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 1xgu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.276 176.300 -0.041 0.000 2.045 1 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 1 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 2 I N 1.024 121.567 120.570 -0.044 0.000 2.556 2 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 2 I C 0.202 176.298 176.117 -0.034 0.000 1.114 2 I CA -0.247 61.035 61.300 -0.030 0.000 1.418 2 I CB 0.646 38.627 38.000 -0.032 0.000 1.394 2 I HN 0.010 nan 8.210 nan 0.000 0.552 3 V N 7.835 127.740 119.914 -0.015 0.000 2.427 3 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 3 V C 0.073 176.166 176.094 -0.001 0.000 1.034 3 V CA -0.593 61.703 62.300 -0.006 0.000 0.893 3 V CB 1.494 33.320 31.823 0.005 0.000 0.982 3 V HN 0.444 nan 8.190 nan 0.000 0.452 4 L N 4.326 125.548 121.223 -0.001 0.000 2.305 4 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 4 L C -0.017 176.873 176.870 0.033 0.000 1.013 4 L CA -0.192 54.647 54.840 -0.001 0.000 0.819 4 L CB 1.861 43.891 42.059 -0.050 0.000 1.227 4 L HN 0.575 nan 8.230 nan 0.000 0.417 5 T N 2.789 117.371 114.554 0.047 0.000 2.772 5 T HA 0.364 4.714 4.350 -0.000 0.000 0.288 5 T C -0.297 174.452 174.700 0.083 0.000 0.994 5 T CA -0.534 61.603 62.100 0.062 0.000 0.951 5 T CB 1.209 70.109 68.868 0.054 0.000 0.933 5 T HN 0.476 nan 8.240 nan 0.000 0.447 6 Q N 1.945 121.801 119.800 0.094 0.000 2.245 6 Q HA 0.691 5.031 4.340 -0.000 0.000 0.256 6 Q C -0.319 175.742 176.000 0.101 0.000 0.942 6 Q CA -0.814 55.064 55.803 0.125 0.000 0.896 6 Q CB 1.724 30.549 28.738 0.147 0.000 1.272 6 Q HN 0.783 nan 8.270 nan 0.000 0.442 7 S N 1.039 116.804 115.700 0.108 0.000 2.541 7 S HA 0.704 5.174 4.470 -0.000 0.000 0.271 7 S C -2.847 171.794 174.600 0.069 0.000 1.133 7 S CA -1.381 56.863 58.200 0.073 0.000 0.876 7 S CB 2.056 65.291 63.200 0.059 0.000 1.105 7 S HN 0.351 nan 8.310 nan 0.000 0.470 8 P HA 0.388 nan 4.420 nan 0.000 0.278 8 P C 0.833 178.154 177.300 0.035 0.000 1.266 8 P CA -0.440 62.680 63.100 0.033 0.000 0.807 8 P CB 0.846 32.559 31.700 0.022 0.000 1.094 9 A N 0.583 123.416 122.820 0.022 0.000 1.972 9 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 9 A C 1.262 178.854 177.584 0.013 0.000 1.169 9 A CA 1.976 54.022 52.037 0.015 0.000 0.635 9 A CB -0.946 18.053 19.000 -0.002 0.000 0.810 9 A HN 0.674 nan 8.150 nan 0.000 0.446 10 T N -1.689 112.873 114.554 0.013 0.000 2.916 10 T HA 0.577 4.927 4.350 -0.000 0.000 0.305 10 T C -1.557 173.168 174.700 0.041 0.000 1.119 10 T CA -0.506 61.610 62.100 0.027 0.000 1.008 10 T CB 1.032 69.901 68.868 0.003 0.000 1.129 10 T HN 0.245 nan 8.240 nan 0.000 0.480 11 L N 3.095 124.362 121.223 0.072 0.000 2.439 11 L HA 0.626 4.966 4.340 -0.000 0.000 0.270 11 L C -0.619 176.335 176.870 0.139 0.000 0.972 11 L CA -0.526 54.360 54.840 0.077 0.000 0.836 11 L CB 2.232 44.317 42.059 0.044 0.000 1.255 11 L HN 0.670 nan 8.230 nan 0.000 0.404 12 S N 3.477 119.264 115.700 0.146 0.000 2.438 12 S HA 0.681 5.151 4.470 -0.000 0.000 0.316 12 S C -0.502 174.215 174.600 0.195 0.000 1.084 12 S CA -0.567 57.761 58.200 0.213 0.000 1.107 12 S CB 1.352 64.695 63.200 0.239 0.000 0.981 12 S HN 0.437 nan 8.310 nan 0.000 0.466 13 V N 1.282 121.351 119.914 0.258 0.000 3.130 13 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 13 V C -0.317 175.919 176.094 0.236 0.000 1.158 13 V CA -0.862 61.561 62.300 0.205 0.000 1.029 13 V CB 1.747 33.661 31.823 0.151 0.000 1.057 13 V HN 0.562 nan 8.190 nan 0.000 0.436 14 T N 3.390 118.034 114.554 0.149 0.000 2.799 14 T HA 0.530 4.880 4.350 -0.000 0.000 0.286 14 T C -2.695 172.100 174.700 0.157 0.000 0.973 14 T CA -0.970 61.201 62.100 0.118 0.000 1.035 14 T CB 1.235 70.132 68.868 0.049 0.000 0.932 14 T HN 0.726 nan 8.240 nan 0.000 0.469 15 P HA 0.187 nan 4.420 nan 0.000 0.264 15 P C 1.051 178.390 177.300 0.066 0.000 1.183 15 P CA 1.051 64.257 63.100 0.177 0.000 0.763 15 P CB 0.309 32.118 31.700 0.181 0.000 0.807 16 G N 1.915 110.727 108.800 0.019 0.000 2.284 16 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 16 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 16 G C -0.083 174.802 174.900 -0.026 0.000 1.009 16 G CA -0.374 44.720 45.100 -0.010 0.000 0.625 16 G HN 0.513 nan 8.290 nan 0.000 0.501 17 D N 1.193 121.585 120.400 -0.014 0.000 2.329 17 D HA 0.591 5.231 4.640 -0.000 0.000 0.246 17 D C 0.300 176.560 176.300 -0.066 0.000 1.111 17 D CA 0.336 54.320 54.000 -0.027 0.000 0.941 17 D CB 1.462 42.261 40.800 -0.002 0.000 1.169 17 D HN 0.175 nan 8.370 nan 0.000 0.441 18 S N -0.077 115.579 115.700 -0.074 0.000 2.651 18 S HA 0.599 5.069 4.470 -0.000 0.000 0.291 18 S C -0.337 174.199 174.600 -0.106 0.000 1.141 18 S CA -0.713 57.422 58.200 -0.109 0.000 1.027 18 S CB 2.062 65.202 63.200 -0.100 0.000 1.043 18 S HN 0.282 nan 8.310 nan 0.000 0.530 19 V N 1.097 120.925 119.914 -0.143 0.000 3.159 19 V HA 0.745 4.865 4.120 -0.000 0.000 0.308 19 V C -1.380 174.616 176.094 -0.163 0.000 1.190 19 V CA -0.388 61.829 62.300 -0.137 0.000 1.037 19 V CB 2.625 34.356 31.823 -0.154 0.000 1.060 19 V HN 0.840 nan 8.190 nan 0.000 0.437 20 S N 4.498 120.115 115.700 -0.137 0.000 2.594 20 S HA 0.698 5.168 4.470 -0.000 0.000 0.296 20 S C -1.080 173.442 174.600 -0.131 0.000 1.124 20 S CA -0.462 57.652 58.200 -0.144 0.000 1.011 20 S CB 1.248 64.393 63.200 -0.093 0.000 1.016 20 S HN 0.599 nan 8.310 nan 0.000 0.485 21 L N 2.293 123.402 121.223 -0.190 0.000 2.317 21 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 21 L C 0.311 177.205 176.870 0.041 0.000 1.024 21 L CA -0.620 54.159 54.840 -0.102 0.000 0.810 21 L CB 1.832 43.781 42.059 -0.184 0.000 1.240 21 L HN 0.576 nan 8.230 nan 0.000 0.427 22 S N 1.615 117.412 115.700 0.163 0.000 2.549 22 S HA 0.599 5.069 4.470 -0.000 0.000 0.297 22 S C -0.912 173.905 174.600 0.362 0.000 1.115 22 S CA -0.480 57.872 58.200 0.252 0.000 1.059 22 S CB 1.533 64.818 63.200 0.142 0.000 1.046 22 S HN 0.757 nan 8.310 nan 0.000 0.506 23 c N 4.845 123.674 118.600 0.382 0.000 2.607 23 c HA 0.771 5.341 4.570 -0.000 0.000 0.350 23 c C -1.180 173.062 174.090 0.254 0.000 1.101 23 c CA -0.532 55.946 56.329 0.248 0.000 1.282 23 c CB 0.395 42.933 42.510 0.047 0.000 1.825 23 c HN 1.023 nan 8.230 nan 0.000 0.460 24 R N 3.341 123.941 120.500 0.166 0.000 2.562 24 R HA 0.804 5.143 4.340 -0.000 0.000 0.298 24 R C -0.252 176.121 176.300 0.122 0.000 0.961 24 R CA 0.044 56.241 56.100 0.161 0.000 0.881 24 R CB 1.788 32.149 30.300 0.102 0.000 1.159 24 R HN 0.943 nan 8.270 nan 0.000 0.450 25 A N 1.026 123.939 122.820 0.156 0.000 2.306 25 A HA 0.348 4.668 4.320 -0.000 0.000 0.314 25 A C 0.784 178.409 177.584 0.069 0.000 1.164 25 A CA -0.286 51.809 52.037 0.097 0.000 0.822 25 A CB 0.870 19.951 19.000 0.134 0.000 1.130 25 A HN 0.888 nan 8.150 nan 0.000 0.496 26 S N 1.373 117.097 115.700 0.040 0.000 2.474 26 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 26 S C 0.576 175.194 174.600 0.031 0.000 0.997 26 S CA 0.892 59.111 58.200 0.030 0.000 0.949 26 S CB -0.221 62.989 63.200 0.018 0.000 0.766 26 S HN 0.750 nan 8.310 nan 0.000 0.517 27 Q N 0.421 120.244 119.800 0.038 0.000 2.456 27 Q HA 0.507 4.847 4.340 -0.000 0.000 0.283 27 Q C -1.165 174.871 176.000 0.061 0.000 1.084 27 Q CA -0.615 55.212 55.803 0.040 0.000 0.801 27 Q CB 2.052 30.808 28.738 0.031 0.000 1.434 27 Q HN 0.209 nan 8.270 nan 0.000 0.419 28 S N 1.135 116.870 115.700 0.058 0.000 2.549 28 S HA 0.218 4.688 4.470 -0.000 0.000 0.283 28 S C 0.467 175.122 174.600 0.091 