 4.340 0.000 0.000 0.200 71 L C 1.987 178.870 176.870 0.021 0.000 1.064 71 L CA 2.545 57.373 54.840 -0.020 0.000 0.821 71 L CB -0.872 41.135 42.059 -0.086 0.000 1.027 71 L HN 1.711 nan 8.230 nan 0.000 0.476 72 G N -1.426 107.430 108.800 0.093 0.000 2.295 72 G HA2 -0.151 3.809 3.960 0.000 0.000 0.195 72 G HA3 -0.151 3.809 3.960 0.000 0.000 0.195 72 G C -0.980 174.036 174.900 0.193 0.000 1.269 72 G CA -0.362 44.809 45.100 0.119 0.000 1.170 72 G HN 0.283 nan 8.290 nan 0.000 0.511 73 C N 1.651 121.064 119.300 0.188 0.000 2.298 73 C HA 0.988 5.448 4.460 0.000 0.000 0.323 73 C C -0.221 174.896 174.990 0.212 0.000 1.284 73 C CA 0.053 59.148 59.018 0.128 0.000 1.577 73 C CB -0.911 26.876 27.740 0.078 0.000 2.249 73 C HN 1.641 nan 8.230 nan 0.000 0.497 74 Y N 2.330 122.604 120.300 -0.042 0.000 2.788 74 Y HA 0.776 5.326 4.550 -0.000 0.000 0.335 74 Y C -0.704 175.160 175.900 -0.059 0.000 1.287 74 Y CA -0.842 57.235 58.100 -0.039 0.000 1.068 74 Y CB 0.855 39.293 38.460 -0.036 0.000 1.340 74 Y HN 0.390 nan 8.280 nan 0.000 0.449 75 T N 0.916 115.514 114.554 0.075 0.000 2.900 75 T HA 0.525 4.875 4.350 0.000 0.000 0.295 75 T C -1.662 173.081 174.700 0.072 0.000 1.044 75 T CA -0.808 61.272 62.100 -0.035 0.000 0.995 75 T CB 2.262 71.134 68.868 0.007 0.000 1.072 75 T HN 0.744 nan 8.240 nan 0.000 0.473 76 E N 0.674 120.867 120.200 -0.012 0.000 2.293 76 E HA 0.650 5.000 4.350 0.000 0.000 0.270 76 E C -1.453 175.117 176.600 -0.050 0.000 0.879 76 E CA -0.594 55.809 56.400 0.004 0.000 0.756 76 E CB 1.807 31.498 29.700 -0.014 0.000 1.208 76 E HN 0.527 nan 8.360 nan 0.000 0.428 77 S N 1.728 117.416 115.700 -0.020 0.000 2.546 77 S HA 0.935 5.405 4.470 0.000 0.000 0.274 77 S C -0.699 173.877 174.600 -0.040 0.000 1.121 77 S CA 0.282 58.415 58.200 -0.112 0.000 0.887 77 S CB 1.673 64.838 63.200 -0.059 0.000 1.094 77 S HN 0.820 nan 8.310 nan 0.000 0.474 78 G N 1.957 110.616 108.800 -0.236 0.000 2.356 78 G HA2 0.406 4.366 3.960 0.000 0.000 0.281 78 G HA3 0.406 4.366 3.960 0.000 0.000 0.281 78 G C -2.235 172.595 174.900 -0.117 0.000 1.246 78 G CA -0.603 44.468 45.100 -0.049 0.000 0.889 78 G HN 0.674 nan 8.290 nan 0.000 0.486 79 Q N -0.522 119.293 119.800 0.026 0.000 2.337 79 Q HA 0.679 5.019 4.340 0.000 0.000 0.270 79 Q C -0.476 175.558 176.000 0.056 0.000 1.043 79 Q CA -0.655 55.208 55.803 0.100 0.000 0.794 79 Q CB 2.410 31.310 28.738 0.269 0.000 1.281 79 Q HN 0.947 nan 8.270 nan 0.000 0.446 80 A N 2.887 125.725 122.820 0.029 0.000 2.337 80 A HA 0.834 5.154 4.320 0.000 0.000 0.331 80 A C -0.913 176.688 177.584 0.029 0.000 1.137 80 A CA -0.617 51.420 52.037 0.001 0.000 0.807 80 A CB 0.883 19.875 19.000 -0.013 0.000 1.250 80 A HN 0.740 nan 8.150 nan 0.000 0.468 81 I N 1.952 122.560 120.570 0.063 0.000 2.410 81 I HA 0.302 4.472 4.170 0.000 0.000 0.286 81 I C -2.517 173.661 176.117 0.102 0.000 1.009 81 I CA -2.171 59.177 61.300 0.080 0.000 1.111 81 I CB 2.382 40.459 38.000 0.129 0.000 1.262 81 I HN 0.342 nan 8.210 nan 0.000 0.443 82 P HA 0.027 nan 4.420 nan 0.000 0.262 82 P C -0.532 176.813 177.300 0.075 0.000 1.199 82 P CA 0.168 63.301 63.100 0.054 0.000 0.763 82 P CB 0.438 32.148 31.700 0.016 0.000 0.790 83 V N 0.741 120.733 119.914 0.129 0.000 3.103 83 V HA 0.903 5.023 4.120 0.000 0.000 0.311 83 V C -0.621 175.570 176.094 0.161 0.000 1.322 83 V CA -1.089 61.284 62.300 0.123 0.000 1.063 83 V CB 2.026 33.932 31.823 0.138 0.000 1.090 83 V HN 0.462 nan 8.190 nan 0.000 0.462 84 S N 0.062 115.827 115.700 0.109 0.000 2.548 84 S HA 0.804 5.274 4.470 0.000 0.000 0.286 84 S C -1.288 173.333 174.600 0.035 0.000 1.098 84 S CA -0.410 57.864 58.200 0.124 0.000 0.930 84 S CB 1.828 65.058 63.200 0.050 0.000 1.070 84 S HN 1.566 nan 8.310 nan 0.000 0.480 85 F N 3.137 122.984 119.950 -0.172 0.000 2.403 85 F HA 0.482 5.009 4.527 -0.000 0.000 0.355 85 F C -0.048 175.655 175.800 -0.161 0.000 1.119 85 F CA -0.549 57.250 58.000 -0.335 0.000 1.007 85 F CB 0.449 39.010 39.000 -0.731 0.000 1.194 85 F HN 0.767 nan 8.300 nan 0.000 0.443 86 N N 4.592 122.872 118.700 -0.700 0.000 2.686 86 N HA -0.201 4.539 4.740 0.000 0.000 0.261 86 N C 1.015 176.381 175.510 -0.240 0.000 1.001 86 N CA 1.426 54.156 53.050 -0.533 0.000 0.764 86 N CB -1.210 36.836 38.487 -0.734 0.000 0.898 86 N HN 1.319 nan 8.380 nan 0.000 0.544 87 G N -2.914 105.803 108.800 -0.138 0.000 2.184 87 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 87 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 87 G C -0.017 174.889 174.900 0.010 0.000 0.975 87 G CA 0.353 45.420 45.100 -0.055 0.000 0.642 87 G HN 0.591 nan 8.290 nan 0.000 0.536 88 V N 1.810 121.764 119.914 0.066 0.000 2.313 88 V HA 0.348 4.468 4.120 0.000 0.000 0.278 88 V C 0.733 176.967 176.094 0.235 0.000 1.017 88 V CA -0.944 61.449 62.300 0.154 0.000 0.823 88 V CB 1.414 33.373 31.823 0.226 0.000 1.010 88 V HN 0.300 nan 8.190 nan 0.000 0.443 89 K N 3.108 123.599 120.400 0.152 0.000 2.448 89 K HA 0.520 4.840 4.320 0.000 0.000 0.278 89 K C 0.535 177.223 176.600 0.147 0.000 1.009 89 K CA 0.352 56.730 56.287 0.151 0.000 0.995 89 K CB 1.052 33.595 32.500 0.072 0.000 0.917 89 K HN 0.910 nan 8.250 nan 0.000 0.481 90 G N 1.604 110.509 108.800 0.174 0.000 2.663 90 G HA2 0.171 4.131 3.960 0.000 0.000 0.299 90 G HA3 0.171 4.131 3.960 0.000 0.000 0.299 90 G C -1.680 173.220 174.900 0.001 0.000 1.372 90 G CA -0.593 44.451 45.100 -0.093 0.000 0.781 90 G HN 0.437 nan 8.290 nan 0.000 0.491 91 D N 0.158 120.496 120.400 -0.103 0.000 2.280 91 D HA 0.333 4.973 4.640 0.000 0.000 0.236 91 D C -0.974 175.385 176.300 0.098 0.000 1.082 91 D CA -0.080 53.929 54.000 0.015 0.000 0.834 91 D CB 1.757 42.538 40.800 -0.031 0.000 1.100 91 D HN 0.283 nan 8.370 nan 0.000 0.486 92 Y N 3.349 123.707 120.300 0.098 0.000 2.402 92 Y HA 0.217 4.767 4.550 -0.000 0.000 0.333 92 Y C -0.383 175.559 175.900 0.071 0.000 1.076 92 Y CA -0.449 57.720 58.100 0.115 0.000 1.299 92 Y CB 0.386 38.907 38.460 0.102 0.000 1.197 92 Y HN 0.246 nan 8.280 nan 0.000 0.517 93 L N 7.926 128.843 121.223 -0.510 0.000 2.342 