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 1qun_1_D DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.774 175.800 -0.044 0.000 0.967 1 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 1 F CB 0.000 39.011 39.000 0.018 0.000 1.145 2 A N 2.982 125.226 122.820 -0.959 0.000 2.599 2 A HA 0.917 5.237 4.320 -0.000 0.000 0.290 2 A C -1.699 175.337 177.584 -0.914 0.000 1.101 2 A CA -0.564 51.113 52.037 -0.599 0.000 0.674 2 A CB 1.472 20.288 19.000 -0.306 0.000 1.277 2 A HN 1.129 nan 8.150 nan 0.000 0.419 3 c N -0.030 118.352 118.600 -0.363 0.000 3.288 3 c HA 0.890 5.460 4.570 -0.000 0.000 0.318 3 c C -0.664 173.495 174.090 0.116 0.000 1.356 3 c CA -0.733 55.479 56.329 -0.195 0.000 1.359 3 c CB 2.138 44.622 42.510 -0.043 0.000 1.688 3 c HN 1.182 nan 8.230 nan 0.000 0.467 4 K N -0.295 120.203 120.400 0.162 0.000 2.499 4 K HA 0.756 5.076 4.320 -0.000 0.000 0.277 4 K C -1.360 175.368 176.600 0.214 0.000 1.025 4 K CA -0.263 56.153 56.287 0.214 0.000 0.900 4 K CB 1.634 34.211 32.500 0.129 0.000 1.494 4 K HN 0.532 nan 8.250 nan 0.000 0.442 5 T N 0.092 114.771 114.554 0.207 0.000 2.925 5 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 5 T C 1.100 175.919 174.700 0.199 0.000 1.021 5 T CA 0.050 62.257 62.100 0.177 0.000 1.042 5 T CB 1.482 70.460 68.868 0.184 0.000 1.037 5 T HN 0.654 nan 8.240 nan 0.000 0.481 6 A N 2.563 125.537 122.820 0.257 0.000 2.084 6 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 6 A C 1.751 179.395 177.584 0.101 0.000 1.161 6 A CA 1.456 53.597 52.037 0.174 0.000 0.653 6 A CB -0.412 18.725 19.000 0.228 0.000 0.802 6 A HN 0.716 nan 8.150 nan 0.000 0.457 7 N N -0.217 118.553 118.700 0.116 0.000 2.421 7 N HA 0.167 4.907 4.740 -0.000 0.000 0.201 7 N C 1.086 176.649 175.510 0.088 0.000 1.198 7 N CA 0.883 53.997 53.050 0.106 0.000 0.838 7 N CB -0.250 38.330 38.487 0.154 0.000 1.011 7 N HN 0.596 nan 8.380 nan 0.000 0.463 8 G N 0.257 109.101 108.800 0.074 0.000 2.258 8 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.274 8 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.274 8 G C -0.045 174.898 174.900 0.072 0.000 1.021 8 G CA 0.726 45.860 45.100 0.057 0.000 0.798 8 G HN 0.314 nan 8.290 nan 0.000 0.507 9 T N 0.843 115.459 114.554 0.102 0.000 2.733 9 T HA 0.677 5.027 4.350 -0.000 0.000 0.294 9 T C 0.577 175.359 174.700 0.137 0.000 0.956 9 T CA 0.403 62.567 62.100 0.106 0.000 0.987 9 T CB 1.648 70.589 68.868 0.122 0.000 0.920 9 T HN 1.122 nan 8.240 nan 0.000 0.470 10 A N 3.783 126.661 122.820 0.097 0.000 2.281 10 A HA 0.879 5.199 4.320 -0.000 0.000 0.329 10 A C -0.373 177.239 177.584 0.047 0.000 1.122 10 A CA -0.838 51.256 52.037 0.094 0.000 0.850 10 A CB 0.596 19.627 19.000 0.051 0.000 1.207 10 A HN 0.860 nan 8.150 nan 0.000 0.495 11 I N 2.210 122.814 120.570 0.057 0.000 2.497 11 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 11 I C -2.349 173.790 176.117 0.036 0.000 1.060 11 I CA -1.791 59.490 61.300 -0.032 0.000 1.071 11 I CB 2.359 40.297 38.000 -0.103 0.000 1.216 11 I HN 0.526 nan 8.210 nan 0.000 0.442 12 P HA 0.326 nan 4.420 nan 0.000 0.279 12 P C 1.208 178.462 177.300 -0.076 0.000 1.282 12 P CA -0.315 62.751 63.100 -0.056 0.000 0.788 12 P CB 1.632 33.279 31.700 -0.088 0.000 1.139 13 I N 0.134 120.675 120.570 -0.048 0.000 2.091 13 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 