0.000 1.320 28 S CA -0.143 58.104 58.200 0.077 0.000 1.058 28 S CB 0.011 63.243 63.200 0.052 0.000 0.882 28 S HN 0.578 nan 8.310 nan 0.000 0.498 29 I N 1.438 122.095 120.570 0.144 0.000 3.994 29 I HA 0.350 4.520 4.170 -0.000 0.000 0.323 29 I C 0.616 176.824 176.117 0.152 0.000 1.501 29 I CA -0.691 60.675 61.300 0.111 0.000 1.112 29 I CB -0.464 37.556 38.000 0.033 0.000 1.254 29 I HN 0.620 nan 8.210 nan 0.000 0.495 30 S N 3.348 119.153 115.700 0.174 0.000 4.150 30 S HA -0.373 4.097 4.470 -0.000 0.000 0.551 30 S C 0.927 175.689 174.600 0.271 0.000 1.874 30 S CA 2.418 60.715 58.200 0.163 0.000 4.241 30 S CB -1.249 62.014 63.200 0.104 0.000 0.292 30 S HN 0.956 nan 8.310 nan 0.000 0.469 31 N N 1.364 120.188 118.700 0.207 0.000 2.200 31 N HA 0.260 5.000 4.740 -0.000 0.000 0.224 31 N C -0.532 175.052 175.510 0.123 0.000 1.179 31 N CA -0.066 53.130 53.050 0.244 0.000 0.877 31 N CB -0.167 38.438 38.487 0.196 0.000 1.072 31 N HN 0.478 nan 8.380 nan 0.000 0.519 32 N N 1.433 120.149 118.700 0.027 0.000 3.111 32 N HA 0.110 4.849 4.740 -0.000 0.000 0.302 32 N C -1.285 173.853 175.510 -0.621 0.000 1.317 32 N CA -0.067 52.901 53.050 -0.136 0.000 1.151 32 N CB 0.368 38.868 38.487 0.022 0.000 1.456 32 N HN 0.289 nan 8.380 nan 0.000 0.547 33 L N 1.481 122.160 121.223 -0.907 0.000 2.385 33 L HA 0.443 4.783 4.340 -0.000 0.000 0.273 33 L C -1.044 175.112 176.870 -1.190 0.000 0.990 33 L CA -0.574 53.578 54.840 -1.146 0.000 0.821 33 L CB 1.105 42.228 42.059 -1.561 0.000 1.279 33 L HN 0.362 nan 8.230 nan 0.000 0.412 34 H N 2.842 121.562 119.070 -0.583 0.000 2.679 34 H HA 0.356 4.912 4.556 -0.000 0.000 0.367 34 H C -1.519 173.505 175.328 -0.507 0.000 1.162 34 H CA -0.412 55.356 56.048 -0.466 0.000 1.181 34 H CB 1.548 31.044 29.762 -0.444 0.000 1.693 34 H HN 0.588 nan 8.280 nan 0.000 0.538 35 W N 1.377 122.590 121.300 -0.144 0.000 2.587 35 W HA 0.396 5.056 4.660 -0.000 0.000 0.324 35 W C -0.924 175.472 176.519 -0.205 0.000 1.040 35 W CA -0.509 56.800 57.345 -0.059 0.000 1.222 35 W CB 1.062 30.518 29.460 -0.006 0.000 1.381 35 W HN 0.406 nan 8.180 nan 0.000 0.483 36 Y N 1.529 122.061 120.300 0.386 0.000 2.485 36 Y HA 0.367 4.917 4.550 -0.000 0.000 0.345 36 Y C 0.016 176.033 175.900 0.194 0.000 0.998 36 Y CA -1.224 57.029 58.100 0.255 0.000 1.059 36 Y CB 2.258 40.879 38.460 0.269 0.000 1.234 36 Y HN 0.300 nan 8.280 nan 0.000 0.461 37 Q N 2.706 122.596 119.800 0.150 0.000 2.342 37 Q HA 0.451 4.791 4.340 -0.000 0.000 0.267 37 Q C -1.629 174.334 176.000 -0.062 0.000 1.038 37 Q CA -0.904 54.752 55.803 -0.246 0.000 0.832 37 Q CB 2.046 30.551 28.738 -0.389 0.000 1.323 37 Q HN 0.806 nan 8.270 nan 0.000 0.448 38 Q N 3.530 123.262 119.800 -0.113 0.000 2.295 38 Q HA 0.315 4.655 4.340 -0.000 0.000 0.259 38 Q C -1.342 174.639 176.000 -0.033 0.000 0.966 38 Q CA -0.714 55.097 55.803 0.013 0.000 0.763 38 Q CB 1.303 30.139 28.738 0.163 0.000 1.283 38 Q HN 0.471 nan 8.270 nan 0.000 0.445 39 K N 1.113 121.499 120.400 -0.024 0.000 2.090 39 K HA 0.291 4.611 4.320 -0.000 0.000 0.250 39 K C 0.085 176.686 176.600 0.002 0.000 1.004 39 K CA -0.296 55.984 56.287 -0.012 0.000 0.919 39 K CB 1.116 33.617 32.500 0.001 0.000 1.045 39 K HN 0.806 nan 8.250 nan 0.000 0.471 40 S N 0.088 115.764 115.700 -0.040 0.000 2.560 40 S HA 0.013 4.483 4.470 -0.000 0.000 0.284 40 S C 0.171 174.739 174.600 -0.054 0.000 1.327 40 S CA -0.022 58.116 58.200 -0.103 0.000 1.055 40 S CB -0.301 62.718 63.200 -0.301 0.000 0.868 40 S HN 0.803 nan 8.310 nan 0.000 0.506 41 H N -0.859 118.229 119.070 0.032 0.000 2.958 41 H HA -0.145 4.411 4.556 -0.000 0.000 0.274 41 H C -0.218 175.120 175.328 0.017 0.000 1.184 41 H CA 1.046 57.107 56.048 0.022 0.000 1.143 41 H CB -1.537 28.238 29.762 0.023 0.000 1.297 41 H HN 0.822 nan 8.280 nan 0.000 0.356 42 E N 0.533 120.804 120.200 0.119 0.000 2.393 42 E HA 0.438 4.788 4.350 -0.000 0.000 0.273 42 E C -0.345 176.280 176.600 0.041 0.000 0.918 42 E CA -0.406 56.035 56.400 0.068 0.000 0.773 42 E CB 1.979 31.710 29.700 0.051 0.000 1.275 42 E HN 0.234 nan 8.360 nan 0.000 0.451 43 S N 0.608 116.323 115.700 0.024 0.000 2.652 43 S HA 0.484 4.953 4.470 -0.000 0.000 0.270 43 S C -2.460 172.147 174.600 0.011 0.000 1.243 43 S CA -1.332 56.868 58.200 0.001 0.000 0.999 43 S CB 0.604 63.801 63.200 -0.006 0.000 0.973 43 S HN 0.168 nan 8.310 nan 0.000 0.544 44 P HA 0.226 nan 4.420 nan 0.000 0.267 44 P C -0.616 176.769 177.300 0.142 0.000 1.200 44 P CA -0.189 62.934 63.100 0.039 0.000 0.772 44 P CB 0.355 31.967 31.700 -0.146 0.000 0.855 45 R N 2.732 123.375 120.500 0.239 0.000 2.532 45 R HA 0.424 4.764 4.340 -0.000 0.000 0.297 45 R C -1.234 175.184 176.300 0.197 0.000 0.984 45 R CA -1.055 55.157 56.100 0.186 0.000 0.884 45 R CB 0.778 31.106 30.300 0.046 0.000 1.182 45 R HN 0.336 nan 8.270 nan 0.000 0.442 46 L N 5.781 127.048 121.223 0.073 0.000 2.410 46 L HA 0.169 4.509 4.340 -0.000 0.000 0.273 46 L C -0.115 176.634 176.870 -0.201 0.000 1.144 46 L CA 0.554 55.201 54.840 -0.321 0.000 0.863 46 L CB 0.779 42.671 42.059 -0.278 0.000 1.140 46 L HN 0.856 nan 8.230 nan 0.000 0.463 47 L N 5.232 126.326 121.223 -0.215 0.000 2.433 47 L HA 0.318 4.658 4.340 -0.000 0.000 0.200 47 L C -0.052 176.777 176.870 -0.067 0.000 1.059 47 L CA 0.030 54.767 54.840 -0.171 0.000 0.835 47 L CB 0.164 42.073 42.059 -0.249 0.000 1.076 47 L HN 0.441 nan 8.230 nan 0.000 0.481 48 I N 0.914 121.484 120.570 -0.001 0.000 2.619 48 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 48 I C -0.692 175.467 176.117 0.071 0.000 1.100 48 I CA -0.469 60.880 61.300 0.082 0.000 1.043 48 I CB 2.026 40.138 38.000 0.186 0.000 1.239 48 I HN 0.159 nan 8.210 nan 0.000 0.420 49 K N 3.896 124.345 120.400 0.081 0.000 2.328 49 K HA 0.536 4.856 4.320 -0.000 0.000 0.246 49 K C -1.095 175.590 176.600 0.141 0.000 0.955 49 K CA -0.654 55.690 56.287 0.096 0.000 0.817 49 K CB 1.500 33.999 32.500 -0.002 0.000 1.208 49 K HN 0.326 nan 8.250 nan 0.000 0.432 50 Y N 0.788 121.173 120.300 0.141 0.000 3.037 50 Y HA -0.338 4.211 4.550 -0.000 0.000 0.204 50 Y C 1.097 177.002 175.900 0.010 0.000 1.275 50 Y CA 1.110 59.201 58.100 -0.015 0.000 1.066 50 Y CB -2.437 36.063 38.460 0.067 0.000 1.305 50 Y HN 1.066 nan 8.280 nan 0.000 0.499 51 A N -1.577 121.277 122.820 0.055 0.000 2.617 51 A HA -0.395 3.924 4.320 -0.000 0.000 0.236 51 A C 1.714 179.456 177.584 0.264 0.000 0.514 51 A CA 2.932 55.102 52.037 0.221 0.000 1.126 51 A CB -2.032 17.172 19.000 0.341 0.000 1.393 51 A HN 1.670 nan 8.150 nan 0.000 0.693 52 S N -1.504 114.318 115.700 0.203 0.000 2.820 52 S HA 0.358 4.828 4.470 -0.000 0.000 0.265 52 S C 0.082 174.759 174.600 0.128 0.000 1.043 52 S CA 0.436 58.729 58.200 0.154 0.000 1.245 52 S CB 0.041 63.317 63.200 0.126 0.000 1.187 52 S HN 0.738 nan 8.310 nan 0.000 0.673 53 Q N 3.187 123.077 119.800 0.151 0.000 2.296 53 Q HA 0.418 4.758 4.340 -0.000 0.000 0.262 53 Q C 0.010 176.072 176.000 0.105 0.000 0.981 53 Q CA -0.197 55.684 55.803 0.130 0.000 0.905 53 Q CB 1.022 29.865 28.738 0.175 0.000 1.186 53 Q HN 0.585 nan 8.270 nan 0.000 0.399 54 S N 2.715 118.463 115.700 0.081 0.000 2.585 54 S HA 0.348 4.818 4.470 -0.000 0.000 0.273 54 S C 0.124 174.759 174.600 0.058 0.000 1.339 54 S CA -0.676 57.565 58.200 0.068 0.000 1.028 54 S CB 0.699 63.935 63.200 0.060 0.000 0.906 54 S HN 0.448 nan 8.310 nan 0.000 0.528 55 I N 2.425 123.022 120.570 0.045 0.000 2.339 55 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 55 I C 0.780 176.917 176.117 0.034 0.000 0.994 55 I CA -0.354 60.964 61.300 