93 L HA 0.095 4.435 4.340 0.000 0.000 0.285 93 L C 0.853 177.227 176.870 -0.826 0.000 1.095 93 L CA -0.176 54.370 54.840 -0.491 0.000 0.843 93 L CB 0.110 42.020 42.059 -0.248 0.000 1.201 93 L HN 0.805 nan 8.230 nan 0.000 0.445 94 H N 5.520 124.194 119.070 -0.659 0.000 2.329 94 H HA 0.168 4.724 4.556 -0.000 0.000 0.306 94 H C 0.113 175.321 175.328 -0.200 0.000 1.062 94 H CA 1.122 56.918 56.048 -0.420 0.000 1.364 94 H CB 0.475 30.165 29.762 -0.119 0.000 1.409 94 H HN 0.561 nan 8.280 nan 0.000 0.519 95 M N -0.732 118.706 119.600 -0.269 0.000 2.346 95 M HA 0.410 4.890 4.480 0.000 0.000 0.287 95 M C -1.907 174.239 176.300 -0.257 0.000 1.100 95 M CA -0.666 54.432 55.300 -0.336 0.000 0.950 95 M CB 2.710 35.079 32.600 -0.385 0.000 1.815 95 M HN -0.161 nan 8.290 nan 0.000 0.497 96 M N 2.695 122.046 119.600 -0.416 0.000 2.518 96 M HA 0.612 5.092 4.480 0.000 0.000 0.300 96 M C -1.886 174.080 176.300 -0.557 0.000 1.175 96 M CA -0.430 54.693 55.300 -0.296 0.000 0.890 96 M CB 2.154 34.657 32.600 -0.161 0.000 1.710 96 M HN 0.864 nan 8.290 nan 0.000 0.453 97 Y N 2.557 122.814 120.300 -0.072 0.000 2.406 97 Y HA 0.739 5.289 4.550 0.000 0.000 0.340 97 Y C -0.805 175.044 175.900 -0.085 0.000 0.975 97 Y CA -0.995 57.066 58.100 -0.065 0.000 1.056 97 Y CB 1.667 40.113 38.460 -0.024 0.000 1.210 97 Y HN 0.458 nan 8.280 nan 0.000 0.448 98 L N 1.924 123.140 121.223 -0.011 0.000 2.415 98 L HA 0.477 4.817 4.340 0.000 0.000 0.256 98 L C -0.335 176.453 176.870 -0.137 0.000 1.010 98 L CA -1.156 53.667 54.840 -0.028 0.000 0.826 98 L CB 1.485 43.526 42.059 -0.030 0.000 1.405 98 L HN 0.602 nan 8.230 nan 0.000 0.410 99 D N -0.826 119.533 120.400 -0.069 0.000 2.738 99 D HA 0.193 4.833 4.640 0.000 0.000 0.246 99 D C -0.410 175.863 176.300 -0.044 0.000 1.270 99 D CA -0.032 53.923 54.000 -0.075 0.000 0.833 99 D CB -0.022 40.833 40.800 0.093 0.000 1.040 99 D HN 0.443 nan 8.370 nan 0.000 0.487 100 N N 1.022 119.620 118.700 -0.169 0.000 2.533 100 N HA 0.007 4.747 4.740 0.000 0.000 0.289 100 N C 0.280 175.630 175.510 -0.266 0.000 1.103 100 N CA -0.178 52.712 53.050 -0.266 0.000 0.877 100 N CB 1.964 40.096 38.487 -0.591 0.000 1.419 100 N HN -0.156 nan 8.380 nan 0.000 0.517 101 E N 2.898 123.004 120.200 -0.157 0.000 2.072 101 E HA 0.016 4.366 4.350 0.000 0.000 0.190 101 E C -1.051 175.487 176.600 -0.103 0.000 0.982 101 E CA 0.982 57.315 56.400 -0.112 0.000 0.803 101 E CB -0.626 29.042 29.700 -0.054 0.000 0.755 101 E HN 0.549 nan 8.360 nan 0.000 0.453 102 P HA -0.163 nan 4.420 nan 0.000 0.217 102 P C 1.041 178.239 177.300 -0.170 0.000 1.151 102 P CA 2.204 65.275 63.100 -0.048 0.000 0.849 102 P CB -0.099 31.573 31.700 -0.047 0.000 0.787 103 A N -1.184 121.436 122.820 -0.333 0.000 1.929 103 A HA -0.121 4.199 4.320 0.000 0.000 0.216 103 A C 2.170 179.553 177.584 -0.336 0.000 1.176 103 A CA 1.142 52.916 52.037 -0.438 0.000 0.628 103 A CB -1.433 17.078 19.000 -0.815 0.000 0.816 103 A HN 0.104 nan 8.150 nan 0.000 0.444 104 I N -0.134 120.277 120.570 -0.265 0.000 2.179 104 I HA -0.277 3.893 4.170 0.000 0.000 0.242 104 I C 2.992 179.013 176.117 -0.161 0.000 1.088 104 I CA 1.093 62.279 61.300 -0.189 0.000 1.357 104 I CB -0.391 37.523 38.000 -0.143 0.000 1.051 104 I HN 0.350 nan 8.210 nan 0.000 0.409 105 A N 0.285 123.034 122.820 -0.118 0.000 1.845 105 A HA -0.202 4.118 4.320 0.000 0.000 0.215 105 A C 2.532 179.898 177.584 -0.364 0.000 1.195 105 A CA 2.025 54.036 52.037 -0.044 0.000 0.616 105 A CB -1.220 17.911 19.000 0.219 0.000 0.832 105 A HN 0.260 nan 8.150 nan 0.000 0.443 106 V N 0.203 119.680 119.914 -0.727 0.000 2.332 106 V HA -0.173 3.947 4.120 0.000 0.000 0.248 106 V C 2.501 178.245 176.094 -0.583 0.000 1.055 106 V CA 2.649 64.213 62.300 -1.226 0.000 1.038 106 V CB -1.061 30.136 31.823 -1.043 0.000 0.651 106 V HN 0.594 nan 8.190 nan 0.000 0.450 107 G N -0.692 107.891 108.800 -0.363 0.000 2.440 107 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 107 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 107 G C 1.718 176.646 174.900 0.046 0.000 1.154 107 G CA 0.873 45.902 45.100 -0.118 0.000 0.767 107 G HN 0.525 nan 8.290 nan 0.000 0.552 108 R N -0.107 120.350 120.500 -0.072 0.000 2.127 108 R HA 0.112 4.452 4.340 0.000 0.000 0.217 108 R C 2.303 178.579 176.300 -0.040 0.000 1.074 108 R CA 1.119 57.197 56.100 -0.036 0.000 0.991 108 R CB 0.022 30.297 30.300 -0.041 0.000 0.895 108 R HN 0.422 nan 8.270 nan 0.000 0.450 109 E N 0.003 120.150 120.200 -0.089 0.000 2.290 109 E HA 0.067 4.417 4.350 0.000 0.000 0.197 109 E C 1.827 178.419 176.600 -0.013 0.000 0.948 109 E CA 0.054 56.447 56.400 -0.013 0.000 0.895 109 E CB 0.394 30.169 29.700 0.126 0.000 0.865 109 E HN 0.142 nan 8.360 nan 0.000 0.486 110 L N 0.244 121.380 121.223 -0.146 0.000 2.145 110 L HA 0.066 4.406 4.340 0.000 0.000 0.201 110 L C 1.715 178.587 176.870 0.004 0.000 1.075 110 L CA 0.673 55.486 54.840 -0.044 0.000 0.773 110 L CB 0.396 42.391 42.059 -0.106 0.000 0.936 110 L HN 0.056 nan 8.230 nan 0.000 0.451 111 S N -1.472 114.229 115.700 0.001 0.000 2.869 111 S HA 0.614 5.084 4.470 0.000 0.000 0.237 111 S C 0.169 174.738 174.600 -0.051 0.000 1.077 111 S CA 0.119 58.320 58.200 0.003 0.000 1.140 111 S CB 1.413 64.671 63.200 0.097 0.000 1.187 111 S HN 0.254 nan 8.310 nan 0.000 0.571 112 A N 0.377 123.096 122.820 -0.168 0.000 2.709 112 A HA 0.459 4.779 4.320 0.000 0.000 0.241 112 A C -1.239 176.230 177.584 -0.193 0.000 0.879 112 A CA -0.427 51.525 52.037 -0.142 0.000 1.120 112 A CB -0.439 18.491 19.000 -0.118 0.000 1.226 112 A HN 0.576 nan 8.150 nan 0.000 0.468 113 Y N 1.036 121.278 120.300 -0.097 0.000 2.425 113 Y HA 0.301 4.851 4.550 0.000 0.000 0.331 113 Y C -1.583 174.233 175.900 -0.139 0.000 1.157 113 Y CA -1.408 56.618 58.100 -0.122 0.000 1.372 113 Y CB 0.581 38.962 38.460 -0.132 0.000 1.253 113 Y HN 0.268 nan 8.280 nan 0.000 0.536 114 P HA 0.068 nan 4.420 nan 0.000 0.226 114 P C -0.989 176.199 177.300 -0.187 0.000 1.783 114 P CA -0.099 62.931 63.100 -0.116 0.000 0.980 114 P CB -0.164 31.438 31.700 -0.164 