13 I C 2.378 178.296 176.117 -0.331 0.000 1.046 13 I CA 2.570 63.843 61.300 -0.045 0.000 1.306 13 I CB -1.200 36.802 38.000 0.002 0.000 1.018 13 I HN 0.516 nan 8.210 nan 0.000 0.404 14 G N -0.113 108.391 108.800 -0.493 0.000 2.807 14 G HA2 0.328 4.288 3.960 -0.000 0.000 0.207 14 G HA3 0.328 4.288 3.960 -0.000 0.000 0.207 14 G C 0.732 174.966 174.900 -1.109 0.000 1.151 14 G CA 0.542 45.015 45.100 -1.045 0.000 0.800 14 G HN 0.803 nan 8.290 nan 0.000 0.523 15 G N -2.069 106.077 108.800 -1.091 0.000 2.685 15 G HA2 0.470 4.430 3.960 -0.000 0.000 0.387 15 G HA3 0.470 4.430 3.960 -0.000 0.000 0.387 15 G C 0.307 174.619 174.900 -0.979 0.000 1.324 15 G CA 0.002 44.143 45.100 -1.599 0.000 0.878 15 G HN 2.059 nan 8.290 nan 0.000 0.527 16 G N -1.883 106.463 108.800 -0.756 0.000 2.260 16 G HA2 0.631 4.591 3.960 -0.000 0.000 0.250 16 G HA3 0.631 4.591 3.960 -0.000 0.000 0.250 16 G C -0.047 174.586 174.900 -0.445 0.000 1.340 16 G CA 1.080 45.895 45.100 -0.475 0.000 1.056 16 G HN 2.921 nan 8.290 nan 0.000 0.471 17 S N -0.872 114.616 115.700 -0.353 0.000 2.627 17 S HA 1.064 5.534 4.470 -0.000 0.000 0.283 17 S C -0.354 174.065 174.600 -0.302 0.000 1.127 17 S CA 0.686 58.676 58.200 -0.350 0.000 0.863 17 S CB 1.752 64.825 63.200 -0.212 0.000 1.121 17 S HN 2.695 nan 8.310 nan 0.000 0.479 18 A N 1.387 124.047 122.820 -0.267 0.000 2.601 18 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 18 A C -1.731 175.886 177.584 0.055 0.000 1.075 18 A CA -0.944 51.047 52.037 -0.076 0.000 0.671 18 A CB 0.870 19.863 19.000 -0.012 0.000 1.277 18 A HN 0.719 nan 8.150 nan 0.000 0.417 19 N N -0.257 118.462 118.700 0.033 0.000 2.473 19 N HA 0.610 5.350 4.740 -0.000 0.000 0.291 19 N C -0.982 174.388 175.510 -0.233 0.000 1.083 19 N CA -0.179 52.825 53.050 -0.075 0.000 0.951 19 N CB 1.718 40.056 38.487 -0.248 0.000 1.164 19 N HN 0.437 nan 8.380 nan 0.000 0.480 20 V N 2.678 122.459 119.914 -0.221 0.000 2.540 20 V HA 0.358 4.478 4.120 -0.000 0.000 0.302 20 V C -1.045 174.841 176.094 -0.346 0.000 1.035 20 V CA -0.764 61.379 62.300 -0.262 0.000 0.873 20 V CB 0.915 32.725 31.823 -0.021 0.000 0.992 20 V HN 0.512 nan 8.190 nan 0.000 0.428 21 Y N 3.977 124.364 120.300 0.146 0.000 2.504 21 Y HA 0.577 5.127 4.550 -0.000 0.000 0.339 21 Y C 0.291 176.239 175.900 0.080 0.000 0.974 21 Y CA -1.023 57.149 58.100 0.120 0.000 1.232 21 Y CB 1.542 40.047 38.460 0.075 0.000 1.108 21 Y HN 0.546 nan 8.280 nan 0.000 0.509 22 V N 0.180 120.203 119.914 0.181 0.000 2.547 22 V HA 0.534 4.654 4.120 -0.000 0.000 0.299 22 V C -0.511 175.634 176.094 0.085 0.000 1.040 22 V CA -1.032 61.327 62.300 0.097 0.000 0.913 22 V CB 1.778 33.621 31.823 0.033 0.000 0.992 22 V HN 0.610 nan 8.190 nan 0.000 0.449 23 N N 4.374 123.108 118.700 0.057 0.000 2.422 23 N HA 0.578 5.318 4.740 -0.000 0.000 0.266 23 N C -0.650 174.872 175.510 0.021 0.000 1.007 23 N CA -0.167 52.910 53.050 0.045 0.000 0.941 23 N CB 1.710 40.222 38.487 0.040 0.000 1.115 23 N HN 0.711 nan 8.380 nan 0.000 0.492 24 L N 0.771 122.006 121.223 0.019 0.000 2.365 24 L HA 0.596 4.936 4.340 -0.000 0.000 0.267 24 L C 0.847 177.720 176.870 0.004 0.000 1.033 24 L CA -1.313 53.525 54.840 -0.003 0.000 0.802 24 L CB 0.755 42.809 42.059 -0.008 0.000 1.267 24 L HN 0.383 nan 8.230 nan 0.000 0.457 25 A N 1.610 124.428 122.820 -0.003 0.000 2.566 25 A HA 0.166 4.486 4.320 -0.000 0.000 0.245 25 A C -1.633 175.970 177.584 0.031 0.000 1.056 25 A CA -0.707 51.338 52.037 0.013 0.000 0.757 25 A CB -0.421 18.589 19.000 0.016 0.000 0.979 25 A HN 0.574 nan 8.150 nan 0.000 0.508 26 P HA 0.029 nan 4.420 nan 0.000 0.225 26 P C -0.048 177.281 177.300 0.048 0.000 1.156 26 P CA 0.806 63.930 63.100 0.040 0.000 0.787 26 P CB 0.131 31.849 31.700 0.031 0.000 0.802 27 V N 0.628 120.570 119.914 0.047 0.000 2.482 27 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 27 V C -0.479 175.648 176.094 0.055 0.000 1.026 27 V CA -0.690 61.638 62.300 0.048 0.000 0.856 27 V CB 2.757 34.599 31.823 0.031 0.000 1.001 27 V HN -0.322 nan 8.190 nan 0.000 0.424 28 V N 4.663 124.621 119.914 0.072 0.000 2.482 28 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 28 V C -0.107 176.015 176.094 0.046 0.000 1.026 28 V CA -0.934 61.415 62.300 0.081 0.000 0.856 28 V CB 2.005 33.924 31.823 0.160 0.000 1.001 28 V HN 0.811 nan 8.190 nan 0.000 0.424 29 N N 2.313 121.029 118.700 0.026 0.000 2.508 29 N HA 0.189 4.929 4.740 -0.000 0.000 0.264 29 N C 1.390 176.894 175.510 -0.011 0.000 1.216 29 N CA -0.177 52.873 53.050 -0.000 0.000 0.943 29 N CB 2.022 40.507 38.487 -0.003 0.000 1.113 29 N HN 0.378 nan 8.380 nan 0.000 0.447 30 V N 1.800 121.692 119.914 -0.037 0.000 2.277 30 V HA -0.280 3.840 4.120 -0.000 0.000 0.253 30 V C 2.136 178.216 176.094 -0.023 0.000 1.067 30 V CA 2.484 64.753 62.300 -0.051 0.000 1.047 30 V CB -0.964 30.829 31.823 -0.050 0.000 0.649 30 V HN 0.905 nan 8.190 nan 0.000 0.447 31 G N -1.002 107.792 108.800 -0.009 0.000 2.572 31 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.216 31 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.216 31 G C 0.691 175.607 174.900 0.028 0.000 1.133 31 G CA -0.069 45.035 45.100 0.006 0.000 0.791 31 G HN 0.605 nan 8.290 nan 0.000 0.538 32 Q N -0.049 119.774 119.800 0.038 0.000 2.249 32 Q HA 0.276 4.616 4.340 -0.000 0.000 0.226 32 Q C -0.721 175.337 176.000 0.097 0.000 0.983 32 Q CA -0.377 55.461 55.803 0.059 0.000 0.930 32 Q CB 0.862 29.630 28.738 0.050 0.000 1.193 32 Q HN 0.207 nan 8.270 nan 0.000 0.508 33 N N 0.608 119.369 118.700 0.102 0.000 2.438 33 N HA 0.295 5.035 4.740 -0.000 0.000 0.282 33 N C -1.325 174.237 175.510 0.086 0.000 1.037 33 N CA -0.500 52.626 53.050 0.126 0.000 0.942 33 N CB 0.900 39.485 38.487 0.162 0.000 1.136 33 N HN 0.268 nan 8.380 nan 0.000 0.481 34 L N 4.144 125.417 121.223 0.083 0.000 2.259 34 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 34 L C -1.093 175.695 176.870 -0.137 0.000 1.051 34 L CA -0.445 54.394 54.840 -0.001 0.000 0.824 34 L CB 0.738 42.797 42.059 -0.001 0.000 1.206 34 L HN 0.194 nan 8.230 nan 0.000 0.429 35 V N 6.076 125.875 119.914 -0.192 0.000 2.383 35 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 35 V C -0.064 175.833 176.094 -0.328 0.000 1.036 35 V CA -0.584 61.478 62.300 -0.397 0.000 0.889 35 V CB 1.443 33.044 31.823 -0.369 0.000 0.985 35 V HN 0.512 nan 8.190 nan 0.000 0.459 36 V N 3.739 123.435 119.914 -0.363 0.000 2.275 36 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 36 V C -0.145 175.787 176.094 -0.271 0.000 1.028 36 V CA -0.545 61.601 62.300 -0.256 0.000 0.810 36 V CB 1.314 32.997 31.823 -0.234 0.000 1.043 36 V HN 0.839 nan 8.190 nan 0.000 0.453 37 D N 