0.031 0.000 1.191 55 I CB 1.037 39.040 38.000 0.004 0.000 1.343 55 I HN 0.828 nan 8.210 nan 0.000 0.458 56 S N 4.405 120.125 115.700 0.033 0.000 2.544 56 S HA 0.324 4.794 4.470 -0.000 0.000 0.290 56 S C 1.160 175.779 174.600 0.031 0.000 1.276 56 S CA 1.033 59.253 58.200 0.033 0.000 1.075 56 S CB 0.004 63.222 63.200 0.029 0.000 0.849 56 S HN 1.112 nan 8.310 nan 0.000 0.494 57 G N 4.020 112.842 108.800 0.036 0.000 2.179 57 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 57 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 57 G C -0.019 174.909 174.900 0.047 0.000 0.990 57 G CA -0.086 45.036 45.100 0.037 0.000 0.646 57 G HN 0.633 nan 8.290 nan 0.000 0.517 58 I N 1.894 122.497 120.570 0.055 0.000 2.359 58 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 58 I C -1.763 174.441 176.117 0.144 0.000 0.987 58 I CA -2.774 58.573 61.300 0.079 0.000 1.225 58 I CB 0.808 38.833 38.000 0.041 0.000 1.366 58 I HN -0.148 nan 8.210 nan 0.000 0.466 59 P HA -0.003 nan 4.420 nan 0.000 0.263 59 P C 0.944 178.353 177.300 0.181 0.000 1.175 59 P CA 0.180 63.402 63.100 0.203 0.000 0.761 59 P CB 0.498 32.353 31.700 0.258 0.000 0.794 60 S N 3.506 119.247 115.700 0.068 0.000 2.469 60 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 60 S C 1.490 176.070 174.600 -0.033 0.000 0.998 60 S CA 0.657 58.875 58.200 0.031 0.000 0.957 60 S CB -0.625 62.579 63.200 0.006 0.000 0.764 60 S HN 0.578 nan 8.310 nan 0.000 0.514 61 R N -0.083 120.333 120.500 -0.141 0.000 2.237 61 R HA 0.097 4.437 4.340 -0.000 0.000 0.219 61 R C -0.475 175.595 176.300 -0.383 0.000 1.080 61 R CA 0.434 56.354 56.100 -0.300 0.000 0.995 61 R CB -0.643 29.397 30.300 -0.433 0.000 0.875 61 R HN 0.410 nan 8.270 nan 0.000 0.462 62 F N 2.041 121.954 119.950 -0.062 0.000 2.411 62 F HA 0.322 4.849 4.527 -0.000 0.000 0.350 62 F C 0.452 176.203 175.800 -0.082 0.000 1.114 62 F CA -0.413 57.535 58.000 -0.086 0.000 1.135 62 F CB 1.608 40.579 39.000 -0.048 0.000 1.120 62 F HN 0.079 nan 8.300 nan 0.000 0.495 63 S N 1.511 117.239 115.700 0.048 0.000 2.579 63 S HA 0.935 5.405 4.470 -0.000 0.000 0.272 63 S C -0.760 173.802 174.600 -0.064 0.000 1.141 63 S CA -0.776 57.427 58.200 0.005 0.000 0.843 63 S CB 1.787 64.978 63.200 -0.014 0.000 1.122 63 S HN 0.925 nan 8.310 nan 0.000 0.468 64 G N 0.318 109.109 108.800 -0.014 0.000 2.563 64 G HA2 0.764 4.723 3.960 -0.000 0.000 0.302 64 G HA3 0.764 4.723 3.960 -0.000 0.000 0.302 64 G C -0.758 174.193 174.900 0.084 0.000 1.301 64 G CA -0.416 44.682 45.100 -0.004 0.000 0.965 64 G HN 1.616 nan 8.290 nan 0.000 0.480 65 S N -0.909 114.866 115.700 0.125 0.000 2.671 65 S HA 0.967 5.437 4.470 -0.000 0.000 0.277 65 S C 0.013 174.710 174.600 0.162 0.000 1.165 65 S CA -0.010 58.260 58.200 0.118 0.000 0.822 65 S CB 1.678 64.903 63.200 0.042 0.000 1.150 65 S HN 2.668 nan 8.310 nan 0.000 0.479 66 G N -0.291 108.540 108.800 0.051 0.000 2.479 66 G HA2 0.419 4.379 3.960 -0.000 0.000 0.686 66 G HA3 0.419 4.379 3.960 -0.000 0.000 0.686 66 G C -0.567 174.199 174.900 -0.224 0.000 1.295 66 G CA -0.110 44.907 45.100 -0.138 0.000 0.922 66 G HN 1.922 nan 8.290 nan 0.000 0.582 67 S N -1.335 114.012 115.700 -0.589 0.000 2.578 67 S HA 0.786 5.256 4.470 -0.000 0.000 0.272 67 S C 1.041 175.363 174.600 -0.462 0.000 1.145 67 S CA 1.349 59.331 58.200 -0.363 0.000 0.835 67 S CB 0.905 64.048 63.200 -0.095 0.000 1.104 67 S HN 3.042 nan 8.310 nan 0.000 0.458 68 G N 2.267 111.004 108.800 -0.106 0.000 4.026 68 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.309 68 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.309 68 G C 0.872 175.805 174.900 0.054 0.000 1.411 68 G CA 1.488 46.575 45.100 -0.021 0.000 1.037 68 G HN 2.066 nan 8.290 nan 0.000 0.687 69 T N -2.294 112.201 114.554 -0.098 0.000 3.058 69 T HA 0.485 4.835 4.350 -0.000 0.000 0.278 69 T C -0.040 174.638 174.700 -0.036 0.000 0.974 69 T CA 1.181 63.318 62.100 0.062 0.000 0.893 69 T CB 0.901 69.794 68.868 0.042 0.000 1.138 69 T HN 0.664 nan 8.240 nan 0.000 0.529 70 D N 0.446 120.588 120.400 -0.431 0.000 2.471 70 D HA 0.579 5.219 4.640 -0.000 0.000 0.245 70 D C -1.298 174.634 176.300 -0.613 0.000 1.116 70 D CA -0.566 53.247 54.000 -0.310 0.000 0.853 70 D CB 0.763 41.450 40.800 -0.188 0.000 1.123 70 D HN 0.158 nan 8.370 nan 0.000 0.540 71 F N 1.125 121.145 119.950 0.116 0.000 2.593 71 F HA 0.668 5.195 4.527 0.000 0.000 0.320 71 F C 0.236 176.214 175.800 0.297 0.000 1.060 71 F CA -0.739 57.385 58.000 0.207 0.000 0.940 71 F CB 2.626 41.766 39.000 0.232 0.000 1.268 71 F HN 0.011 nan 8.300 nan 0.000 0.475 72 T N 2.484 117.309 114.554 0.453 0.000 2.971 72 T HA 0.471 4.820 4.350 -0.000 0.000 0.304 72 T C -1.767 172.844 174.700 -0.149 0.000 1.038 72 T CA -0.436 61.770 62.100 0.176 0.000 1.007 72 T CB 1.772 70.667 68.868 0.045 0.000 1.055 72 T HN 0.464 nan 8.240 nan 0.000 0.451 73 L N 2.997 123.810 121.223 -0.683 0.000 2.272 73 L HA 0.755 5.095 4.340 -0.000 0.000 0.289 73 L C -0.415 176.142 176.870 -0.522 0.000 1.032 73 L CA 0.174 54.393 54.840 -1.035 0.000 0.810 73 L CB 1.238 42.145 42.059 -1.919 0.000 1.205 73 L HN 0.601 nan 8.230 nan 0.000 0.422 74 S N 5.799 121.299 115.700 -0.334 0.000 2.501 74 S HA 0.709 5.179 4.470 -0.000 0.000 0.301 74 S C -0.476 173.992 174.600 -0.220 0.000 1.096 74 S CA -0.415 57.644 58.200 -0.235 0.000 1.063 74 S CB 1.271 64.377 63.200 -0.158 0.000 1.042 74 S HN 0.516 nan 8.310 nan 0.000 0.494 75 I N 3.273 123.690 120.570 -0.255 0.000 2.476 75 I HA 0.262 4.432 4.170 -0.000 0.000 0.281 75 I C -0.174 175.769 176.117 -0.289 0.000 1.040 75 I CA -0.515 60.578 61.300 -0.345 0.000 1.094 75 I CB 1.217 38.977 38.000 -0.399 0.000 1.219 75 I HN 0.563 nan 8.210 nan 0.000 0.450 76 N N 5.758 124.297 118.700 -0.269 0.000 2.402 76 N HA 0.051 4.791 4.740 -0.000 0.000 0.252 76 N C -0.545 174.844 175.510 -0.202 0.000 1.118 76 N CA 0.419 53.352 53.050 -0.194 0.000 0.945 76 N CB 0.781 39.178 38.487 -0.151 0.000 1.147 76 N HN 0.665 nan 8.380 nan 0.000 0.495 77 S N 1.161 116.763 115.700 -0.163 0.000 3.551 77 S HA -0.128 4.342 4.470 -0.000 0.000 0.547 77 S C -0.050 174.441 174.600 -0.181 0.000 0.699 77 S CA -0.131 57.987 58.200 -0.137 0.000 1.399 77 S CB -1.349 61.787 63.200 -0.107 0.000 0.922 77 S HN 0.506 nan 8.310 nan 0.000 0.818 78 V N 3.691 123.493 119.914 -0.185 0.000 2.599 78 V HA 0.095 4.215 4.120 -0.000 0.000 0.300 78 V C 0.946 176.953 176.094 -0.145 0.000 1.034 78 V CA 0.364 62.520 62.300 -0.240 0.000 1.115 78 V CB 0.585 32.237 31.823 -0.285 0.000 0.934 78 V HN 0.594 nan 8.190 nan 0.000 0.485 79 E N 2.056 122.171 120.200 -0.141 0.000 2.227 79 E HA 0.223 4.573 4.350 -0.000 0.000 0.268 79 E C 1.146 177.796 176.600 0.084 0.000 0.990 79 E CA -0.308 56.081 56.400 -0.019 0.000 0.856 79 E CB 1.398 31.086 29.700 -0.020 0.000 1.159 79 E HN 0.668 nan 8.360 nan 0.000 0.401 80 T N 0.657 115.321 114.554 0.184 0.000 2.778 80 T HA -0.181 4.168 4.350 -0.000 0.000 0.269 80 T C 1.125 176.015 174.700 0.317 0.000 1.050 80 T CA 1.940 64.228 62.100 0.312 0.000 1.137 80 T CB 0.084 69.049 68.868 0.161 0.000 0.860 80 T HN 0.468 nan 8.240 nan 0.000 0.468 81 E N 0.134 120.443 120.200 0.180 0.000 2.489 81 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 81 E C 0.589 177.285 176.600 0.160 0.000 1.057 81 E CA 0.364 56.861 56.400 0.162 0.000 0.866 81 E CB -0.131 29.637 29.700 0.114 0.000 0.916 81 E HN 0.523 nan 8.360 nan 0.000 0.500 82 D N 0.446 120.906 120.400 0.101 0.000 2.339 82 D HA 0.092 4.732 4.640 -0.000 0.000 0.217 82 D C -0.321 175.969 176.300 -0.017 0.000 