0.000 1.967 115 K N 1.858 122.169 120.400 -0.148 0.000 2.201 115 K HA 0.381 4.701 4.320 0.000 0.000 0.278 115 K C 0.434 176.895 176.600 -0.232 0.000 1.027 115 K CA -0.492 55.669 56.287 -0.209 0.000 0.909 115 K CB 1.676 34.087 32.500 -0.149 0.000 1.062 115 K HN 0.164 nan 8.250 nan 0.000 0.465 116 K N 1.389 121.586 120.400 -0.337 0.000 2.378 116 K HA 0.391 4.711 4.320 0.000 0.000 0.244 116 K C -1.063 175.486 176.600 -0.084 0.000 1.039 116 K CA -1.134 55.041 56.287 -0.186 0.000 0.863 116 K CB 1.275 33.666 32.500 -0.181 0.000 1.326 116 K HN 0.222 nan 8.250 nan 0.000 0.460 117 L N 0.614 121.833 121.223 -0.006 0.000 2.349 117 L HA 0.540 4.880 4.340 0.000 0.000 0.275 117 L C -0.145 176.601 176.870 -0.207 0.000 1.115 117 L CA 0.862 55.612 54.840 -0.150 0.000 0.820 117 L CB 0.926 42.866 42.059 -0.198 0.000 1.135 117 L HN 0.734 nan 8.230 nan 0.000 0.445 118 G N 2.918 111.445 108.800 -0.455 0.000 2.559 118 G HA2 0.422 4.382 3.960 0.000 0.000 0.291 118 G HA3 0.422 4.382 3.960 0.000 0.000 0.291 118 G C -2.138 172.283 174.900 -0.799 0.000 1.424 118 G CA -0.483 44.324 45.100 -0.489 0.000 0.786 118 G HN 0.333 nan 8.290 nan 0.000 0.485 119 Y N 0.752 121.062 120.300 0.017 0.000 2.787 119 Y HA 0.439 4.989 4.550 0.000 0.000 0.352 119 Y C -2.286 173.645 175.900 0.052 0.000 1.027 119 Y CA -2.082 56.032 58.100 0.024 0.000 1.219 119 Y CB 1.824 40.280 38.460 -0.006 0.000 1.110 119 Y HN 0.275 nan 8.280 nan 0.000 0.614 120 P HA 0.468 nan 4.420 nan 0.000 0.284 120 P C -0.966 176.425 177.300 0.152 0.000 1.258 120 P CA -0.888 62.295 63.100 0.138 0.000 0.824 120 P CB 1.712 33.466 31.700 0.091 0.000 1.038 121 K N 1.064 121.576 120.400 0.187 0.000 2.513 121 K HA 0.577 4.897 4.320 0.000 0.000 0.251 121 K C -1.477 175.311 176.600 0.313 0.000 0.939 121 K CA -0.775 55.650 56.287 0.230 0.000 0.793 121 K CB 1.922 34.566 32.500 0.240 0.000 1.241 121 K HN 0.230 nan 8.250 nan 0.000 0.431 122 L N 5.045 126.438 121.223 0.283 0.000 2.325 122 L HA 0.668 5.008 4.340 0.000 0.000 0.281 122 L C -1.620 175.464 176.870 0.358 0.000 1.004 122 L CA -0.292 54.706 54.840 0.262 0.000 0.823 122 L CB 0.693 42.856 42.059 0.174 0.000 1.236 122 L HN 0.628 nan 8.230 nan 0.000 0.415 123 F N 3.235 123.244 119.950 0.098 0.000 2.693 123 F HA 0.692 5.219 4.527 -0.000 0.000 0.309 123 F C -1.520 174.310 175.800 0.051 0.000 1.129 123 F CA -1.334 56.711 58.000 0.074 0.000 0.948 123 F CB 0.863 39.896 39.000 0.056 0.000 1.315 123 F HN 0.035 nan 8.300 nan 0.000 0.447 124 V N 1.859 121.824 119.914 0.086 0.000 2.408 124 V HA 0.214 4.334 4.120 0.000 0.000 0.267 124 V C -0.585 175.527 176.094 0.030 0.000 1.047 124 V CA -0.144 62.120 62.300 -0.059 0.000 0.937 124 V CB 0.854 32.587 31.823 -0.151 0.000 0.999 124 V HN 0.740 nan 8.190 nan 0.000 0.472 125 D N 4.056 124.415 120.400 -0.067 0.000 2.564 125 D HA 0.292 4.932 4.640 0.000 0.000 0.226 125 D C 1.012 177.303 176.300 -0.014 0.000 1.149 125 D CA 0.950 54.983 54.000 0.056 0.000 0.994 125 D CB 0.322 41.151 40.800 0.050 0.000 1.029 125 D HN 0.674 nan 8.370 nan 0.000 0.517 126 S N 3.653 119.333 115.700 -0.034 0.000 4.158 126 S HA -0.363 4.107 4.470 0.000 0.000 0.535 126 S C 0.933 175.454 174.600 -0.132 0.000 1.843 126 S CA 2.298 60.454 58.200 -0.074 0.000 4.225 126 S CB -1.406 61.776 63.200 -0.030 0.000 0.460 126 S HN 0.614 nan 8.310 nan 0.000 0.454 127 D N 1.174 121.531 120.400 -0.072 0.000 2.398 127 D HA 0.316 4.956 4.640 0.000 0.000 0.210 127 D C 0.209 176.513 176.300 0.006 0.000 1.094 127 D CA 0.660 54.641 54.000 -0.032 0.000 0.839 127 D CB 0.201 41.013 40.800 0.020 0.000 0.963 127 D HN 0.463 nan 8.370 nan 0.000 0.506 128 T N 0.958 115.485 114.554 -0.045 0.000 2.881 128 T HA 0.374 4.724 4.350 0.000 0.000 0.290 128 T C -0.719 173.914 174.700 -0.112 0.000 1.000 128 T CA -0.709 61.355 62.100 -0.060 0.000 0.978 128 T CB 2.134 70.961 68.868 -0.069 0.000 0.997 128 T HN 0.017 nan 8.240 nan 0.000 0.443 129 L N 4.685 125.830 121.223 -0.129 0.000 2.360 129 L HA 0.543 4.883 4.340 0.000 0.000 0.276 129 L C -0.855 175.873 176.870 -0.237 0.000 1.121 129 L CA 0.186 54.875 54.840 -0.253 0.000 0.845 129 L CB 0.318 42.057 42.059 -0.534 0.000 1.143 129 L HN 0.459 nan 8.230 nan 0.000 0.452 130 V N 4.775 124.472 119.914 -0.362 0.000 2.487 130 V HA 0.731 4.851 4.120 0.000 0.000 0.298 130 V C 0.427 176.418 176.094 -0.173 0.000 1.028 130 V CA -0.401 61.680 62.300 -0.365 0.000 0.860 130 V CB 1.363 32.662 31.823 -0.873 0.000 0.991 130 V HN 0.890 nan 8.190 nan 0.000 0.427 131 G N 2.275 111.146 108.800 0.119 0.000 2.478 131 G HA2 0.698 4.658 3.960 0.000 0.000 0.317 131 G HA3 0.698 4.658 3.960 0.000 0.000 0.317 131 G C -0.318 174.668 174.900 0.144 0.000 1.259 131 G CA -0.355 44.845 45.100 0.168 0.000 0.933 131 G HN 0.796 nan 8.290 nan 0.000 0.478 132 T N -0.714 113.965 114.554 0.208 0.000 2.908 132 T HA 0.730 5.080 4.350 0.000 0.000 0.290 132 T C -1.015 173.795 174.700 0.185 0.000 1.034 132 T CA -0.880 61.334 62.100 0.191 0.000 1.010 132 T CB 2.077 71.082 68.868 0.229 0.000 1.068 132 T HN 0.666 nan 8.240 nan 0.000 0.481 133 L N 1.323 122.641 121.223 0.158 0.000 2.410 133 L HA 0.782 5.122 4.340 0.000 0.000 0.270 133 L C -1.877 175.060 176.870 0.112 0.000 0.983 133 L CA -0.299 54.618 54.840 0.127 0.000 0.822 133 L CB 2.035 44.159 42.059 0.108 0.000 1.285 133 L HN 0.746 nan 8.230 nan 0.000 0.409 134 D N 2.790 123.265 120.400 0.126 0.000 2.350 134 D HA 0.334 4.974 4.640 0.000 0.000 0.245 134 D C -1.660 174.707 176.300 0.111 0.000 1.036 134 D CA 0.315 54.400 54.000 0.141 0.000 0.848 134 D CB 1.633 42.542 40.800 0.182 0.000 1.307 134 D HN 0.429 nan 8.370 nan 0.000 0.469 135 Y N 1.754 122.005 120.300 -0.080 0.000 2.331 135 Y HA 0.448 4.998 4.550 -0.000 0.000 0.338 135 Y C 1.222 177.143 175.900 0.034 0.000 0.976 135 Y CA 0.350 58.349 58.100 -0.168 0.000 1.137 135 Y CB 0.861 38.956 38.460 -0.608 0.000 1.172 135 Y HN 0.650 nan 8.280 nan 0.000 0.478 136 G N 5.058 113.753 108.800 -0.175 0.000 2.660 136 G HA2 -0.418 3.542 3.960 0.000 0.000 0.321 136 G HA3 -0.418 3.542 3.960 0.000 0.000 