4.164 124.431 120.400 -0.222 0.000 2.374 37 D HA 0.266 4.906 4.640 -0.000 0.000 0.240 37 D C 0.669 176.864 176.300 -0.176 0.000 1.229 37 D CA -0.022 53.856 54.000 -0.202 0.000 0.895 37 D CB 1.308 42.018 40.800 -0.150 0.000 1.046 37 D HN 0.438 nan 8.370 nan 0.000 0.498 38 L N 2.432 123.535 121.223 -0.201 0.000 2.591 38 L HA 0.002 4.342 4.340 -0.000 0.000 0.228 38 L C 2.182 178.913 176.870 -0.232 0.000 1.133 38 L CA 0.175 54.901 54.840 -0.190 0.000 0.880 38 L CB -0.040 41.921 42.059 -0.164 0.000 1.033 38 L HN 0.322 nan 8.230 nan 0.000 0.450 39 S N -2.883 112.675 115.700 -0.236 0.000 2.607 39 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 39 S C 1.615 175.999 174.600 -0.360 0.000 0.969 39 S CA 0.835 58.866 58.200 -0.282 0.000 0.927 39 S CB -0.208 62.876 63.200 -0.194 0.000 0.772 39 S HN 0.270 nan 8.310 nan 0.000 0.533 40 T N 1.624 116.033 114.554 -0.241 0.000 3.069 40 T HA 0.229 4.579 4.350 -0.000 0.000 0.252 40 T C 1.290 175.984 174.700 -0.010 0.000 1.053 40 T CA 0.059 62.115 62.100 -0.073 0.000 0.964 40 T CB 0.062 68.920 68.868 -0.017 0.000 1.005 40 T HN 0.629 nan 8.240 nan 0.000 0.532 41 Q N -0.353 119.331 119.800 -0.194 0.000 2.210 41 Q HA 0.340 4.680 4.340 -0.000 0.000 0.252 41 Q C 0.182 176.085 176.000 -0.162 0.000 0.811 41 Q CA 0.073 55.871 55.803 -0.008 0.000 0.953 41 Q CB 1.341 30.078 28.738 -0.001 0.000 1.136 41 Q HN 0.404 nan 8.270 nan 0.000 0.491 42 I N 1.456 121.708 120.570 -0.531 0.000 2.389 42 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 42 I C -1.192 174.571 176.117 -0.590 0.000 0.999 42 I CA -0.735 60.235 61.300 -0.550 0.000 1.129 42 I CB 0.998 38.568 38.000 -0.716 0.000 1.288 42 I HN -0.145 nan 8.210 nan 0.000 0.444 43 F N 4.614 124.466 119.950 -0.163 0.000 2.540 43 F HA 0.604 5.131 4.527 -0.000 0.000 0.317 43 F C -0.017 175.714 175.800 -0.116 0.000 1.104 43 F CA -0.515 57.457 58.000 -0.047 0.000 0.913 43 F CB 1.824 40.819 39.000 -0.007 0.000 1.170 43 F HN 0.367 nan 8.300 nan 0.000 0.450 44 c N 1.610 120.263 118.600 0.088 0.000 3.044 44 c HA 0.735 5.305 4.570 -0.000 0.000 0.315 44 c C -0.807 173.232 174.090 -0.084 0.000 1.320 44 c CA -0.741 55.418 56.329 -0.283 0.000 1.582 44 c CB 2.206 44.284 42.510 -0.720 0.000 2.039 44 c HN 0.960 nan 8.230 nan 0.000 0.466 45 H N 0.413 119.265 119.070 -0.365 0.000 3.016 45 H HA 0.531 5.087 4.556 -0.000 0.000 0.362 45 H C -1.653 173.562 175.328 -0.188 0.000 1.233 45 H CA -0.385 55.590 56.048 -0.121 0.000 1.124 45 H CB 1.479 31.194 29.762 -0.079 0.000 1.850 45 H HN 0.635 nan 8.280 nan 0.000 0.549 46 N N 0.911 119.778 118.700 0.279 0.000 2.430 46 N HA 0.059 4.799 4.740 -0.000 0.000 0.292 46 N C -0.211 175.433 175.510 0.223 0.000 1.051 46 N CA -0.212 53.016 53.050 0.297 0.000 0.917 46 N CB 1.433 40.117 38.487 0.328 0.000 1.164 46 N HN 0.610 nan 8.380 nan 0.000 0.484 47 D N 1.716 122.195 120.400 0.131 0.000 2.305 47 D HA -0.021 4.619 4.640 -0.000 0.000 0.206 47 D C -0.353 175.602 176.300 -0.575 0.000 0.974 47 D CA 1.162 55.066 54.000 -0.160 0.000 0.871 47 D CB 0.331 41.006 40.800 -0.208 0.000 0.947 47 D HN 0.590 nan 8.370 nan 0.000 0.516 48 Y N -0.403 119.939 120.300 0.069 0.000 2.512 48 Y HA 0.192 4.742 4.550 -0.000 0.000 0.326 48 Y C -1.813 174.095 175.900 0.014 0.000 1.008 48 Y CA -1.314 56.797 58.100 0.017 0.000 1.139 48 Y CB 1.631 40.072 38.460 -0.032 0.000 1.137 48 Y HN -0.102 nan 8.280 nan 0.000 0.630 49 P HA -0.128 nan 4.420 nan 0.000 0.221 49 P C 0.508 177.853 177.300 0.076 0.000 1.150 49 P CA 1.335 64.490 63.100 0.092 0.000 0.800 49 P CB 0.493 32.237 31.700 0.074 0.000 0.787 50 E N -0.208 120.039 120.200 0.079 0.000 2.401 50 E HA -0.083 4.267 4.350 -0.000 0.000 0.199 50 E C 1.474 178.107 176.600 0.056 0.000 1.023 50 E CA 1.708 58.145 56.400 0.062 0.000 0.859 50 E CB -0.965 28.771 29.700 0.059 0.000 0.780 50 E HN 0.445 nan 8.360 nan 0.000 0.523 51 T N -2.213 112.374 114.554 0.056 0.000 3.115 51 T HA 0.270 4.620 4.350 -0.000 0.000 0.256 51 T C 0.720 175.435 174.700 0.024 0.000 0.970 51 T CA -0.359 61.757 62.100 0.027 0.000 1.010 51 T CB 0.379 69.227 68.868 -0.032 0.000 1.151 51 T HN -0.093 nan 8.240 nan 0.000 0.479 52 I N 2.528 123.106 120.570 0.013 0.000 2.488 52 I HA 0.495 4.665 4.170 -0.000 0.000 0.299 52 I C -0.466 175.658 176.117 0.012 0.000 0.984 52 I CA -0.391 60.914 61.300 0.008 0.000 1.250 52 I CB 1.329 39.324 38.000 -0.010 0.000 1.389 52 I HN 0.066 nan 8.210 nan 0.000 0.488 53 T N 3.895 118.418 114.554 -0.052 0.000 2.807 53 T HA 0.312 4.662 4.350 -0.000 0.000 0.279 53 T C -0.510 173.984 174.700 -0.344 0.000 0.993 53 T CA -0.510 61.498 62.100 -0.155 0.000 0.970 53 T CB 1.395 70.157 68.868 -0.177 0.000 0.950 53 T HN 0.393 nan 8.240 nan 0.000 0.441 54 D N 1.759 122.008 120.400 -0.252 0.000 2.175 54 D HA 0.338 4.978 4.640 -0.000 0.000 0.248 54 D C -0.790 175.297 176.300 -0.354 0.000 1.047 54 D CA -0.082 53.741 54.000 -0.296 0.000 0.883 54 D CB 1.169 41.923 40.800 -0.076 0.000 1.180 54 D HN 0.509 nan 8.370 nan 0.000 0.438 55 Y N 0.282 120.568 120.300 -0.024 0.000 2.328 55 Y HA 0.459 5.009 4.550 -0.000 0.000 0.333 55 Y C -0.124 175.767 175.900 -0.014 0.000 0.958 55 Y CA -0.966 57.150 58.100 0.027 0.000 1.167 55 Y CB 1.758 40.235 38.460 0.028 0.000 1.151 55 Y HN -0.048 nan 8.280 nan 0.000 0.470 56 V N 3.132 123.222 119.914 0.294 0.000 2.588 56 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 56 V C -0.213 176.126 176.094 0.408 0.000 1.042 56 V CA -0.498 61.950 62.300 0.245 0.000 0.877 56 V CB 2.190 34.152 31.823 0.232 0.000 0.996 56 V HN 0.796 nan 8.190 nan 0.000 0.425 57 T N 4.241 118.975 114.554 0.301 0.000 2.916 57 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 57 T C -0.993 173.792 174.700 0.142 0.000 1.055 57 T CA -0.429 61.790 62.100 0.198 0.000 1.009 57 T CB 1.632 70.568 68.868 0.113 0.000 1.118 57 T HN 0.443 nan 8.240 nan 0.000 0.497 58 L N 3.633 124.682 121.223 -0.290 0.000 2.302 58 L HA 0.379 4.719 4.340 -0.000 0.000 0.285 58 L C 1.377 178.210 176.870 -0.061 0.000 1.090 58 L CA -0.066 54.634 54.840 -0.233 0.000 0.866 58 L CB 0.588 42.244 42.059 -0.672 0.000 1.244 58 L HN 0.733 nan 8.230 nan 0.000 0.435 59 Q N 3.963 123.815 119.800 0.086 0.000 2.079 59 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 59 Q C 0.439 176.459 176.000 0.033 0.000 0.974 59 Q CA 1.520 57.352 55.803 0.048 0.000 0.840 59 Q CB 0.233 29.017 28.738 0.075 0.000 0.898 59 Q HN 0.666 nan 8.270 nan 0.000 0.430 60 R N -1.710 118.839 120.500 0.082 0.000 2.663 60 R HA 0.606 4.946 4.340 -0.000 0.000 0.267 60 R C -1.627 174.768 176.300 0.159 0.000 1.038 60 R CA -0.053 56.096 56.100 0.081 0.000 0.886 60 R CB 1.658 32.000 30.300 0.071 0.000 1.249 60 R HN 0.193 nan 