1.050 82 D CA 0.025 54.067 54.000 0.071 0.000 0.856 82 D CB -0.220 40.567 40.800 -0.021 0.000 0.922 82 D HN 0.118 nan 8.370 nan 0.000 0.518 83 F N 0.850 120.898 119.950 0.163 0.000 2.443 83 F HA 0.486 5.013 4.527 -0.000 0.000 0.353 83 F C 1.565 177.428 175.800 0.103 0.000 1.101 83 F CA 0.363 58.455 58.000 0.154 0.000 1.226 83 F CB 1.361 40.417 39.000 0.093 0.000 1.140 83 F HN -0.037 nan 8.300 nan 0.000 0.557 84 G N 2.374 111.330 108.800 0.260 0.000 2.373 84 G HA2 0.179 4.139 3.960 -0.000 0.000 0.250 84 G HA3 0.179 4.139 3.960 -0.000 0.000 0.250 84 G C -1.550 173.360 174.900 0.018 0.000 1.304 84 G CA -1.149 44.005 45.100 0.090 0.000 0.948 84 G HN 0.233 nan 8.290 nan 0.000 0.474 85 M N 0.184 119.699 119.600 -0.141 0.000 2.314 85 M HA 0.610 5.090 4.480 -0.000 0.000 0.342 85 M C -1.309 174.694 176.300 -0.496 0.000 1.171 85 M CA -0.401 54.745 55.300 -0.258 0.000 1.098 85 M CB 0.938 33.364 32.600 -0.291 0.000 1.559 85 M HN 0.498 nan 8.290 nan 0.000 0.459 86 Y N 1.878 121.995 120.300 -0.304 0.000 2.346 86 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 86 Y C -0.981 174.827 175.900 -0.153 0.000 0.985 86 Y CA -0.455 57.607 58.100 -0.064 0.000 1.112 86 Y CB 1.520 40.029 38.460 0.081 0.000 1.170 86 Y HN 0.465 nan 8.280 nan 0.000 0.447 87 F N 2.142 122.333 119.950 0.402 0.000 2.546 87 F HA 0.673 5.199 4.527 -0.000 0.000 0.320 87 F C -0.054 175.872 175.800 0.210 0.000 1.076 87 F CA -1.168 57.013 58.000 0.301 0.000 0.928 87 F CB 1.356 40.514 39.000 0.262 0.000 1.189 87 F HN 0.503 nan 8.300 nan 0.000 0.465 88 c N 1.124 119.773 118.600 0.080 0.000 2.397 88 c HA 0.841 5.411 4.570 -0.000 0.000 0.343 88 c C -0.729 173.238 174.090 -0.206 0.000 1.188 88 c CA -0.634 55.405 56.329 -0.484 0.000 1.992 88 c CB 1.450 43.306 42.510 -1.089 0.000 2.358 88 c HN 0.884 nan 8.230 nan 0.000 0.518 89 Q N 1.495 121.082 119.800 -0.355 0.000 2.309 89 Q HA 0.471 4.811 4.340 -0.000 0.000 0.273 89 Q C -1.572 174.163 176.000 -0.443 0.000 1.040 89 Q CA -0.045 55.489 55.803 -0.449 0.000 0.834 89 Q CB 2.346 30.723 28.738 -0.601 0.000 1.345 89 Q HN 0.978 nan 8.270 nan 0.000 0.414 90 Q N 0.736 120.285 119.800 -0.420 0.000 2.245 90 Q HA 0.534 4.874 4.340 -0.000 0.000 0.256 90 Q C -0.440 175.371 176.000 -0.315 0.000 0.942 90 Q CA -0.349 55.231 55.803 -0.371 0.000 0.896 90 Q CB 1.855 30.423 28.738 -0.283 0.000 1.272 90 Q HN 0.531 nan 8.270 nan 0.000 0.442 91 S N 0.933 116.459 115.700 -0.289 0.000 2.749 91 S HA 0.139 4.609 4.470 -0.000 0.000 0.246 91 S C 0.477 175.075 174.600 -0.003 0.000 1.023 91 S CA -0.348 57.594 58.200 -0.429 0.000 1.012 91 S CB -0.215 62.665 63.200 -0.533 0.000 0.942 91 S HN 0.718 nan 8.310 nan 0.000 0.531 92 N N 1.950 120.669 118.700 0.031 0.000 2.270 92 N HA 0.039 4.778 4.740 -0.000 0.000 0.181 92 N C -0.343 175.265 175.510 0.163 0.000 1.016 92 N CA 0.786 53.894 53.050 0.096 0.000 0.870 92 N CB 0.279 38.794 38.487 0.048 0.000 0.979 92 N HN 0.429 nan 8.380 nan 0.000 0.431 93 S N -0.800 115.016 115.700 0.192 0.000 2.546 93 S HA 0.254 4.724 4.470 -0.000 0.000 0.274 93 S C -1.365 173.396 174.600 0.269 0.000 1.121 93 S CA -0.772 57.551 58.200 0.206 0.000 0.887 93 S CB 1.965 65.230 63.200 0.108 0.000 1.094 93 S HN 0.236 nan 8.310 nan 0.000 0.474 94 W N 5.184 126.514 121.300 0.050 0.000 2.365 94 W HA 0.407 5.066 4.660 -0.000 0.000 0.316 94 W C -2.500 173.998 176.519 -0.035 0.000 1.164 94 W CA -1.739 55.569 57.345 -0.062 0.000 1.204 94 W CB 0.739 30.113 29.460 -0.142 0.000 1.213 94 W HN 0.465 nan 8.180 nan 0.000 0.539 95 P HA 0.150 nan 4.420 nan 0.000 0.278 95 P C -1.083 175.784 177.300 -0.721 0.000 1.238 95 P CA -0.012 62.104 63.100 -1.640 0.000 0.794 95 P CB 1.059 31.965 31.700 -1.322 0.000 0.955 96 Y N 0.836 120.679 120.300 -0.761 0.000 2.597 96 Y HA 0.191 4.740 4.550 -0.000 0.000 0.336 96 Y C 1.533 177.191 175.900 -0.404 0.000 1.216 96 Y CA -0.235 57.642 58.100 -0.372 0.000 1.463 96 Y CB 0.686 39.009 38.460 -0.229 0.000 1.303 96 Y HN 0.407 nan 8.280 nan 0.000 0.576 97 T N -0.200 114.235 114.554 -0.198 0.000 2.906 97 T HA 0.634 4.984 4.350 -0.000 0.000 0.295 97 T C -1.066 173.460 174.700 -0.290 0.000 1.061 97 T CA -0.953 61.041 62.100 -0.176 0.000 1.000 97 T CB 1.475 70.278 68.868 -0.108 0.000 1.103 97 T HN 0.289 nan 8.240 nan 0.000 0.486 98 F N 0.283 120.178 119.950 -0.093 0.000 2.507 98 F HA 0.706 5.233 4.527 -0.000 0.000 0.327 98 F C 1.231 177.015 175.800 -0.027 0.000 1.068 98 F CA -0.523 57.429 58.000 -0.081 0.000 0.965 98 F CB 1.613 40.524 39.000 -0.148 0.000 1.192 98 F HN 1.009 nan 8.300 nan 0.000 0.476 99 G N 0.034 108.970 108.800 0.226 0.000 2.616 99 G HA2 0.386 4.346 3.960 -0.000 0.000 0.268 99 G HA3 0.386 4.346 3.960 -0.000 0.000 0.268 99 G C 0.942 176.018 174.900 0.292 0.000 1.213 99 G CA -0.286 44.921 45.100 0.179 0.000 0.926 99 G HN 0.925 nan 8.290 nan 0.000 0.523 100 G N -1.316 107.612 108.800 0.214 0.000 2.598 100 G HA2 0.456 4.416 3.960 -0.000 0.000 0.215 100 G HA3 0.456 4.416 3.960 -0.000 0.000 0.215 100 G C 1.024 176.087 174.900 0.271 0.000 1.131 100 G CA 0.971 46.205 45.100 0.223 0.000 0.785 100 G HN 1.975 nan 8.290 nan 0.000 0.539 101 G N -1.826 107.102 108.800 0.212 0.000 2.705 101 G HA2 0.107 4.067 3.960 -0.000 0.000 0.686 101 G HA3 0.107 4.067 3.960 -0.000 0.000 0.686 101 G C -0.553 174.292 174.900 -0.091 0.000 1.285 101 G CA -0.324 44.676 45.100 -0.167 0.000 0.800 101 G HN 0.600 nan 8.290 nan 0.000 0.611 102 T N 1.362 115.857 114.554 -0.097 0.000 2.848 102 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 102 T C -0.001 174.715 174.700 0.026 0.000 0.995 102 T CA -0.541 61.569 62.100 0.016 0.000 0.970 102 T CB 1.672 70.594 68.868 0.091 0.000 0.976 102 T HN 0.731 nan 8.240 nan 0.000 0.441 103 K N 3.473 123.896 120.400 0.038 0.000 2.234 103 K HA 0.453 4.773 4.320 -0.000 0.000 0.277 103 K C -0.932 175.762 176.600 0.158 0.000 1.038 103 K CA -0.568 55.771 56.287 0.085 0.000 0.888 103 K CB 0.309 32.844 32.500 0.059 0.000 1.091 103 K HN 0.508 nan 8.250 nan 0.000 0.467 104 L N 4.771 126.142 121.223 0.247 0.000 2.257 104 L HA 0.330 4.670 4.340 -0.000 0.000 0.290 104 L C -0.265 176.887 176.870 0.470 0.000 1.044 104 L CA -0.118 54.886 54.840 0.274 0.000 0.810 104 L CB 0.762 42.948 42.059 0.212 0.000 1.193 104 L HN 0.759 nan 8.230 nan 0.000 0.425 105 E N 4.120 124.600 120.200 0.467 0.000 2.320 105 E HA 0.470 4.820 4.350 -0.000 0.000 0.264 105 E C -0.850 175.909 176.600 0.265 0.000 0.923 105 E CA -0.998 55.650 56.400 0.413 0.000 0.796 105 E CB 2.810 32.700 29.700 0.318 0.000 1.262 105 E HN 0.454 nan 8.360 nan 0.000 0.428 106 I N 1.933 122.354 120.570 -0.247 0.000 2.496 106 I HA 0.081 4.251 4.170 -0.000 0.000 0.285 106 I C 0.232 176.301 176.117 -0.081 0.000 1.080 106 I CA -0.313 60.704 61.300 -0.472 0.000 1.404 106 I CB 0.356 37.915 38.000 -0.735 0.000 1.403 106 I HN 0.214 nan 8.210 nan 0.000 0.539 107 K N 7.603 127.978 120.400 -0.040 0.000 2.205 107 K HA 0.481 4.800 4.320 -0.000 0.000 0.279 107 K C -0.504 175.941 176.600 -0.258 0.000 1.027 107 K CA -0.218 56.057 56.287 -0.019 0.000 0.932 107 K CB 0.800 33.339 32.500 0.064 0.000 1.032 107 K HN 0.730 nan 8.250 nan 0.000 0.466 108 R N 1.722 121.884 120.500 -0.563 0.000 2.781 108 R HA 0.731 5.071 4.340 -0.000 0.000 0.268 108 R C -1.276 174.736 176.300 -0.480 0.000 1.047 108 R CA -1.096 54.684 56.100 -0.534 0.000 0.925 108 R CB 0.410 30.345 30.300 -0.608 0.000 1.246 108 R HN 0.463 nan 8.270 nan 0.000 0.456 109 A N 1.070 123.736 122.820 -0.257 0.000 2.425 109 A HA 0.255 4.575 4.320 -0.000 0.000 0.249 109 