0.321 136 G C 0.799 175.753 174.900 0.090 0.000 1.246 136 G CA 0.918 46.040 45.100 0.037 0.000 1.000 136 G HN 0.700 nan 8.290 nan 0.000 0.550 137 K N 0.119 120.567 120.400 0.080 0.000 2.404 137 K HA 0.405 4.725 4.320 0.000 0.000 0.194 137 K C 0.468 177.118 176.600 0.084 0.000 1.023 137 K CA -0.069 56.246 56.287 0.046 0.000 1.094 137 K CB 0.054 32.567 32.500 0.022 0.000 0.841 137 K HN 0.302 nan 8.250 nan 0.000 0.523 138 L N 1.205 122.522 121.223 0.157 0.000 2.322 138 L HA 0.392 4.732 4.340 0.000 0.000 0.281 138 L C -0.081 176.898 176.870 0.181 0.000 1.014 138 L CA -1.224 53.722 54.840 0.177 0.000 0.815 138 L CB 1.437 43.667 42.059 0.285 0.000 1.247 138 L HN -0.108 nan 8.230 nan 0.000 0.421 139 R N 1.728 122.316 120.500 0.147 0.000 2.401 139 R HA 0.190 4.530 4.340 0.000 0.000 0.299 139 R C 0.337 176.812 176.300 0.292 0.000 1.064 139 R CA 0.078 56.296 56.100 0.196 0.000 1.000 139 R CB 0.877 31.295 30.300 0.195 0.000 0.973 139 R HN 0.531 nan 8.270 nan 0.000 0.438 140 V N 0.797 120.845 119.914 0.223 0.000 3.484 140 V HA 0.594 4.714 4.120 0.000 0.000 0.252 140 V C 0.310 176.430 176.094 0.043 0.000 1.282 140 V CA 0.427 62.834 62.300 0.177 0.000 1.104 140 V CB -0.012 31.831 31.823 0.034 0.000 0.868 140 V HN 0.632 nan 8.190 nan 0.000 0.457 141 A N 0.129 122.963 122.820 0.023 0.000 2.427 141 A HA 0.793 5.113 4.320 0.000 0.000 0.298 141 A C -0.453 177.074 177.584 -0.095 0.000 1.036 141 A CA -0.170 51.789 52.037 -0.130 0.000 0.701 141 A CB 1.710 20.687 19.000 -0.038 0.000 1.250 141 A HN 0.252 nan 8.150 nan 0.000 0.412 142 T N 1.739 116.155 114.554 -0.229 0.000 2.906 142 T HA 0.657 5.007 4.350 0.000 0.000 0.302 142 T C -0.290 174.264 174.700 -0.242 0.000 1.002 142 T CA 0.060 62.078 62.100 -0.136 0.000 0.988 142 T CB 1.315 70.162 68.868 -0.035 0.000 0.972 142 T HN 1.323 nan 8.240 nan 0.000 0.447 143 A N 3.056 125.755 122.820 -0.201 0.000 2.330 143 A HA 0.895 5.215 4.320 0.000 0.000 0.327 143 A C 0.283 177.899 177.584 0.053 0.000 1.155 143 A CA -0.828 51.063 52.037 -0.243 0.000 0.803 143 A CB 0.785 19.465 19.000 -0.534 0.000 1.208 143 A HN 0.798 nan 8.150 nan 0.000 0.477 144 T N -0.145 114.486 114.554 0.129 0.000 2.893 144 T HA 0.729 5.079 4.350 0.000 0.000 0.293 144 T C -0.550 174.266 174.700 0.194 0.000 1.027 144 T CA -0.542 61.643 62.100 0.143 0.000 0.988 144 T CB 1.458 70.331 68.868 0.008 0.000 1.043 144 T HN 0.828 nan 8.240 nan 0.000 0.461 145 M N 2.207 121.798 119.600 -0.014 0.000 2.324 145 M HA 0.542 5.022 4.480 0.000 0.000 0.288 145 M C 0.129 176.283 176.300 -0.243 0.000 1.097 145 M CA -0.447 54.756 55.300 -0.162 0.000 0.928 145 M CB 1.836 34.195 32.600 -0.402 0.000 1.648 145 M HN 1.101 nan 8.290 nan 0.000 0.460 146 G N 3.317 111.912 108.800 -0.341 0.000 2.225 146 G HA2 -0.077 3.883 3.960 0.000 0.000 0.245 146 G HA3 -0.077 3.883 3.960 0.000 0.000 0.245 146 G C -0.838 173.791 174.900 -0.452 0.000 1.249 146 G CA 0.145 44.870 45.100 -0.624 0.000 0.919 146 G HN 0.791 nan 8.290 nan 0.000 0.486 147 Y N 2.883 123.056 120.300 -0.213 0.000 2.650 147 Y HA 0.096 4.646 4.550 0.000 0.000 0.342 147 Y C 1.417 177.296 175.900 -0.035 0.000 1.110 147 Y CA 0.226 58.249 58.100 -0.128 0.000 1.438 147 Y CB 0.169 38.565 38.460 -0.106 0.000 1.181 147 Y HN 0.778 nan 8.280 nan 0.000 0.526 148 K N 4.324 124.380 120.400 -0.573 0.000 3.078 148 K HA -0.355 3.965 4.320 0.000 0.000 0.261 148 K C 0.672 177.213 176.600 -0.098 0.000 0.947 148 K CA 1.113 57.034 56.287 -0.611 0.000 0.702 148 K CB -1.230 30.273 32.500 -1.660 0.000 1.318 148 K HN 0.923 nan 8.250 nan 0.000 0.473 149 H N -0.403 118.639 119.070 -0.047 0.000 2.456 149 H HA -0.015 4.541 4.556 -0.000 0.000 0.296 149 H C 0.824 176.243 175.328 0.152 0.000 1.079 149 H CA 0.963 57.038 56.048 0.045 0.000 1.322 149 H CB 0.331 30.115 29.762 0.037 0.000 1.388 149 H HN 0.197 nan 8.280 nan 0.000 0.538 150 K N 0.094 120.723 120.400 0.381 0.000 2.525 150 K HA 0.458 4.778 4.320 0.000 0.000 0.254 150 K C -1.563 175.216 176.600 0.298 0.000 0.934 150 K CA -0.575 55.891 56.287 0.297 0.000 0.802 150 K CB 2.197 34.799 32.500 0.170 0.000 1.295 150 K HN -0.005 nan 8.250 nan 0.000 0.433 151 A N 4.762 127.609 122.820 0.044 0.000 2.362 151 A HA 0.443 4.763 4.320 0.000 0.000 0.276 151 A C -0.507 176.906 177.584 -0.285 0.000 1.153 151 A CA -0.438 51.347 52.037 -0.420 0.000 0.813 151 A CB 0.071 18.771 19.000 -0.499 0.000 1.081 151 A HN 0.645 nan 8.150 nan 0.000 0.507 152 L N 1.728 122.734 121.223 -0.361 0.000 2.334 152 L HA 0.272 4.612 4.340 0.000 0.000 0.275 152 L C 0.124 176.848 176.870 -0.244 0.000 1.036 152 L CA -0.865 53.843 54.840 -0.220 0.000 0.807 152 L CB 1.494 43.460 42.059 -0.156 0.000 1.231 152 L HN 0.806 nan 8.230 nan 0.000 0.438 153 D N 1.262 121.565 120.400 -0.162 0.000 2.487 153 D HA 0.082 4.722 4.640 0.000 0.000 0.243 153 D C 0.904 177.118 176.300 -0.144 0.000 1.154 153 D CA 0.498 54.414 54.000 -0.140 0.000 0.876 153 D CB 1.479 42.222 40.800 -0.096 0.000 1.161 153 D HN 0.603 nan 8.370 nan 0.000 0.478 154 A N 4.480 127.214 122.820 -0.144 0.000 1.933 154 A HA -0.232 4.088 4.320 0.000 0.000 0.218 154 A C 1.966 179.489 177.584 -0.102 0.000 1.175 154 A CA 1.183 53.144 52.037 -0.127 0.000 0.628 154 A CB -0.342 18.595 19.000 -0.106 0.000 0.814 154 A HN 0.680 nan 8.150 nan 0.000 0.444 155 N N -0.329 118.320 118.700 -0.085 0.000 2.171 155 N HA -0.148 4.592 4.740 0.000 0.000 0.184 155 N C 1.758 177.224 175.510 -0.073 0.000 1.021 155 N CA 1.479 54.487 53.050 -0.070 0.000 0.854 155 N CB -0.432 38.021 38.487 -0.055 0.000 0.994 155 N HN 0.795 nan 8.380 nan 0.000 0.426 156 E N 0.885 121.040 120.200 -0.076 0.000 2.110 156 E HA -0.115 4.235 4.350 0.000 0.000 0.193 156 E C 1.759 178.307 176.600 -0.087 0.000 0.988 156 E CA 1.076 57.433 56.400 -0.072 0.000 0.804 156 E CB 0.001 29.661 29.700 -0.066 0.000 0.745 156 E HN 0.293 nan 8.360 nan 0.000 0.458 157 A N 1.515 124.271 122.820 -0.107 0.000 1.902 157 A HA -0.199 4.121 4.320 0.000 0.000 0.217 157 A C 2.146 179.639 177.584 -0.153 0.000 1.181 157 A CA 1.668 53.625 52.037 -0.133 