8.270 nan 0.000 0.463 61 G N 0.962 109.873 108.800 0.185 0.000 2.617 61 G HA2 0.582 4.542 3.960 -0.000 0.000 0.306 61 G HA3 0.582 4.542 3.960 -0.000 0.000 0.306 61 G C -1.423 173.552 174.900 0.124 0.000 1.360 61 G CA -0.448 44.871 45.100 0.366 0.000 0.983 61 G HN 0.452 nan 8.290 nan 0.000 0.496 62 S N -0.612 115.135 115.700 0.078 0.000 2.542 62 S HA 0.841 5.311 4.470 -0.000 0.000 0.293 62 S C -0.091 174.431 174.600 -0.129 0.000 1.089 62 S CA -0.433 57.650 58.200 -0.195 0.000 0.961 62 S CB 1.943 65.095 63.200 -0.081 0.000 1.062 62 S HN 1.230 nan 8.310 nan 0.000 0.483 63 A N 1.905 124.448 122.820 -0.462 0.000 2.337 63 A HA 0.878 5.198 4.320 -0.000 0.000 0.329 63 A C -1.653 175.661 177.584 -0.450 0.000 1.146 63 A CA -0.462 51.450 52.037 -0.209 0.000 0.800 63 A CB 0.578 19.418 19.000 -0.266 0.000 1.220 63 A HN 0.739 nan 8.150 nan 0.000 0.472 64 Y N 0.229 120.539 120.300 0.017 0.000 2.605 64 Y HA 0.580 5.130 4.550 -0.000 0.000 0.343 64 Y C 1.296 177.209 175.900 0.021 0.000 1.036 64 Y CA 0.252 58.354 58.100 0.002 0.000 1.065 64 Y CB 1.676 40.123 38.460 -0.023 0.000 1.288 64 Y HN 1.381 nan 8.280 nan 0.000 0.481 65 G N 0.990 109.904 108.800 0.190 0.000 2.672 65 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.324 65 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.324 65 G C 1.366 176.340 174.900 0.123 0.000 1.286 65 G CA 0.731 45.911 45.100 0.135 0.000 1.004 65 G HN 1.395 nan 8.290 nan 0.000 0.548 66 G N -1.011 107.873 108.800 0.141 0.000 2.470 66 G HA2 0.109 4.069 3.960 -0.000 0.000 0.220 66 G HA3 0.109 4.069 3.960 -0.000 0.000 0.220 66 G C 1.757 176.827 174.900 0.283 0.000 1.121 66 G CA 1.931 47.145 45.100 0.191 0.000 0.766 66 G HN 1.094 nan 8.290 nan 0.000 0.553 67 V N 0.169 120.199 119.914 0.194 0.000 2.667 67 V HA -0.036 4.084 4.120 -0.000 0.000 0.252 67 V C 2.507 178.723 176.094 0.204 0.000 1.065 67 V CA 1.307 63.716 62.300 0.182 0.000 1.083 67 V CB 0.028 31.883 31.823 0.053 0.000 0.692 67 V HN 0.362 nan 8.190 nan 0.000 0.468 68 L N 0.405 121.694 121.223 0.111 0.000 2.202 68 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 68 L C 2.499 179.401 176.870 0.052 0.000 1.083 68 L CA 2.137 56.991 54.840 0.025 0.000 0.790 68 L CB -0.265 41.760 42.059 -0.055 0.000 0.942 68 L HN 0.412 nan 8.230 nan 0.000 0.452 69 S N -1.630 114.120 115.700 0.084 0.000 2.456 69 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 69 S C 1.320 175.958 174.600 0.063 0.000 1.035 69 S CA 0.445 58.681 58.200 0.060 0.000 0.940 69 S CB -0.275 62.957 63.200 0.053 0.000 0.799 69 S HN 0.505 nan 8.310 nan 0.000 0.508 70 N N 0.033 118.804 118.700 0.118 0.000 2.184 70 N HA 0.408 5.148 4.740 -0.000 0.000 0.206 70 N C -1.226 174.163 175.510 -0.203 0.000 1.151 70 N CA 0.049 53.072 53.050 -0.045 0.000 0.878 70 N CB 0.540 38.941 38.487 -0.144 0.000 1.014 70 N HN 0.371 nan 8.380 nan 0.000 0.512 71 F N -0.198 119.776 119.950 0.040 0.000 2.613 71 F HA 0.469 4.996 4.527 -0.000 0.000 0.314 71 F C 0.353 176.189 175.800 0.060 0.000 1.075 71 F CA -0.962 57.071 58.000 0.055 0.000 0.945 71 F CB 1.924 40.969 39.000 0.075 0.000 1.310 71 F HN -0.275 nan 8.300 nan 0.000 0.467 72 S N 0.610 116.482 115.700 0.286 0.000 2.632 72 S HA 1.004 5.474 4.470 -0.000 0.000 0.289 72 S C -0.614 174.127 174.600 0.234 0.000 1.115 72 S CA 0.077 58.394 58.200 0.195 0.000 0.889 