A C -0.628 176.977 177.584 0.035 0.000 1.084 109 A CA -0.269 51.724 52.037 -0.074 0.000 0.781 109 A CB -0.120 18.859 19.000 -0.034 0.000 1.019 109 A HN 0.624 nan 8.150 nan 0.000 0.490 110 D N 0.579 121.104 120.400 0.208 0.000 2.449 110 D HA 0.410 5.050 4.640 -0.000 0.000 0.236 110 D C 0.156 176.614 176.300 0.264 0.000 1.149 110 D CA 1.593 55.812 54.000 0.365 0.000 0.878 110 D CB 0.772 41.744 40.800 0.287 0.000 1.198 110 D HN 0.768 nan 8.370 nan 0.000 0.446 111 A N 0.962 123.977 122.820 0.326 0.000 2.437 111 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 111 A C -0.467 177.211 177.584 0.156 0.000 1.038 111 A CA -0.673 51.486 52.037 0.203 0.000 0.708 111 A CB 1.404 20.503 19.000 0.165 0.000 1.251 111 A HN 0.551 nan 8.150 nan 0.000 0.409 112 A N 3.988 126.859 122.820 0.084 0.000 2.425 112 A HA 0.687 5.007 4.320 -0.000 0.000 0.249 112 A C -2.118 175.459 177.584 -0.011 0.000 1.084 112 A CA -1.145 50.881 52.037 -0.019 0.000 0.781 112 A CB -0.325 18.690 19.000 0.024 0.000 1.019 112 A HN 0.610 nan 8.150 nan 0.000 0.490 113 P HA 0.181 nan 4.420 nan 0.000 0.275 113 P C -0.499 176.830 177.300 0.048 0.000 1.228 113 P CA 0.026 63.157 63.100 0.052 0.000 0.786 113 P CB 0.721 32.332 31.700 -0.149 0.000 0.927 114 T N 2.031 116.648 114.554 0.104 0.000 2.738 114 T HA 0.295 4.645 4.350 -0.000 0.000 0.298 114 T C 0.131 174.890 174.700 0.098 0.000 0.962 114 T CA -0.286 61.862 62.100 0.079 0.000 0.972 114 T CB 0.173 69.090 68.868 0.081 0.000 0.928 114 T HN 0.093 nan 8.240 nan 0.000 0.474 115 V N 3.561 123.510 119.914 0.059 0.000 2.472 115 V HA 0.616 4.735 4.120 -0.000 0.000 0.290 115 V C 0.158 176.293 176.094 0.068 0.000 1.037 115 V CA -0.649 61.687 62.300 0.060 0.000 0.908 115 V CB 1.699 33.513 31.823 -0.015 0.000 0.985 115 V HN 0.894 nan 8.190 nan 0.000 0.454 116 S N 4.573 120.352 115.700 0.132 0.000 2.571 116 S HA 0.667 5.137 4.470 -0.000 0.000 0.284 116 S C -0.697 173.909 174.600 0.010 0.000 1.128 116 S CA -0.382 57.861 58.200 0.071 0.000 0.970 116 S CB 1.845 65.227 63.200 0.302 0.000 1.039 116 S HN 0.688 nan 8.310 nan 0.000 0.485 117 I N 2.822 123.244 120.570 -0.247 0.000 2.562 117 I HA 0.706 4.875 4.170 -0.000 0.000 0.301 117 I C -1.848 173.998 176.117 -0.450 0.000 1.003 117 I CA -0.995 60.241 61.300 -0.107 0.000 1.127 117 I CB 0.970 39.017 38.000 0.078 0.000 1.304 117 I HN 0.554 nan 8.210 nan 0.000 0.446 118 F N 6.279 126.290 119.950 0.101 0.000 2.556 118 F HA 0.576 5.103 4.527 -0.000 0.000 0.314 118 F C -2.387 173.351 175.800 -0.102 0.000 1.106 118 F CA -2.105 55.878 58.000 -0.028 0.000 0.911 118 F CB 1.463 40.443 39.000 -0.034 0.000 1.190 118 F HN 0.242 nan 8.300 nan 0.000 0.448 119 P HA 0.341 nan 4.420 nan 0.000 0.278 119 P C -2.691 174.472 177.300 -0.228 0.000 1.266 119 P CA -1.627 61.232 63.100 -0.401 0.000 0.807 119 P CB 0.242 31.506 31.700 -0.727 0.000 1.094 120 P HA 0.065 nan 4.420 nan 0.000 0.268 120 P C -0.066 177.103 177.300 -0.219 0.000 1.205 120 P CA 0.137 63.030 63.100 -0.344 0.000 0.771 120 P CB 0.160 31.487 31.700 -0.622 0.000 0.858 121 S N 1.152 116.764 115.700 -0.146 0.000 2.593 121 S HA 0.104 4.574 4.470 -0.000 0.000 0.269 121 S C 1.234 175.785 174.600 -0.083 0.000 1.334 121 S CA -0.188 57.957 58.200 -0.092 0.000 1.015 121 S CB 0.428 63.587 63.200 -0.069 0.000 0.912 121 S HN 0.318 nan 8.310 nan 0.000 0.541 122 S N 1.476 117.145 115.700 -0.052 0.000 2.382 122 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 122 S C 1.698 176.277 174.600 -0.034 0.000 1.027 122 S CA 1.645 59.825 58.200 -0.033 0.000 0.991 122 S CB -0.586 62.603 63.200 -0.018 0.000 0.823 122 S HN 0.839 nan 8.310 nan 0.000 0.469 123 E N 1.436 121.613 120.200 -0.037 0.000 2.051 123 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 123 E C 2.185 178.760 176.600 -0.042 0.000 0.991 123 E CA 1.154 57.533 56.400 -0.034 0.000 0.799 123 E CB -0.254 29.426 29.700 -0.033 0.000 0.748 123 E HN 0.561 nan 8.360 nan 0.000 0.449 124 Q N 0.371 120.135 119.800 -0.060 0.000 2.084 124 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 124 Q C 2.123 178.084 176.000 -0.065 0.000 0.978 124 Q CA 1.072 56.834 55.803 -0.069 0.000 0.844 124 Q CB -0.080 28.599 28.738 -0.098 0.000 0.898 124 Q HN 0.295 nan 8.270 nan 0.000 0.426 125 L N -0.007 121.174 121.223 -0.070 0.000 2.042 125 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 125 L C 2.482 179.342 176.870 -0.016 0.000 1.076 125 L CA 1.578 56.392 54.840 -0.044 0.000 0.749 125 L CB -0.605 41.438 42.059 -0.027 0.000 0.893 125 L HN 0.277 nan 8.230 nan 0.000 0.432 126 T N -0.802 113.742 114.554 -0.017 0.000 2.759 126 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 126 T C 1.890 176.584 174.700 -0.010 0.000 1.042 126 T CA 1.661 63.756 62.100 -0.009 0.000 1.140 126 T CB -0.215 68.647 68.868 -0.011 0.000 0.864 126 T HN 0.531 nan 8.240 nan 0.000 0.455 127 S N 0.223 115.912 115.700 -0.018 0.000 2.603 127 S HA 0.347 4.817 4.470 -0.000 0.000 0.220 127 S C 1.686 176.277 174.600 -0.015 0.000 0.967 127 S CA 0.494 58.684 58.200 -0.017 0.000 0.920 127 S CB -0.238 62.948 63.200 -0.024 0.000 0.773 127 S HN 0.723 nan 8.310 nan 0.000 0.529 128 G N -0.305 108.488 108.800 -0.012 0.000 2.141 128 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.242 128 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.242 128 G C 0.266 175.159 174.900 -0.012 0.000 0.982 128 G CA -0.231 44.866 45.100 -0.005 0.000 0.662 128 G HN 1.141 nan 8.290 nan 0.000 0.527 129 G N -1.335 107.445 108.800 -0.034 0.000 2.600 129 G HA2 0.961 4.921 3.960 -0.000 0.000 0.303 129 G HA3 0.961 4.921 3.960 -0.000 0.000 0.303 129 G C -0.467 174.374 174.900 -0.099 0.000 1.253 129 G CA -0.147 44.921 45.100 -0.053 0.000 0.974 129 G HN 1.761 nan 8.290 nan 0.000 0.483 130 A N 0.234 122.974 122.820 -0.135 0.000 2.604 130 A HA 0.663 4.983 4.320 -0.000 0.000 0.285 130 A C -0.496 176.933 177.584 -0.259 0.000 1.095 130 A CA -0.401 51.475 52.037 -0.267 0.000 0.842 130 A CB 0.921 19.723 19.000 -0.330 0.000 1.385 130 A HN 0.775 nan 8.150 nan 0.000 0.404 131 S N 0.918 116.465 115.700 -0.254 0.000 2.451 131 S HA 0.610 5.080 4.470 -0.000 0.000 0.301 131 S C -0.117 174.350 174.600 -0.222 0.000 1.116 131 S CA -0.499 57.570 58.200 -0.218 0.000 1.093 131 S CB 1.503 64.605 63.200 -0.163 0.000 1.017 131 S HN 0.697 nan 8.310 nan 0.000 0.482 132 V N 4.046 123.827 119.914 -0.221 0.000 2.370 132 V HA 0.461 4.581 4.120 -0.000 0.000 0.283 132 V C -0.192 175.931 176.094 0.048 0.000 1.023 132 V CA -0.640 61.625 62.300 -0.059 0.000 0.857 132 V CB 1.346 33.152 31.823 -0.029 0.000 0.985 132 V HN 0.648 nan 8.190 nan 0.000 0.443 133 V N 3.915 123.938 119.914 0.181 0.000 2.513 133 V HA 0.486 4.606 4.120 -0.000 0.000 0.299 133 V C -0.225 176.001 176.094 0.221 0.000 1.035 133 V CA -0.451 61.915 62.300 0.111 0.000 0.889 133 V CB 1.838 33.544 31.823 -0.195 0.000 0.988 133 V HN 1.006 nan 8.190 nan 0.000 0.440 134 c N 6.014 124.668 118.600 0.089 0.000 2.397 134 c HA 0.736 5.306 4.570 -0.000 0.000 0.325 134 c C -0.919 173.114 174.090 -0.095 0.000 1.201 134 c CA -0.673 55.664 56.329 0.013 0.000 1.377 134 c CB 0.002 42.435 42.510 -0.128 0.000 2.038 134 c HN 0.685 nan 8.230 nan 0.000 0.457 135 F N 5.601 125.674 119.950 0.204 0.000 2.443 135 F HA 0.715 5.242 4.527 -0.000 0.000 0.335 135 F C -0.074 175.794 175.800 0.114 0.000 1.104 135 F CA -0.876 57.216 58.000 0.154 0.000 1.013 135 F CB 1.479 40.592 39.000 0.188 0.000 1.136 135 F HN 0.287 nan 8.300 nan 0.000 0.470 136 L N 4.841 126.264 121.223 0.334 0.000 2.401 136 L HA 0.423 