0.000 0.623 157 A CB -0.496 18.417 19.000 -0.145 0.000 0.818 157 A HN 0.227 nan 8.150 nan 0.000 0.443 158 K N -0.475 119.849 120.400 -0.126 0.000 2.097 158 K HA -0.202 4.118 4.320 0.000 0.000 0.206 158 K C 1.230 177.767 176.600 -0.104 0.000 1.049 158 K CA 1.685 57.902 56.287 -0.117 0.000 0.933 158 K CB -0.206 32.242 32.500 -0.087 0.000 0.717 158 K HN 0.380 nan 8.250 nan 0.000 0.442 159 D N 0.474 120.821 120.400 -0.088 0.000 2.144 159 D HA -0.179 4.461 4.640 0.000 0.000 0.199 159 D C 1.977 178.226 176.300 -0.084 0.000 0.984 159 D CA 0.831 54.788 54.000 -0.072 0.000 0.834 159 D CB -0.081 40.684 40.800 -0.057 0.000 0.955 159 D HN 0.241 nan 8.370 nan 0.000 0.465 160 Q N 0.482 120.220 119.800 -0.103 0.000 2.079 160 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 160 Q C 2.400 178.312 176.000 -0.148 0.000 0.974 160 Q CA 0.589 56.324 55.803 -0.113 0.000 0.840 160 Q CB -0.270 28.398 28.738 -0.117 0.000 0.898 160 Q HN 0.362 nan 8.270 nan 0.000 0.430 161 I N -0.229 120.220 120.570 -0.202 0.000 2.361 161 I HA -0.302 3.868 4.170 0.000 0.000 0.251 161 I C 1.878 177.923 176.117 -0.120 0.000 1.133 161 I CA 0.718 61.884 61.300 -0.224 0.000 1.413 161 I CB -0.050 37.786 38.000 -0.273 0.000 1.073 161 I HN 0.162 nan 8.210 nan 0.000 0.424 162 C N 0.411 119.651 119.300 -0.100 0.000 2.673 162 C HA 0.161 4.621 4.460 0.000 0.000 0.274 162 C C 1.316 176.261 174.990 -0.075 0.000 1.276 162 C CA -0.635 58.340 59.018 -0.072 0.000 1.701 162 C CB -1.695 26.010 27.740 -0.057 0.000 1.836 162 C HN 0.236 nan 8.230 nan 0.000 0.596 163 R N 2.006 122.454 120.500 -0.087 0.000 2.570 163 R HA 0.136 4.476 4.340 0.000 0.000 0.277 163 R C -2.401 173.811 176.300 -0.146 0.000 1.039 163 R CA -0.663 55.378 56.100 -0.099 0.000 1.065 163 R CB 0.014 30.260 30.300 -0.090 0.000 0.964 163 R HN 0.146 nan 8.270 nan 0.000 0.428 164 P HA -0.060 nan 4.420 nan 0.000 0.264 164 P C -0.981 176.031 177.300 -0.479 0.000 1.183 164 P CA 0.395 63.292 63.100 -0.339 0.000 0.763 164 P CB 0.480 31.921 31.700 -0.431 0.000 0.807 165 N N 2.286 120.754 118.700 -0.388 0.000 2.424 165 N HA 0.240 4.980 4.740 0.000 0.000 0.271 165 N C -0.947 174.368 175.510 -0.325 0.000 0.985 165 N CA -0.309 52.549 53.050 -0.320 0.000 0.921 165 N CB 0.266 38.653 38.487 -0.167 0.000 1.149 165 N HN 0.265 nan 8.380 nan 0.000 0.492 166 Y N 1.768 122.051 120.300 -0.028 0.000 2.326 166 Y HA 0.493 5.043 4.550 -0.000 0.000 0.337 166 Y C 0.503 176.411 175.900 0.014 0.000 1.023 166 Y CA -0.405 57.688 58.100 -0.013 0.000 1.143 166 Y CB 0.905 39.395 38.460 0.050 0.000 1.183 166 Y HN 0.232 nan 8.280 nan 0.000 0.485 167 M N 3.777 123.449 119.600 0.119 0.000 2.518 167 M HA 0.458 4.938 4.480 0.000 0.000 0.300 167 M C -1.321 175.024 176.300 0.075 0.000 1.175 167 M CA -0.643 54.666 55.300 0.015 0.000 0.890 167 M CB 2.498 34.981 32.600 -0.194 0.000 1.710 167 M HN 0.446 nan 8.290 nan 0.000 0.453 168 L N 2.587 123.870 121.223 0.100 0.000 2.276 168 L HA 0.409 4.749 4.340 0.000 0.000 0.286 168 L C -0.310 176.568 176.870 0.013 0.000 1.061 168 L CA -0.488 54.400 54.840 0.079 0.000 0.807 168 L CB 1.053 43.165 42.059 0.089 0.000 1.177 168 L HN 0.496 nan 8.230 nan 0.000 0.429 169 K N 5.212 125.621 120.400 0.015 0.000 2.281 169 K HA 0.535 4.855 4.320 0.000 0.000 0.272 169 K C -1.068 175.527 176.600 -0.007 0.000 1.048 169 K CA -0.003 56.282 56.287 -0.004 0.000 0.898 169 K CB 0.477 32.977 32.500 -0.000 0.000 1.128 169 K HN 0.463 nan 8.250 nan 0.000 0.460 170 I N 7.018 127.574 120.570 -0.023 0.000 2.493 170 I HA 0.342 4.512 4.170 0.000 0.000 0.279 170 I C -0.853 175.245 176.117 -0.032 0.000 1.045 170 I CA -0.602 60.677 61.300 -0.035 0.000 1.106 170 I CB 1.034 39.003 38.000 -0.051 0.000 1.216 170 I HN 0.501 nan 8.210 nan 0.000 0.459 171 I N 8.175 128.725 120.570 -0.034 0.000 2.406 171 I HA 0.430 4.600 4.170 0.000 0.000 0.290 171 I C -2.286 173.794 176.117 -0.062 0.000 0.999 171 I CA -1.957 59.317 61.300 -0.043 0.000 1.124 171 I CB 2.219 40.194 38.000 -0.043 0.000 1.289 171 I HN 0.237 nan 8.210 nan 0.000 0.441 172 P HA 0.183 nan 4.420 nan 0.000 0.279 172 P C -0.899 176.306 177.300 -0.158 0.000 1.252 172 P CA -0.525 62.526 63.100 -0.082 0.000 0.811 172 P CB 0.761 32.429 31.700 -0.052 0.000 1.035 173 N N 0.461 119.066 118.700 -0.157 0.000 2.326 173 N HA -0.006 4.734 4.740 0.000 0.000 0.239 173 N C 1.314 176.691 175.510 -0.222 0.000 1.301 173 N CA 0.115 53.014 53.050 -0.252 0.000 0.909 173 N CB -0.103 38.313 38.487 -0.118 0.000 1.156 173 N HN 0.397 nan 8.380 nan 0.000 0.462 174 Y N 0.103 120.409 120.300 0.010 0.000 2.403 174 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 174 Y C 1.702 177.607 175.900 0.009 0.000 1.143 174 Y CA 0.885 58.990 58.100 0.009 0.000 1.257 174 Y CB -0.307 38.158 38.460 0.009 0.000 0.984 174 Y HN 0.539 nan 8.280 nan 0.000 0.550 175 D N -1.890 118.584 120.400 0.123 0.000 2.339 175 D HA 0.140 4.780 4.640 0.000 0.000 0.217 175 D C 1.826 178.151 176.300 0.041 0.000 1.050 175 D CA 0.753 54.799 54.000 0.076 0.000 0.856 175 D CB -0.147 40.690 40.800 0.063 0.000 0.922 175 D HN 0.297 nan 8.370 nan 0.000 0.518 176 G N 0.321 109.135 108.800 0.024 0.000 2.157 176 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 176 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 176 G C 0.349 175.246 174.900 -0.005 0.000 0.982 176 G CA 0.343 45.447 45.100 0.007 0.000 0.650 176 G HN 0.782 nan 8.290 nan 0.000 0.527 177 S N 0.759 116.455 115.700 -0.008 0.000 2.617 177 S HA 0.685 5.155 4.470 0.000 0.000 0.269 177 S C -1.990 172.594 174.600 -0.026 0.000 1.292 177 S CA -1.124 57.069 58.200 -0.011 0.000 1.010 177 S CB 1.947 65.144 63.200 -0.004 0.000 0.944 177 S HN 0.271 nan 8.310 nan 0.000 0.536 178 P HA 0.131 nan 4.420 nan 0.000 0.263 178 P C -0.092 177.189 177.300 -0.032 0.000 1.195 178 P CA -0.059 63.026 63.100 -0.026 0.000 0.762 178 P CB 0.717 32.409 31.700 -0.013 0.000 0.799 179 R N 3.508 123.981 120.500 -0.046 0.000 2.144 179 R HA 0.280 4.620 4.340 0.000 0.000 0.195 179 R C 0.354 176.634 176.300 -0.034 0.000 1.077 179 R CA 0.340 56.407 