72 S CB 2.120 65.388 63.200 0.113 0.000 1.116 72 S HN 1.558 nan 8.310 nan 0.000 0.486 73 G N 0.583 109.510 108.800 0.211 0.000 2.343 73 G HA2 0.453 4.412 3.960 -0.000 0.000 0.289 73 G HA3 0.453 4.412 3.960 -0.000 0.000 0.289 73 G C -0.671 174.376 174.900 0.244 0.000 1.295 73 G CA 0.013 45.244 45.100 0.217 0.000 0.869 73 G HN 1.659 nan 8.290 nan 0.000 0.522 74 T N -2.972 111.714 114.554 0.221 0.000 2.907 74 T HA 0.791 5.141 4.350 -0.000 0.000 0.290 74 T C -1.054 173.752 174.700 0.177 0.000 1.066 74 T CA -0.516 61.708 62.100 0.206 0.000 1.012 74 T CB 1.934 70.861 68.868 0.098 0.000 1.184 74 T HN 1.807 nan 8.240 nan 0.000 0.522 75 V N 0.805 120.826 119.914 0.178 0.000 2.448 75 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 75 V C -0.566 175.637 176.094 0.182 0.000 1.025 75 V CA -0.900 61.463 62.300 0.104 0.000 0.859 75 V CB 1.385 33.222 31.823 0.023 0.000 0.988 75 V HN 1.024 nan 8.190 nan 0.000 0.431 76 K N 5.782 126.284 120.400 0.170 0.000 2.240 76 K HA 0.365 4.684 4.320 -0.000 0.000 0.271 76 K C -1.908 174.799 176.600 0.177 0.000 1.018 76 K CA -0.592 55.776 56.287 0.135 0.000 0.874 76 K CB 0.968 33.523 32.500 0.091 0.000 1.098 76 K HN 0.722 nan 8.250 nan 0.000 0.458 77 Y N 3.432 123.786 120.300 0.090 0.000 2.338 77 Y HA 0.147 4.697 4.550 -0.000 0.000 0.328 77 Y C -0.133 175.791 175.900 0.040 0.000 0.965 77 Y CA -0.597 57.508 58.100 0.009 0.000 1.208 77 Y CB 1.232 39.716 38.460 0.040 0.000 1.132 77 Y HN 0.828 nan 8.280 nan 0.000 0.469 78 S N 4.415 119.850 115.700 -0.441 0.000 3.550 78 S HA -0.181 4.289 4.470 -0.000 0.000 0.372 78 S C 1.175 175.678 174.600 -0.162 0.000 0.966 78 S CA 1.853 59.819 58.200 -0.388 0.000 1.229 78 S CB -1.571 61.212 63.200 -0.694 0.000 0.917 78 S HN 2.250 nan 8.310 nan 0.000 0.496 79 G N -0.689 108.052 108.800 -0.098 0.000 2.253 79 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 79 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 79 G C 0.087 174.942 174.900 -0.074 0.000 0.998 79 G CA 0.378 45.432 45.100 -0.077 0.000 0.621 79 G HN 1.521 nan 8.290 nan 0.000 0.524 80 S N -0.092 115.585 115.700 -0.038 0.000 2.532 80 S HA 0.756 5.226 4.470 -0.000 0.000 0.301 80 S C -0.169 174.275 174.600 -0.260 0.000 1.083 80 S CA -0.227 57.875 58.200 -0.163 0.000 1.025 80 S CB 2.036 65.153 63.200 -0.139 0.000 1.056 80 S HN 0.476 nan 8.310 nan 0.000 0.494 81 S N 1.707 117.120 115.700 -0.478 0.000 2.437 81 S HA 0.641 5.111 4.470 -0.000 0.000 0.305 81 S C -1.311 172.884 174.600 -0.675 0.000 1.109 81 S CA -0.493 57.475 58.200 -0.388 0.000 1.099 81 S CB 0.223 63.264 63.200 -0.265 0.000 1.004 81 S HN 0.567 nan 8.310 nan 0.000 0.475 82 Y N 1.515 121.839 120.300 0.040 0.000 2.630 82 Y HA 0.520 5.070 4.550 -0.000 0.000 0.337 82 Y C -2.458 173.490 175.900 0.080 0.000 1.051 82 Y CA -2.749 55.383 58.100 0.053 0.000 1.121 82 Y CB 0.433 38.931 38.460 0.063 0.000 1.299 82 Y HN 0.402 nan 8.280 nan 0.000 0.498 83 P HA 0.072 nan 4.420 nan 0.000 0.271 83 P C -1.224 176.231 177.300 0.259 0.000 1.218 83 P CA 0.226 63.434 63.100 0.180 0.000 0.780 83 P CB 0.429 32.199 31.700 0.116 0.000 0.901 84 F N 3.596 123.589 119.950 0.071 0.000 2.529 84 F HA 0.517 5.044 4.527 -0.000 0.000 0.320 84 F C -2.445 173.375 175.800 0.033 0.000 1.118 84 F CA -2.943 55.088 58.000 0.052 0.000 0.915 84 F CB 1.065 40.099 39.000 0.056 0.000 