4.763 4.340 -0.000 0.000 0.263 136 L C -0.719 176.408 176.870 0.429 0.000 1.004 136 L CA -0.356 54.636 54.840 0.254 0.000 0.881 136 L CB 0.620 42.732 42.059 0.088 0.000 1.219 136 L HN 0.439 nan 8.230 nan 0.000 0.441 137 N N 1.718 120.615 118.700 0.328 0.000 2.430 137 N HA 0.367 5.107 4.740 -0.000 0.000 0.298 137 N C -0.263 175.377 175.510 0.216 0.000 1.130 137 N CA -0.891 52.309 53.050 0.250 0.000 0.894 137 N CB 1.267 39.819 38.487 0.109 0.000 1.209 137 N HN 0.395 nan 8.380 nan 0.000 0.503 138 N N -0.349 118.388 118.700 0.061 0.000 2.688 138 N HA -0.213 4.526 4.740 -0.000 0.000 0.258 138 N C -1.262 174.294 175.510 0.076 0.000 1.016 138 N CA 0.667 53.715 53.050 -0.005 0.000 0.747 138 N CB -1.512 36.982 38.487 0.012 0.000 0.895 138 N HN 0.472 nan 8.380 nan 0.000 0.543 139 F N -1.979 118.027 119.950 0.094 0.000 2.594 139 F HA 0.861 5.388 4.527 -0.000 0.000 0.335 139 F C -0.247 175.718 175.800 0.276 0.000 1.058 139 F CA -1.478 56.554 58.000 0.054 0.000 0.981 139 F CB 1.305 40.192 39.000 -0.187 0.000 1.289 139 F HN 0.019 nan 8.300 nan 0.000 0.490 140 Y N 1.669 122.216 120.300 0.411 0.000 2.474 140 Y HA 0.457 5.007 4.550 -0.000 0.000 0.326 140 Y C -2.980 173.232 175.900 0.520 0.000 1.160 140 Y CA -2.266 56.095 58.100 0.436 0.000 1.056 140 Y CB 2.261 40.854 38.460 0.223 0.000 1.330 140 Y HN 0.526 nan 8.280 nan 0.000 0.447 141 P HA 0.088 nan 4.420 nan 0.000 0.277 141 P C -0.176 177.076 177.300 -0.080 0.000 1.276 141 P CA -0.023 62.614 63.100 -0.773 0.000 0.788 141 P CB 1.258 32.608 31.700 -0.584 0.000 1.114 142 K N 0.045 120.220 120.400 -0.374 0.000 2.148 142 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 142 K C 0.128 176.731 176.600 0.005 0.000 1.050 142 K CA 1.103 57.143 56.287 -0.411 0.000 0.942 142 K CB -0.989 30.814 32.500 -1.161 0.000 0.724 142 K HN 0.355 nan 8.250 nan 0.000 0.446 143 D N 1.236 121.578 120.400 -0.097 0.000 2.451 143 D HA 0.013 4.653 4.640 -0.000 0.000 0.254 143 D C 0.044 176.334 176.300 -0.017 0.000 1.204 143 D CA 0.681 54.632 54.000 -0.083 0.000 0.896 143 D CB 0.486 41.199 40.800 -0.145 0.000 1.136 143 D HN 0.255 nan 8.370 nan 0.000 0.499 144 I N 1.732 122.312 120.570 0.018 0.000 2.908 144 I HA 0.188 4.358 4.170 -0.000 0.000 0.300 144 I C -1.662 174.467 176.117 0.019 0.000 1.385 144 I CA -0.763 60.538 61.300 0.001 0.000 1.004 144 I CB 2.587 40.508 38.000 -0.132 0.000 1.309 144 I HN 0.148 nan 8.210 nan 0.000 0.449 145 N N 5.537 124.231 118.700 -0.010 0.000 2.399 145 N HA 0.413 5.152 4.740 -0.000 0.000 0.284 145 N C -2.083 173.414 175.510 -0.021 0.000 1.025 145 N CA -0.253 52.803 53.050 0.009 0.000 0.885 145 N CB 2.575 41.059 38.487 -0.004 0.000 1.339 145 N HN 0.412 nan 8.380 nan 0.000 0.487 146 V N 3.724 123.638 119.914 -0.000 0.000 2.448 146 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 146 V C -0.717 175.344 176.094 -0.054 0.000 1.025 146 V CA -0.600 61.655 62.300 -0.075 0.000 0.859 146 V CB 1.233 33.000 31.823 -0.093 0.000 0.988 146 V HN 0.658 nan 8.190 nan 0.000 0.431 147 K N 5.959 126.287 120.400 -0.119 0.000 2.345 147 K HA 0.452 4.771 4.320 -0.000 0.000 0.255 147 K C -1.627 174.906 176.600 -0.112 0.000 0.934 147 K CA -0.656 55.604 56.287 -0.045 0.000 0.801 147 K CB 1.418 33.902 32.500 -0.027 0.000 1.137 147 K HN 0.725 nan 8.250 nan 0.000 0.424 148 W N 2.960 124.252 121.300 -0.013 0.000 2.512 148 W HA 0.418 5.078 4.660 -0.000 0.000 0.335 148 W C -0.230 176.262 176.519 -0.045 0.000 1.088 148 W CA -0.434 56.900 57.345 -0.018 0.000 1.236 148 W CB 1.465 30.924 29.460 -0.001 0.000 1.307 148 W HN 0.289 nan 8.180 nan 0.000 0.567 149 K N 3.317 123.844 120.400 0.212 0.000 2.513 149 K HA 0.541 4.860 4.320 -0.000 0.000 0.251 149 K C -1.271 175.297 176.600 -0.054 0.000 0.939 149 K CA -0.782 55.531 56.287 0.042 0.000 0.793 149 K CB 2.207 34.693 32.500 -0.022 0.000 1.241 149 K HN 0.330 nan 8.250 nan 0.000 0.431 150 I N 2.594 123.059 120.570 -0.174 0.000 2.418 150 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 150 I C -0.530 175.392 176.117 -0.326 0.000 1.008 150 I CA -0.526 60.530 61.300 -0.407 0.000 1.104 150 I CB 1.680 39.360 38.000 -0.533 0.000 1.264 150 I HN 0.677 nan 8.210 nan 0.000 0.438 151 D N 5.311 125.525 120.400 -0.309 0.000 2.751 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.233 151 D C 1.163 177.392 176.300 -0.117 0.000 1.149 151 D CA 1.725 55.623 54.000 -0.170 0.000 0.682 151 D CB -0.896 39.852 40.800 -0.088 0.000 1.068 151 D HN 1.159 nan 8.370 nan 0.000 0.429 152 G N -1.577 107.152 108.800 -0.118 0.000 2.179 152 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 152 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 152 G C 0.341 175.202 174.900 -0.066 0.000 0.977 152 G CA 0.496 45.549 45.100 -0.079 0.000 0.641 152 G HN 0.575 nan 8.290 nan 0.000 0.533 153 S N 0.323 115.974 115.700 -0.083 0.000 2.451 153 S HA 0.500 4.970 4.470 -0.000 0.000 0.301 153 S C 0.047 174.619 174.600 -0.048 0.000 1.116 153 S CA -0.547 57.616 58.200 -0.063 0.000 1.093 153 S CB 2.047 65.203 63.200 -0.072 0.000 1.017 153 S HN 0.474 nan 8.310 nan 0.000 0.482 154 E N 1.782 121.971 120.200 -0.020 0.000 2.415 154 E HA 0.079 4.428 4.350 -0.000 0.000 0.263 154 E C -0.110 176.499 176.600 0.014 0.000 0.995 154 E CA -0.083 56.324 56.400 0.012 0.000 0.915 154 E CB 0.469 30.178 29.700 0.016 0.000 0.951 154 E HN 0.344 nan 8.360 nan 0.000 0.449 155 R N 3.158 123.690 120.500 0.053 0.000 2.480 155 R HA 0.157 4.497 4.340 -0.000 0.000 0.306 155 R C -0.144 176.194 176.300 0.062 0.000 0.958 155 R CA -0.048 56.071 56.100 0.031 0.000 0.861 155 R CB 1.074 31.375 30.300 0.002 0.000 1.171 155 R HN 0.613 nan 8.270 nan 0.000 0.445 156 Q N 1.513 121.331 119.800 0.031 0.000 2.471 156 Q HA 0.299 4.639 4.340 -0.000 0.000 0.241 156 Q C -0.250 175.755 176.000 0.009 0.000 0.886 156 Q CA -0.034 55.794 55.803 0.041 0.000 0.953 156 Q CB 0.457 29.220 28.738 0.041 0.000 1.108 156 Q HN 0.545 nan 8.270 nan 0.000 0.575 157 N N 0.495 119.189 118.700 -0.010 0.000 2.518 157 N HA 0.168 4.908 4.740 -0.000 0.000 0.266 157 N C 0.714 176.189 175.510 -0.057 0.000 1.196 157 N CA 1.322 54.358 53.050 -0.022 0.000 0.947 157 N CB 1.151 39.628 38.487 -0.016 0.000 1.098 157 N HN 0.455 nan 8.380 nan 0.000 0.450 158 G N -0.194 108.570 108.800 -0.060 0.000 2.176 158 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 158 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 158 G C -0.169 174.641 174.900 -0.150 0.000 0.979 158 G CA 0.081 45.123 45.100 -0.098 0.000 0.641 158 G HN 0.472 nan 8.290 nan 0.000 0.530 159 V N 1.715 121.554 119.914 -0.124 0.000 2.407 159 V HA 0.692 4.812 4.120 -0.000 0.000 0.278 159 V C 0.546 176.615 176.094 -0.042 0.000 1.037 159 V CA -0.363 61.859 62.300 -0.130 0.000 0.900 159 V CB 1.611 33.406 31.823 -0.047 0.000 0.983 159 V HN 0.302 nan 8.190 nan 0.000 0.459 160 L N 5.284 126.475 121.223 -0.053 0.000 2.385 160 L HA 0.613 4.953 4.340 -0.000 0.000 0.273 160 L C -0.539 176.288 176.870 -0.073 0.000 0.990 160 L CA -0.524 54.294 54.840 -0.036 0.000 0.821 160 L CB 2.192 44.225 42.059 -0.043 0.000 1.279 160 L HN 0.593 nan 8.230 nan 0.000 0.412 161 N N 1.189 119.802 118.700 -0.145 0.000 2.335 161 N HA 0.520 5.260 4.740 -0.000 0.000 0.304 161 N C -1.156 174.008 175.510 -0.577 0.000 1.135 161 N CA -0.444 52.341 53.050 -0.441 0.000 0.817 161 N CB 2.395 40.450 38.487 -0.720 0.000 1.294 161 N HN 0.406 nan 8.380 nan 0.000 0.497 162 S N 0.541 115.838 115.700 -0.671 0.000 2.548 162 S HA 0.613 5.083 4.470 -0.000 0.000 0.276 162 S C -1.757 172.615 174.600 -0.380 0.000 1.129 162 S CA -0.734 57.264 58.200 -0.338 0.000 0.931 162 S CB 0.724 63.876 63.200 -0.079 0.000 1.068 162 S HN 0.407 nan 8.310 nan 0.000 0.480 163 W N 3.088 124.471 121.300 0.139 0.000 2.736 163 W HA 0.380 5.040 4.660 -0.000 0.000 0.335 163 W C 0.394 176.997 176.519 0.140 0.000 1.059 163 W CA -0.768 56.672 57.345 0.158 0.000 1.226 163 W CB 1.703 31.252 29.460 0.147 0.000 1.416 163 W HN 0.763 nan 8.180 nan 0.000 0.505 164 T N -1.328 113.430 114.554 0.340 0.000 2.881 164 T HA 0.267 4.616 4.350 -0.000 0.000 0.278 164 T C 0.018 174.868 174.700 0.250 0.000 0.982 164 T CA -0.642 61.594 62.100 0.226 0.000 0.989 164 T CB 1.714 70.660 68.868 0.131 0.000 1.058 164 T HN 0.178 nan 8.240 nan 0.000 0.529 165 D N 0.516 121.014 120.400 0.164 0.000 2.377 165 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 165 D C 0.343 176.665 176.300 0.037 0.000 1.196 165 D CA -0.294 53.793 54.000 0.145 0.000 0.962 165 D CB 0.568 41.408 40.800 0.066 0.000 1.127 165 D HN 0.696 nan 8.370 nan 0.000 0.471 166 Q N 1.033 120.803 119.800 -0.051 0.000 2.269 166 Q HA -0.095 4.245 4.340 -0.000 0.000 0.300 166 Q C -0.280 175.536 176.000 -0.306 0.000 1.070 166 Q CA 0.083 55.578 55.803 -0.512 0.000 0.957 166 Q CB 0.438 28.899 28.738 -0.462 0.000 1.131 166 Q HN 0.226 nan 8.270 nan 0.000 0.377 167 D N 2.540 122.737 120.400 -0.338 0.000 2.472 167 D HA -0.046 4.594 4.640 -0.000 0.000 0.248 167 D C 0.181 176.377 176.300 -0.174 0.000 1.174 167 D CA 0.330 54.208 54.000 -0.204 0.000 0.883 167 D CB 0.972 41.655 40.800 -0.195 0.000 1.149 167 D HN 0.626 nan 8.370 nan 0.000 0.488 168 S N 3.617 119.246 115.700 -0.119 0.000 2.399 168 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 168 S C 1.663 176.206 174.600 -0.095 0.000 1.022 168 S CA 0.976 59.117 58.200 -0.098 0.000 0.983 168 S CB 0.193 63.356 63.200 -0.062 0.000 0.803 168 S HN 0.541 nan 8.310 nan 0.000 0.480 169 K N 1.004 121.350 120.400 -0.090 0.000 2.076 169 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 169 K C 1.007 177.551 176.600 -0.094 0.000 1.051 169 K CA 1.484 57.723 56.287 -0.079 0.000 0.949 169 K CB -0.043 32.418 32.500 -0.066 0.000 0.726 169 K HN 0.446 nan 8.250 nan 0.000 0.443 170 D N -2.135 118.194 120.400 -0.118 0.000 2.538 170 D HA 0.091 4.731 4.640 -0.000 0.000 0.241 170 D C -0.192 176.003 176.300 -0.175 0.000 1.297 170 D CA -0.177 53.747 54.000 -0.127 0.000 0.804 170 D CB 0.581 41.322 40.800 -0.099 0.000 1.122 170 D HN -0.124 nan 8.370 nan 0.000 0.519 171 S N -0.663 114.908 115.700 -0.216 0.000 3.382 171 S HA -0.181 4.289 4.470 -0.000 0.000 0.293 171 S C 0.667 175.080 174.600 -0.311 0.000 1.262 171 S CA 1.175 59.203 58.200 -0.288 0.000 0.969 171 S CB -2.295 60.728 63.200 -0.294 0.000 1.136 171 S HN 0.875 nan 8.310 nan 0.000 0.635 172 T N -1.471 112.920 114.554 -0.272 0.000 2.852 172 T HA 0.743 5.093 4.350 -0.000 0.000 0.281 172 T C -0.257 174.137 174.700 -0.509 0.000 0.993 172 T CA -0.504 61.469 62.100 -0.212 0.000 0.933 172 T CB 0.839 69.642 68.868 -0.109 0.000 1.187 172 T HN 0.173 nan 8.240 nan 0.000 0.559 173 Y N -1.043 119.025 120.300 -0.386 0.000 2.536 173 Y HA 0.656 5.206 4.550 -0.000 0.000 0.347 173 Y C 0.298 175.706 175.900 -0.820 0.000 1.000 173 Y CA -0.837 56.940 58.100 -0.539 0.000 1.051 173 Y CB 2.744 40.848 38.460 -0.594 0.000 1.259 173 Y HN 0.764 nan 8.280 nan 0.000 0.468 174 S N 2.654 118.251 115.700 -0.172 0.000 2.570 174 S HA 0.745 5.215 4.470 -0.000 0.000 0.286 174 S C -1.324 173.459 174.600 0.306 0.000 1.099 174 S CA -0.873 57.356 58.200 0.048 0.000 0.913 174 S CB 1.943 65.175 63.200 0.053 0.000 1.085 174 S HN 0.657 nan 8.310 nan 0.000 0.480 175 M N 1.783 121.635 119.600 0.420 0.000 2.484 175 M HA 0.627 5.107 4.480 -0.000 0.000 0.289 175 M C -1.682 174.732 176.300 0.189 0.000 1.206 175 M CA -0.312 55.136 55.300 0.247 0.000 0.892 175 M CB 2.131 34.919 32.600 0.313 0.000 1.712 175 M HN 0.600 nan 8.290 nan 0.000 0.462 176 S N 1.805 117.519 115.700 0.022 0.000 2.532 176 S HA 0.691 5.161 4.470 -0.000 0.000 0.299 176 S C -1.554 172.987 174.600 -0.097 0.000 1.105 176 S CA -0.443 57.796 58.200 0.064 0.000 1.018 176 S CB 1.734 65.026 63.200 0.153 0.000 1.021 176 S HN 0.715 nan 8.310 nan 0.000 0.483 177 S N 3.208 118.893 115.700 -0.024 0.000 2.561 177 S HA 0.708 5.178 4.470 -0.000 0.000 0.303 177 S C -1.038 173.707 174.600 0.243 0.000 1.110 177 S CA -0.361 57.905 58.200 0.109 0.000 1.034 177 S CB 1.183 64.519 63.200 0.226 0.000 1.010 177 S HN 0.730 nan 8.310 nan 0.000 0.482 178 T N 4.911 119.516 114.554 0.086 0.000 2.824 178 T HA 0.486 4.835 4.350 -0.000 0.000 0.282 178 T C -1.126 173.384 174.700 -0.316 0.000 0.993 178 T CA -0.452 61.605 62.100 -0.071 0.000 0.967 178 T CB 1.217 70.020 68.868 -0.108 0.000 0.960 178 T HN 0.523 nan 8.240 nan 0.000 0.441 179 L N 3.792 124.628 121.223 -0.646 0.000 2.276 179 L HA 0.592 4.932 4.340 -0.000 0.000 0.286 179 L C -0.394 176.230 176.870 -0.410 0.000 1.024 179 L CA 0.101 54.479 54.840 -0.770 0.000 0.826 179 L CB 0.915 42.134 42.059 -1.399 0.000 1.211 179 L HN 0.579 nan 8.230 nan 0.000 0.422 180 T N 6.668 121.064 114.554 -0.264 0.000 2.758 180 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 180 T C -0.152 174.481 174.700 -0.111 0.000 0.981 180 T CA -0.249 61.749 62.100 -0.170 0.000 0.965 180 T CB 0.746 69.538 68.868 -0.127 0.000 0.927 180 T HN 0.484 nan 8.240 nan 0.000 0.448 181 L N 1.757 122.935 121.223 -0.075 0.000 2.250 181 L HA 0.694 5.033 4.340 -0.000 0.000 0.252 181 L C 0.831 177.704 176.870 0.005 0.000 1.054 181 L CA -1.370 53.469 54.840 -0.002 0.000 0.856 181 L CB 1.856 43.968 42.059 0.087 0.000 1.443 181 L HN 0.602 nan 8.230 nan 0.000 0.427 182 T N -3.516 111.064 114.554 0.043 0.000 2.847 182 T HA 0.200 4.550 4.350 -0.000 0.000 0.279 182 T C 0.742 175.489 174.700 0.078 0.000 0.984 182 T CA -0.605 61.517 62.100 0.037 0.000 0.988 182 T CB 1.577 70.469 68.868 0.039 0.000 1.040 182 T HN 0.700 nan 8.240 nan 0.000 0.528 183 K N 0.212 120.649 120.400 0.062 0.000 2.057 183 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 183 K C 1.385 178.073 176.600 0.147 0.000 1.049 183 K CA 1.852 58.202 56.287 0.105 0.000 0.931 183 K CB -0.372 32.166 32.500 0.063 0.000 0.714 183 K HN 0.594 nan 8.250 nan 0.000 0.440 184 D N 0.897 121.354 120.400 0.094 0.000 2.104 184 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 184 D C 1.795 178.150 176.300 0.091 0.000 0.994 184 D CA 1.300 55.344 54.000 0.074 0.000 0.830 184 D CB -0.116 40.711 40.800 0.045 0.000 0.959 184 D HN 0.394 nan 8.370 nan 0.000 0.452 185 E N -0.521 119.756 120.200 0.129 0.000 2.031 185 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 185 E C 2.056 178.833 176.600 0.293 0.000 0.994 185 E CA 0.710 57.222 56.400 0.186 0.000 0.800 185 E CB -0.264 29.551 29.700 0.191 0.000 0.752 185 E HN 0.324 nan 8.360 nan 0.000 0.447 186 Y N 2.148 122.555 120.300 0.179 0.000 2.151 186 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 186 Y C 1.688 177.731 175.900 0.239 0.000 1.166 186 Y CA 1.804 60.044 58.100 0.232 0.000 1.163 186 Y CB -0.020 38.477 38.460 0.061 0.000 0.974 186 Y HN 0.004 nan 8.280 nan 0.000 0.511 187 E N -0.440 119.796 120.200 0.060 0.000 2.482 187 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 187 E C 1.956 178.495 176.600 -0.101 0.000 1.047 187 E CA 0.140 56.503 56.400 -0.062 0.000 0.869 187 E CB -0.037 29.684 29.700 0.035 0.000 0.836 187 E HN 0.502 nan 8.360 nan 0.000 0.520 188 R N -0.048 120.368 120.500 -0.140 0.000 2.246 188 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 