56.100 -0.055 0.000 1.120 179 R CB 0.456 30.696 30.300 -0.101 0.000 1.060 179 R HN 0.409 nan 8.270 nan 0.000 0.520 180 I N 0.424 120.977 120.570 -0.029 0.000 2.466 180 I HA 0.263 4.433 4.170 0.000 0.000 0.289 180 I C -1.194 174.923 176.117 0.001 0.000 1.026 180 I CA -0.795 60.500 61.300 -0.008 0.000 1.078 180 I CB 2.439 40.433 38.000 -0.010 0.000 1.249 180 I HN 0.127 nan 8.210 nan 0.000 0.429 181 C N 6.733 126.055 119.300 0.035 0.000 3.078 181 C HA 0.437 4.897 4.460 0.000 0.000 0.320 181 C C -0.793 174.325 174.990 0.213 0.000 1.039 181 C CA -0.176 58.872 59.018 0.049 0.000 1.386 181 C CB -0.367 27.375 27.740 0.004 0.000 1.836 181 C HN 0.837 nan 8.230 nan 0.000 0.514 182 E N 3.372 123.686 120.200 0.191 0.000 2.293 182 E HA 0.489 4.839 4.350 0.000 0.000 0.270 182 E C -1.394 175.368 176.600 0.269 0.000 0.879 182 E CA -1.016 55.538 56.400 0.258 0.000 0.756 182 E CB 2.443 32.206 29.700 0.105 0.000 1.208 182 E HN 0.347 nan 8.360 nan 0.000 0.428 183 L N 3.193 124.608 121.223 0.320 0.000 2.281 183 L HA 0.339 4.679 4.340 0.000 0.000 0.285 183 L C -0.746 176.129 176.870 0.008 0.000 1.074 183 L CA -0.278 54.653 54.840 0.152 0.000 0.817 183 L CB 0.451 42.543 42.059 0.055 0.000 1.168 183 L HN 0.578 nan 8.230 nan 0.000 0.434 184 I N 1.930 122.500 120.570 0.001 0.000 2.982 184 I HA 0.676 4.846 4.170 0.000 0.000 0.312 184 I C -0.665 175.453 176.117 0.003 0.000 1.041 184 I CA -0.634 60.651 61.300 -0.024 0.000 1.053 184 I CB 1.850 39.831 38.000 -0.032 0.000 1.248 184 I HN 0.586 nan 8.210 nan 0.000 0.471 185 N N 2.288 120.988 118.700 -0.000 0.000 2.346 185 N HA 0.795 5.535 4.740 0.000 0.000 0.289 185 N C -1.607 173.877 175.510 -0.043 0.000 1.027 185 N CA -0.377 52.683 53.050 0.017 0.000 0.864 185 N CB 2.027 40.564 38.487 0.082 0.000 1.370 185 N HN 1.073 nan 8.380 nan 0.000 0.481 186 A N 2.930 125.694 122.820 -0.093 0.000 2.355 186 A HA 0.683 5.003 4.320 0.000 0.000 0.317 186 A C -0.887 176.651 177.584 -0.076 0.000 1.094 186 A CA -0.726 51.269 52.037 -0.069 0.000 0.764 186 A CB 0.991 19.946 19.000 -0.076 0.000 1.230 186 A HN 0.619 nan 8.150 nan 0.000 0.448 187 K N 3.518 123.895 120.400 -0.038 0.000 2.541 187 K HA 0.475 4.795 4.320 0.000 0.000 0.250 187 K C -1.396 175.195 176.600 -0.014 0.000 0.950 187 K CA -0.500 55.761 56.287 -0.043 0.000 0.805 187 K CB 1.092 33.567 32.500 -0.041 0.000 1.166 187 K HN 0.730 nan 8.250 nan 0.000 0.430 188 I N 3.782 124.342 120.570 -0.017 0.000 2.598 188 I HA -0.048 4.122 4.170 0.000 0.000 0.284 188 I C 0.955 177.071 176.117 -0.002 0.000 1.140 188 I CA 0.431 61.730 61.300 -0.002 0.000 1.420 188 I CB 1.272 39.266 38.000 -0.011 0.000 1.387 188 I HN 0.789 nan 8.210 nan 0.000 0.553 189 T N 3.064 117.626 114.554 0.014 0.000 3.085 189 T HA 0.052 4.402 4.350 0.000 0.000 0.241 189 T C -0.047 174.663 174.700 0.016 0.000 0.988 189 T CA 0.184 62.292 62.100 0.013 0.000 1.117 189 T CB 0.157 69.037 68.868 0.020 0.000 0.978 189 T HN 0.525 nan 8.240 nan 0.000 0.454 190 D N 2.068 122.486 120.400 0.030 0.000 2.313 190 D HA 0.483 5.123 4.640 0.000 0.000 0.239 190 D C -0.879 175.441 176.300 0.033 0.000 1.142 190 D CA -0.032 53.989 54.000 0.035 0.000 0.847 190 D CB 1.307 42.139 40.800 0.053 0.000 1.082 190 D HN 0.083 nan 8.370 nan 0.000 0.480 191 V N 0.924 120.847 119.914 0.015 0.000 2.888 191 V HA 0.645 4.765 4.120 0.000 0.000 0.309 191 V C -0.261 175.822 176.094 -0.019 0.000 1.114 191 V CA -0.920 61.377 62.300 -0.006 0.000 0.940 191 V CB 2.254 34.058 31.823 -0.031 0.000 1.021 191 V HN 0.430 nan 8.190 nan 0.000 0.426 192 T N 2.480 117.001 114.554 -0.055 0.000 2.906 192 T HA 0.474 4.824 4.350 0.000 0.000 0.302 192 T C -0.416 174.130 174.700 -0.256 0.000 1.002 192 T CA -0.418 61.627 62.100 -0.092 0.000 0.988 192 T CB 1.540 70.403 68.868 -0.008 0.000 0.972 192 T HN 0.499 nan 8.240 nan 0.000 0.447 193 V N 5.038 124.850 119.914 -0.170 0.000 2.427 193 V HA 0.138 4.258 4.120 0.000 0.000 0.268 193 V C 1.003 177.032 176.094 -0.108 0.000 1.046 193 V CA -0.220 61.970 62.300 -0.182 0.000 0.970 193 V CB 0.443 32.193 31.823 -0.123 0.000 1.001 193 V HN 0.880 nan 8.190 nan 0.000 0.476 194 H N 3.593 122.663 119.070 0.002 0.000 2.431 194 H HA 0.162 4.718 4.556 -0.000 0.000 0.295 194 H C 0.742 176.061 175.328 -0.014 0.000 1.038 194 H CA 0.957 57.008 56.048 0.004 0.000 1.360 194 H CB 0.545 30.319 29.762 0.020 0.000 1.433 194 H HN 0.848 nan 8.280 nan 0.000 0.536 195 E N -0.791 119.457 120.200 0.080 0.000 2.388 195 E HA 0.654 5.004 4.350 0.000 0.000 0.281 195 E C -1.688 174.847 176.600 -0.109 0.000 1.046 195 E CA -1.068 55.318 56.400 -0.022 0.000 0.825 195 E CB 1.860 31.653 29.700 0.154 0.000 1.243 195 E HN 0.079 nan 8.360 nan 0.000 0.438 196 A N 1.575 124.181 122.820 -0.356 0.000 2.488 196 A HA 0.747 5.067 4.320 0.000 0.000 0.298 196 A C -2.086 175.157 177.584 -0.569 0.000 1.044 196 A CA -0.709 51.150 52.037 -0.297 0.000 0.693 196 A CB 0.808 19.679 19.000 -0.214 0.000 1.272 196 A HN 0.569 nan 8.150 nan 0.000 0.402 197 W N -0.155 121.096 121.300 -0.082 0.000 3.083 197 W HA 0.741 5.402 4.660 0.000 0.000 0.333 197 W C 0.264 176.772 176.519 -0.017 0.000 1.217 197 W CA -0.225 57.085 57.345 -0.059 0.000 1.170 197 W CB 2.278 31.678 29.460 -0.100 0.000 1.437 197 W HN 0.805 nan 8.180 nan 0.000 0.557 198 T N -0.350 114.351 114.554 0.246 0.000 2.693 198 T HA 0.894 5.244 4.350 0.000 0.000 0.278 198 T C -0.449 174.327 174.700 0.126 0.000 0.994 198 T CA -0.127 62.062 62.100 0.148 0.000 1.033 198 T CB 1.395 70.323 68.868 0.100 0.000 1.342 198 T HN 1.162 nan 8.240 nan 0.000 0.538 199 G N 1.010 109.849 108.800 0.065 0.000 2.320 199 G HA2 0.429 4.389 3.960 0.000 0.000 0.297 199 G HA3 0.429 4.389 3.960 0.000 0.000 0.297 199 G C -3.287 171.593 174.900 -0.034 0.000 1.344 199 G CA -0.802 44.303 45.100 0.008 0.000 0.851 199 G HN 0.645 nan 8.290 nan 0.000 0.567 200 P HA 0.368 nan 4.420 nan 0.000 0.265 200 P C -0.477 176.794 177.300 -0.048 0.000 1.193 200 P CA 0.529 63.602 63.100 -0.045 0.000 0.765 200 P CB 0.958 32.627 31.700 -0.052 0.000 0.823 201 T N 3.340 117.898 