188 R C 0.155 176.115 176.300 -0.567 0.000 0.984 188 R CA 0.420 56.316 56.100 -0.340 0.000 1.015 188 R CB 0.281 30.325 30.300 -0.427 0.000 0.930 188 R HN 0.220 nan 8.270 nan 0.000 0.475 189 H N -2.201 116.835 119.070 -0.056 0.000 2.737 189 H HA 0.197 4.753 4.556 -0.000 0.000 0.358 189 H C 0.296 175.551 175.328 -0.122 0.000 1.187 189 H CA -0.734 55.241 56.048 -0.121 0.000 1.221 189 H CB 1.564 31.194 29.762 -0.220 0.000 1.799 189 H HN -0.194 nan 8.280 nan 0.000 0.568 190 N N -0.362 118.312 118.700 -0.043 0.000 2.684 190 N HA -0.016 4.724 4.740 -0.000 0.000 0.220 190 N C -0.406 175.055 175.510 -0.081 0.000 1.037 190 N CA 0.469 53.500 53.050 -0.031 0.000 0.975 190 N CB 0.512 38.981 38.487 -0.029 0.000 1.426 190 N HN 0.490 nan 8.380 nan 0.000 0.450 191 S N -0.276 115.278 115.700 -0.243 0.000 2.457 191 S HA 0.418 4.888 4.470 -0.000 0.000 0.289 191 S C -1.208 173.044 174.600 -0.581 0.000 1.163 191 S CA -0.631 57.395 58.200 -0.290 0.000 1.078 191 S CB 0.436 63.525 63.200 -0.185 0.000 0.987 191 S HN 0.212 nan 8.310 nan 0.000 0.482 192 Y N 1.282 121.315 120.300 -0.445 0.000 2.341 192 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 192 Y C 0.446 176.180 175.900 -0.276 0.000 0.965 192 Y CA -0.574 57.307 58.100 -0.365 0.000 1.108 192 Y CB 2.411 40.518 38.460 -0.588 0.000 1.180 192 Y HN 0.698 nan 8.280 nan 0.000 0.458 193 T N 2.469 117.039 114.554 0.028 0.000 2.861 193 T HA 0.322 4.672 4.350 -0.000 0.000 0.287 193 T C -1.345 173.252 174.700 -0.173 0.000 1.003 193 T CA -0.588 61.479 62.100 -0.055 0.000 0.977 193 T CB 1.232 70.049 68.868 -0.085 0.000 0.996 193 T HN 0.722 nan 8.240 nan 0.000 0.448 194 c N 3.827 122.204 118.600 -0.372 0.000 2.281 194 c HA 0.573 5.143 4.570 -0.000 0.000 0.323 194 c C -0.210 173.640 174.090 -0.400 0.000 1.270 194 c CA -0.420 55.471 56.329 -0.729 0.000 1.559 194 c CB -0.798 41.226 42.510 -0.809 0.000 2.239 194 c HN 0.922 nan 8.230 nan 0.000 0.488 195 E N 3.556 123.544 120.200 -0.353 0.000 2.158 195 E HA 0.617 4.967 4.350 -0.000 0.000 0.271 195 E C -0.693 175.796 176.600 -0.186 0.000 0.911 195 E CA -0.244 56.032 56.400 -0.207 0.000 0.767 195 E CB 1.897 31.514 29.700 -0.139 0.000 1.120 195 E HN 0.831 nan 8.360 nan 0.000 0.405 196 A N 2.871 125.604 122.820 -0.145 0.000 2.304 196 A HA 0.483 4.803 4.320 -0.000 0.000 0.314 196 A C -0.416 177.122 177.584 -0.076 0.000 1.187 196 A CA -0.582 51.379 52.037 -0.127 0.000 0.810 196 A CB 1.189 20.097 19.000 -0.153 0.000 1.183 196 A HN 0.471 nan 8.150 nan 0.000 0.487 197 T N 3.387 117.908 114.554 -0.055 0.000 2.758 197 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 197 T C -0.591 174.117 174.700 0.014 0.000 0.981 197 T CA -0.023 62.063 62.100 -0.023 0.000 0.965 197 T CB 0.236 69.086 68.868 -0.031 0.000 0.927 197 T HN 0.704 nan 8.240 nan 0.000 0.448 198 H N 1.784 120.803 119.070 -0.086 0.000 2.961 198 H HA 0.308 4.864 4.556 -0.000 0.000 0.371 198 H C 0.729 176.036 175.328 -0.036 0.000 1.190 198 H CA -0.693 55.305 56.048 -0.083 0.000 1.138 198 H CB 1.944 31.635 29.762 -0.119 0.000 1.816 198 H HN 0.588 nan 8.280 nan 0.000 0.551 199 K N 1.069 121.171 120.400 -0.497 0.000 2.228 199 K HA -0.139 4.180 4.320 -0.000 0.000 0.205 199 K C 1.154 177.746 176.600 -0.013 0.000 1.045 199 K CA 2.179 58.322 56.287 -0.240 0.000 0.931 199 K CB -0.016 32.297 32.500 -0.311 0.000 0.727 199 K HN 0.651 nan 8.250 nan 0.000 0.458 200 T N -1.561 113.109 114.554 0.194 0.000 3.051 200 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 200 T C 0.658 175.424 174.700 0.111 0.000 1.127 200 T CA 0.514 62.735 62.100 0.203 0.000 1.107 200 T CB -0.309 68.731 68.868 0.287 0.000 0.898 200 T HN 0.258 nan 8.240 nan 0.000 0.517 201 S N -0.197 115.552 115.700 0.081 0.000 2.542 201 S HA 0.425 4.895 4.470 -0.000 0.000 0.276 201 S C 0.598 175.210 174.600 0.021 0.000 1.148 201 S CA -0.290 57.936 58.200 0.044 0.000 0.886 201 S CB 1.471 64.696 63.200 0.041 0.000 1.109 201 S HN 0.225 nan 8.310 nan 0.000 0.458 202 T N -0.749 113.812 114.554 0.011 0.000 3.023 202 T HA 0.133 4.482 4.350 -0.000 0.000 0.266 202 T C 0.913 175.611 174.700 -0.003 0.000 1.093 202 T CA 0.779 62.879 62.100 0.000 0.000 1.129 202 T CB -0.652 68.215 68.868 -0.001 0.000 0.899 202 T HN 1.086 nan 8.240 nan 0.000 0.491 203 S N 2.964 118.664 115.700 -0.000 0.000 2.457 203 S HA 0.546 5.016 4.470 -0.000 0.000 0.289 203 S C -2.678 171.917 174.600 -0.009 0.000 1.163 203 S CA -1.699 56.498 58.200 -0.006 0.000 1.078 203 S CB 1.167 64.364 63.200 -0.005 0.000 0.987 203 S HN 0.201 nan 8.310 nan 0.000 0.482 204 P HA 0.241 nan 4.420 nan 0.000 0.271 204 P C -0.532 176.746 177.300 -0.035 0.000 1.218 204 P CA -0.426 62.656 63.100 -0.029 0.000 0.780 204 P CB 0.533 32.209 31.700 -0.041 0.000 0.901 205 I N 1.990 122.533 120.570 -0.044 0.000 2.416 205 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 205 I C 0.241 176.316 176.117 -0.070 0.000 1.051 205 I CA -0.500 60.770 61.300 -0.049 0.000 1.375 205 I CB 0.951 38.920 38.000 -0.052 0.000 1.407 205 I HN 0.023 nan 8.210 nan 0.000 0.516 206 V N 7.410 127.287 119.914 -0.061 0.000 2.409 206 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 206 V C -0.074 175.980 176.094 -0.066 0.000 1.020 206 V CA -0.791 61.464 62.300 -0.075 0.000 0.848 206 V CB 1.596 33.383 31.823 -0.060 0.000 0.990 206 V HN 0.547 nan 8.190 nan 0.000 0.430 207 K N 2.734 123.081 120.400 -0.088 0.000 2.345 207 K HA 0.814 5.134 4.320 -0.000 0.000 0.255 207 K C -0.540 176.034 176.600 -0.044 0.000 0.934 207 K CA -0.288 55.964 56.287 -0.059 0.000 0.801 207 K CB 2.158 34.617 32.500 -0.070 0.000 1.137 207 K HN 0.721 nan 8.250 nan 0.000 0.424 208 S N 2.060 117.767 115.700 0.012 0.000 2.656 208 S HA 0.841 5.310 4.470 -0.000 0.000 0.273 208 S C -1.921 172.770 174.600 0.151 0.000 1.168 208 S CA -0.743 57.468 58.200 0.019 0.000 0.817 208 S CB 0.793 63.965 63.200 -0.046 0.000 1.146 208 S HN 0.452 nan 8.310 nan 0.000 0.475 209 F N 0.379 120.388 119.950 0.098 0.000 2.703 209 F HA 0.695 5.222 4.527 -0.000 0.000 0.308 209 F C -1.414 174.477 175.800 0.152 0.000 1.126 209 F CA -0.937 57.123 58.000 0.100 0.000 0.959 209 F CB 0.791 39.846 39.000 0.093 0.000 1.297 209 F HN 0.437 nan 8.300 nan 0.000 0.441 210 N N 1.825 120.715 118.700 0.316 0.000 2.314 210 N HA 0.411 5.151 4.740 -0.000 0.000 0.304 210 N C 0.206 175.916 175.510 0.334 0.000 1.073 210 N CA -0.786 52.392 53.050 0.212 0.000 0.822 210 N CB 2.664 41.213 38.487 0.103 0.000 1.280 210 N HN 0.744 nan 8.380 nan 0.000 0.489 211 R N 0.619 121.286 120.500 0.279 0.000 2.189 211 R HA -0.075 4.265 4.340 -0.000 0.000 0.218 211 R C 0.858 177.234 176.300 0.126 0.000 1.074 211 R CA 0.975 57.209 56.100 0.224 0.000 0.991 211 R CB -0.101 30.271 30.300 0.120 0.000 0.883 211 R HN 0.599 nan 8.270 nan 0.000 0.457 212 N N 0.717 119.473 118.700 0.094 0.000 2.461 212 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 212 N C -0.136 175.412 175.510 0.063 0.000 1.134 212 N CA 0.294 53.380 53.050 0.060 0.000 0.878 212 N CB 0.284 38.793 38.487 0.037 0.000 0.972 212 N HN 0.217 nan 8.380 nan 0.000 0.456 213 E N -0.315 119.938 120.200 0.088 0.000 2.356 213 E HA 0.391 4.741 4.350 -0.000 0.000 0.275 213 E C -0.516 176.133 176.600 0.083 0.000 0.904 213 E CA -0.858 55.587 56.400 0.076 0.000 0.757 213 E CB 1.653 31.395 29.700 0.071 0.000 1.232 213 E HN 0.302 nan 8.360 nan 0.000 0.442 214 C N 0.000 119.334 119.300 0.056 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.767 27.740 0.044 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568