114.554 0.007 0.000 3.032 201 T HA 0.487 4.837 4.350 0.000 0.000 0.312 201 T C -0.539 174.172 174.700 0.020 0.000 1.078 201 T CA -0.572 61.561 62.100 0.054 0.000 1.028 201 T CB 1.570 70.517 68.868 0.132 0.000 1.091 201 T HN 0.221 nan 8.240 nan 0.000 0.457 202 R N 1.678 122.177 120.500 -0.003 0.000 2.795 202 R HA 0.687 5.027 4.340 0.000 0.000 0.275 202 R C -1.609 174.589 176.300 -0.170 0.000 0.981 202 R CA -1.236 54.815 56.100 -0.081 0.000 0.917 202 R CB 1.491 31.745 30.300 -0.076 0.000 1.202 202 R HN 0.591 nan 8.270 nan 0.000 0.469 203 L N 2.276 123.329 121.223 -0.284 0.000 2.441 203 L HA 0.446 4.786 4.340 0.000 0.000 0.270 203 L C -1.205 175.388 176.870 -0.463 0.000 0.973 203 L CA -0.809 53.752 54.840 -0.466 0.000 0.842 203 L CB 1.986 43.657 42.059 -0.647 0.000 1.239 203 L HN 0.535 nan 8.230 nan 0.000 0.406 204 Q N 4.394 123.918 119.800 -0.461 0.000 2.307 204 Q HA 0.640 4.980 4.340 0.000 0.000 0.262 204 Q C -1.766 173.818 176.000 -0.693 0.000 0.961 204 Q CA -0.087 55.407 55.803 -0.516 0.000 0.882 204 Q CB 1.673 30.156 28.738 -0.425 0.000 1.264 204 Q HN 0.630 nan 8.270 nan 0.000 0.446 205 L N 3.811 124.602 121.223 -0.720 0.000 2.333 205 L HA 0.663 5.003 4.340 0.000 0.000 0.269 205 L C -0.912 175.502 176.870 -0.760 0.000 1.010 205 L CA -0.938 53.525 54.840 -0.629 0.000 0.818 205 L CB 1.291 43.140 42.059 -0.350 0.000 1.306 205 L HN 0.582 nan 8.230 nan 0.000 0.430 206 F N -0.792 119.135 119.950 -0.039 0.000 2.563 206 F HA 0.362 4.889 4.527 -0.000 0.000 0.316 206 F C 0.117 175.928 175.800 0.018 0.000 1.076 206 F CA -1.185 56.810 58.000 -0.008 0.000 0.921 206 F CB 1.300 40.303 39.000 0.006 0.000 1.209 206 F HN 0.314 nan 8.300 nan 0.000 0.462 207 D N 1.332 121.864 120.400 0.220 0.000 2.425 207 D HA 0.094 4.734 4.640 0.000 0.000 0.247 207 D C -0.502 175.888 176.300 0.150 0.000 1.147 207 D CA 0.804 54.885 54.000 0.134 0.000 0.879 207 D CB 0.418 41.268 40.800 0.084 0.000 1.179 207 D HN 0.421 nan 8.370 nan 0.000 0.456 208 H N 0.852 119.935 119.070 0.020 0.000 3.017 208 H HA 0.285 4.841 4.556 -0.000 0.000 0.340 208 H C 0.150 175.446 175.328 -0.053 0.000 1.014 208 H CA -0.596 55.445 56.048 -0.012 0.000 1.341 208 H CB 1.689 31.434 29.762 -0.028 0.000 1.739 208 H HN 0.338 nan 8.280 nan 0.000 0.506 209 A N 4.652 127.508 122.820 0.060 0.000 1.986 209 A HA -0.171 4.149 4.320 0.000 0.000 0.220 209 A C 1.701 179.335 177.584 0.084 0.000 1.171 209 A CA 1.508 53.583 52.037 0.064 0.000 0.640 209 A CB -0.090 18.913 19.000 0.005 0.000 0.811 209 A HN 0.606 nan 8.150 nan 0.000 0.451 210 M N -1.927 117.772 119.600 0.166 0.000 2.382 210 M HA 0.302 4.782 4.480 0.000 0.000 0.247 210 M C 0.775 176.734 176.300 -0.568 0.000 1.104 210 M CA 0.748 55.922 55.300 -0.211 0.000 1.030 210 M CB -0.140 32.309 32.600 -0.251 0.000 1.424 210 M HN 0.391 nan 8.290 nan 0.000 0.486 211 A N 2.019 124.540 122.820 -0.499 0.000 3.317 211 A HA 0.520 4.840 4.320 0.000 0.000 0.307 211 A C -2.294 175.187 177.584 -0.171 0.000 1.003 211 A CA -0.782 50.963 52.037 -0.486 0.000 0.882 211 A CB -0.003 18.428 19.000 -0.948 0.000 1.136 211 A HN 0.012 nan 8.150 nan 0.000 0.488 212 P HA 0.195 nan 4.420 nan 0.000 0.220 212 P C 0.724 178.071 177.300 0.078 0.000 1.778 212 P CA -0.192 62.932 63.100 0.041 0.000 0.912 212 P CB 0.135 31.870 31.700 0.058 0.000 1.861 213 L N 0.383 121.642 121.223 0.061 0.000 2.129 213 L HA -0.177 4.163 4.340 0.000 0.000 0.212 213 L C 2.074 179.022 176.870 0.129 0.000 1.087 213 L CA 1.683 56.598 54.840 0.125 0.000 0.757 213 L CB -1.334 40.792 42.059 0.112 0.000 0.896 213 L HN 0.141 nan 8.230 nan 0.000 0.434 214 N N -0.718 118.027 118.700 0.075 0.000 2.521 214 N HA -0.118 4.622 4.740 0.000 0.000 0.188 214 N C 1.073 176.629 175.510 0.077 0.000 1.146 214 N CA 0.341 53.422 53.050 0.052 0.000 0.893 214 N CB -0.096 38.405 38.487 0.024 0.000 0.975 214 N HN 0.231 nan 8.380 nan 0.000 0.451 215 D N -0.386 120.077 120.400 0.105 0.000 2.269 215 D HA -0.008 4.632 4.640 0.000 0.000 0.208 215 D C 0.073 176.441 176.300 0.114 0.000 0.963 215 D CA 0.715 54.778 54.000 0.105 0.000 0.864 215 D CB 0.183 41.057 40.800 0.123 0.000 0.936 215 D HN 0.338 nan 8.370 nan 0.000 0.505 216 L N 2.466 123.781 121.223 0.153 0.000 2.589 216 L HA 0.296 4.636 4.340 0.000 0.000 0.244 216 L C -2.282 174.726 176.870 0.231 0.000 1.159 216 L CA -1.650 53.292 54.840 0.171 0.000 1.074 216 L CB 0.669 42.839 42.059 0.186 0.000 1.391 216 L HN -0.238 nan 8.230 nan 0.000 0.423 217 P HA 0.014 nan 4.420 nan 0.000 0.271 217 P C -0.054 177.318 177.300 0.119 0.000 1.218 217 P CA -0.102 63.046 63.100 0.079 0.000 0.780 217 P CB 1.456 33.180 31.700 0.040 0.000 0.901 218 V N 4.804 124.656 119.914 -0.104 0.000 2.415 218 V HA 0.020 4.140 4.120 0.000 0.000 0.267 218 V C 1.621 177.691 176.094 -0.039 0.000 1.042 218 V CA 0.526 62.696 62.300 -0.217 0.000 1.000 218 V CB 0.062 31.561 31.823 -0.540 0.000 1.015 218 V HN 0.558 nan 8.190 nan 0.000 0.478 219 K N 3.133 123.583 120.400 0.082 0.000 2.244 219 K HA 0.269 4.589 4.320 0.000 0.000 0.200 219 K C 0.602 177.227 176.600 0.043 0.000 1.052 219 K CA 0.465 56.783 56.287 0.052 0.000 0.980 219 K CB 0.831 33.371 32.500 0.067 0.000 0.838 219 K HN 0.761 nan 8.250 nan 0.000 0.481 220 E N 0.516 120.766 120.200 0.083 0.000 2.352 220 E HA 0.221 4.571 4.350 0.000 0.000 0.280 220 E C -1.246 175.418 176.600 0.105 0.000 0.930 220 E CA -0.461 55.978 56.400 0.064 0.000 0.765 220 E CB 1.542 31.276 29.700 0.057 0.000 1.219 220 E HN -0.176 nan 8.360 nan 0.000 0.434 221 I N 4.839 125.449 120.570 0.066 0.000 2.416 221 I HA 0.070 4.240 4.170 0.000 0.000 0.288 221 I C 1.021 177.191 176.117 0.089 0.000 1.051 221 I CA 0.099 61.453 61.300 0.091 0.000 1.375 221 I CB 1.068 39.094 38.000 0.043 0.000 1.407 221 I HN 0.535 nan 8.210 nan 0.000 0.516 222 V N 4.859 124.838 119.914 0.109 0.000 2.581 222 V HA 0.062 4.182 4.120 0.000 0.000 0.240 222 V C 0.849 176.986 176.094 0.070 0.000 1.054 222 V CA 1.045 63.390 62.300 0.076 0.000 1.076 222 V CB 0.380 32.240 31.823 0.062 0.000 0.748 222 V HN 0.913 nan 8.190 nan 0.000 0.474 223 S N -0.558 115.195 115.700 0.088 0.000 2.643 223 S HA 0.737 5.207 4.470 0.000 0.000 0.270 223 S C -0.792 173.880 174.600 0.121 0.000 1.166 223 S CA 0.090 58.341 58.200 0.085 0.000 0.815 223 S CB 2.241 65.479 63.200 0.063 0.000 1.139 223 S HN 0.854 nan 8.310 nan 0.000 0.472 224 S N -0.235 115.540 115.700 0.125 0.000 2.552 224 S HA 0.832 5.302 4.470 0.000 0.000 0.272 224 S C -1.079 173.617 174.600 0.159 0.000 1.150 224 S CA -0.155 58.154 58.200 0.182 0.000 0.849 224 S CB 1.012 64.346 63.200 0.224 0.000 1.113 224 S HN 2.216 nan 8.310 nan 0.000 0.458 225 S N 0.699 116.523 115.700 0.207 0.000 2.541 225 S HA 0.602 5.072 4.470 0.000 0.000 0.271 225 S C -1.381 173.375 174.600 0.260 0.000 1.133 225 S CA -0.737 57.566 58.200 0.173 0.000 0.876 225 S CB 1.385 64.639 63.200 0.090 0.000 1.105 225 S HN 1.067 nan 8.310 nan 0.000 0.470 226 H N 2.012 121.138 119.070 0.092 0.000 2.708 226 H HA 0.665 5.221 4.556 0.000 0.000 0.320 226 H C -1.465 173.955 175.328 0.153 0.000 0.991 226 H CA -0.943 55.155 56.048 0.083 0.000 1.243 226 H CB 0.547 30.269 29.762 -0.067 0.000 1.446 226 H HN 0.642 nan 8.280 nan 0.000 0.502 227 I N 6.939 127.604 120.570 0.157 0.000 2.533 227 I HA 0.207 4.377 4.170 0.000 0.000 0.290 227 I C -0.782 175.419 176.117 0.141 0.000 1.056 227 I CA -0.945 60.392 61.300 0.062 0.000 1.057 227 I CB 2.162 40.148 38.000 -0.023 0.000 1.240 227 I HN 0.405 nan 8.210 nan 0.000 0.423 228 L N 4.164 125.425 121.223 0.064 0.000 2.317 228 L HA 1.078 5.418 4.340 0.000 0.000 0.281 228 L C -0.259 176.632 176.870 0.037 0.000 1.024 228 L CA -0.459 54.454 54.840 0.122 0.000 0.810 228 L CB 1.666 43.798 42.059 0.122 0.000 1.240 228 L HN 0.673 nan 8.230 nan 0.000 0.427 229 A N 1.317 124.146 122.820 0.014 0.000 2.609 229 A HA 0.724 5.044 4.320 0.000 0.000 0.291 229 A C -1.844 175.677 177.584 -0.105 0.000 1.096 229 A CA -0.660 51.261 52.037 -0.193 0.000 0.684 229 A CB 1.701 20.681 19.000 -0.034 0.000 1.282 229 A HN 0.683 nan 8.150 nan 0.000 0.412 230 D N 1.523 121.825 120.400 -0.164 0.000 2.256 230 D HA 0.606 5.246 4.640 0.000 0.000 0.240 230 D C -0.152 176.202 176.300 0.090 0.000 1.062 230 D CA 0.154 54.207 54.000 0.088 0.000 0.832 230 D CB 1.670 42.586 40.800 0.192 0.000 1.135 230 D HN 0.654 nan 8.370 nan 0.000 0.484 231 I N -0.812 119.858 120.570 0.167 0.000 3.074 231 I HA 0.530 4.700 4.170 0.000 0.000 0.310 231 I C -1.541 174.719 176.117 0.239 0.000 1.153 231 I CA -0.928 60.456 61.300 0.140 0.000 0.993 231 I CB 2.070 40.105 38.000 0.060 0.000 1.237 231 I HN 0.098 nan 8.210 nan 0.000 0.443 232 I N 4.321 125.004 120.570 0.188 0.000 2.377 232 I HA 0.330 4.500 4.170 0.000 0.000 0.293 232 I C 0.259 176.514 176.117 0.229 0.000 0.987 232 I CA -0.862 60.585 61.300 0.246 0.000 1.185 232 I CB 1.527 39.620 38.000 0.155 0.000 1.341 232 I HN 0.636 nan 8.210 nan 0.000 0.455 233 L N 8.729 130.175 121.223 0.373 0.000 2.628 233 L HA 0.121 4.461 4.340 0.000 0.000 0.274 233 L C -1.787 175.213 176.870 0.217 0.000 1.209 233 L CA -0.752 54.264 54.840 0.293 0.000 0.930 233 L CB 0.264 42.626 42.059 0.505 0.000 1.183 233 L HN 0.425 nan 8.230 nan 0.000 0.492 234 P HA 0.081 nan 4.420 nan 0.000 0.271 234 P C -1.174 176.200 177.300 0.122 0.000 1.218 234 P CA -0.494 62.672 63.100 0.110 0.000 0.780 234 P CB 0.700 32.441 31.700 0.067 0.000 0.901 235 R N 1.999 122.554 120.500 0.091 0.000 2.389 235 R HA 0.484 4.824 4.340 0.000 0.000 0.295 235 R C -0.258 176.069 176.300 0.046 0.000 1.075 235 R CA -0.167 55.980 56.100 0.078 0.000 1.005 235 R CB -0.034 30.304 30.300 0.064 0.000 0.987 235 R HN 0.572 nan 8.270 nan 0.000 0.452 236 A N 3.831 126.671 122.820 0.033 0.000 2.286 236 A HA 0.401 4.721 4.320 0.000 0.000 0.286 236 A C -0.790 176.798 177.584 0.005 0.000 1.097 236 A CA -0.445 51.590 52.037 -0.003 0.000 0.821 236 A CB 0.580 19.558 19.000 -0.035 0.000 1.076 236 A HN 0.852 nan 8.150 nan 0.000 0.490 237 E N 0.137 120.335 120.200 -0.003 0.000 2.290 237 E HA 0.346 4.696 4.350 0.000 0.000 0.274 237 E C -1.370 175.227 176.600 -0.005 0.000 0.889 237 E CA -0.785 55.618 56.400 0.005 0.000 0.760 237 E CB 2.397 32.105 29.700 0.015 0.000 1.206 237 E HN 0.481 nan 8.360 nan 0.000 0.419 238 V N 5.349 125.262 119.914 -0.002 0.000 2.585 238 V HA 0.082 4.202 4.120 0.000 0.000 0.296 238 V C 0.676 176.759 176.094 -0.018 0.000 1.035 238 V CA 0.721 63.015 62.300 -0.009 0.000 1.084 238 V CB 0.097 31.920 31.823 -0.001 0.000 0.953 238 V HN 0.726 nan 8.190 nan 0.000 0.483 239 I N 4.102 124.634 120.570 -0.063 0.000 4.288 239 I HA 0.478 4.648 4.170 0.000 0.000 0.331 239 I C -0.130 175.997 176.117 0.017 0.000 1.322 239 I CA -0.197 61.049 61.300 -0.091 0.000 1.149 239 I CB 0.442 38.229 38.000 -0.354 0.000 1.112 239 I HN 0.574 nan 8.210 nan 0.000 0.403 240 Y N 1.983 122.181 120.300 -0.169 0.000 2.287 240 Y HA 0.427 4.977 4.550 0.000 0.000 0.321 240 Y C -1.744 174.061 175.900 -0.158 0.000 1.173 240 Y CA -1.096 56.911 58.100 -0.156 0.000 1.124 240 Y CB 1.114 39.436 38.460 -0.230 0.000 1.201 240 Y HN 0.028 nan 8.280 nan 0.000 0.421 241 D N 4.069 124.219 120.400 -0.418 0.000 2.274 241 D HA 0.147 4.787 4.640 0.000 0.000 0.239 241 D C -0.014 176.049 176.300 -0.396 0.000 1.104 241 D CA 0.050 53.902 54.000 -0.247 0.000 0.840 241 D CB 0.831 41.542 40.800 -0.148 0.000 1.100 241 D HN 0.618 nan 8.370 nan 0.000 0.477 242 Y N 2.358 122.581 120.300 -0.127 0.000 2.561 242 Y HA 0.079 4.629 4.550 0.000 0.000 0.291 242 Y C 1.614 177.477 175.900 -0.062 0.000 1.141 242 Y CA 0.543 58.612 58.100 -0.052 0.000 1.303 242 Y CB 0.220 38.720 38.460 0.067 0.000 1.015 242 Y HN 0.391 nan 8.280 nan 0.000 0.547 243 L N -0.908 120.347 121.223 0.053 0.000 2.766 243 L HA 0.139 4.479 4.340 0.000 0.000 0.242 243 L C 1.220 178.077 176.870 -0.023 0.000 1.136 243 L CA -0.092 54.762 54.840 0.025 0.000 0.933 243 L CB 0.064 42.141 42.059 0.030 0.000 1.241 243 L HN -0.149 nan 8.230 nan 0.000 0.522 244 K N 0.000 120.358 120.400 -0.070 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 244 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543