1.161 84 F HN 0.233 nan 8.300 nan 0.000 0.445 85 P HA 0.050 nan 4.420 nan 0.000 0.267 85 P C -0.707 176.441 177.300 -0.252 0.000 1.195 85 P CA 0.176 62.767 63.100 -0.848 0.000 0.773 85 P CB 0.306 31.674 31.700 -0.553 0.000 0.837 86 T N -2.438 112.067 114.554 -0.083 0.000 2.904 86 T HA 0.300 4.650 4.350 -0.000 0.000 0.290 86 T C 1.034 175.732 174.700 -0.003 0.000 1.018 86 T CA -0.137 61.991 62.100 0.047 0.000 1.075 86 T CB 0.500 69.418 68.868 0.084 0.000 0.986 86 T HN 0.491 nan 8.240 nan 0.000 0.523 87 T N -1.885 112.684 114.554 0.025 0.000 3.040 87 T HA 0.397 4.747 4.350 -0.000 0.000 0.250 87 T C 0.652 175.352 174.700 -0.000 0.000 1.058 87 T CA 0.100 62.205 62.100 0.007 0.000 0.988 87 T CB -0.385 68.496 68.868 0.021 0.000 0.993 87 T HN 1.118 nan 8.240 nan 0.000 0.519 88 S N -0.143 115.548 115.700 -0.014 0.000 2.645 88 S HA 0.345 4.815 4.470 -0.000 0.000 0.268 88 S C -1.385 173.165 174.600 -0.083 0.000 1.110 88 S CA -1.241 56.940 58.200 -0.033 0.000 0.823 88 S CB 1.245 64.433 63.200 -0.020 0.000 1.091 88 S HN 0.352 nan 8.310 nan 0.000 0.466 89 E N 0.959 121.115 120.200 -0.074 0.000 2.351 89 E HA 0.310 4.660 4.350 -0.000 0.000 0.266 89 E C 0.128 176.631 176.600 -0.161 0.000 1.031 89 E CA -0.043 56.299 56.400 -0.095 0.000 0.911 89 E CB 0.505 30.178 29.700 -0.044 0.000 0.986 89 E HN 0.554 nan 8.360 nan 0.000 0.446 90 T N 4.872 119.265 114.554 -0.268 0.000 2.734 90 T HA 0.133 4.483 4.350 -0.000 0.000 0.314 90 T C -2.135 172.516 174.700 -0.081 0.000 1.057 90 T CA -1.196 60.703 62.100 -0.334 0.000 1.047 90 T CB 0.405 69.014 68.868 -0.432 0.000 0.991 90 T HN 0.510 nan 8.240 nan 0.000 0.540 91 P HA 0.268 nan 4.420 nan 0.000 0.271 91 P C -0.429 176.968 177.300 0.161 0.000 1.244 91 P CA -0.466 62.682 63.100 0.081 0.000 0.793 91 P CB 0.428 32.196 31.700 0.113 0.000 0.984 92 R N 0.001 120.575 120.500 0.123 0.000 2.641 92 R HA 0.432 4.772 4.340 -0.000 0.000 0.269 92 R C -0.282 176.148 176.300 0.217 0.000 1.074 92 R CA -0.434 55.775 56.100 0.182 0.000 1.133 92 R CB -0.229 30.112 30.300 0.069 0.000 1.029 92 R HN 0.215 nan 8.270 nan 0.000 0.488 93 V N 2.316 122.408 119.914 0.297 0.000 2.769 93 V HA 0.462 4.582 4.120 -0.000 0.000 0.312 93 V C -0.628 175.653 176.094 0.311 0.000 1.061 93 V CA -0.931 61.494 62.300 0.209 0.000 0.931 93 V CB 2.301 34.197 31.823 0.121 0.000 1.010 93 V HN 0.582 nan 8.190 nan 0.000 0.433 94 V N 1.684 121.721 119.914 0.205 0.000 2.427 94 V HA 0.617 4.737 4.120 -0.000 0.000 0.286 94 V C -1.248 174.902 176.094 0.093 0.000 1.034 94 V CA -0.667 61.767 62.300 0.224 0.000 0.893 94 V CB 0.976 32.916 31.823 0.195 0.000 0.982 94 V HN 0.661 nan 8.190 nan 0.000 0.452 95 Y N 4.000 124.364 120.300 0.107 0.000 2.328 95 Y HA 0.482 5.032 4.550 -0.000 0.000 0.336 95 Y C 0.875 176.841 175.900 0.110 0.000 0.960 95 Y CA -0.886 57.307 58.100 0.154 0.000 1.134 95 Y CB 1.894 40.535 38.460 0.303 0.000 1.166 95 Y HN 0.901 nan 8.280 nan 0.000 0.464 96 N N 0.714 119.527 118.700 0.188 0.000 2.547 96 N HA 0.274 5.014 4.740 -0.000 0.000 0.285 96 N C -0.928 174.648 175.510 0.109 0.000 1.600 96 N CA -0.330 52.796 53.050 0.126 0.000 0.872 96 N CB 0.984 39.515 38.487 0.072 0.000 1.412 96 N HN 0.288 nan 8.380 nan 0.000 0.489 97 S N 0.029 115.820 115.700 0.152 0.000 2.541 97 S HA 0.365 4.835 4.470 -0.000 0.000 0.271 97 S C 0.325 174.999 174.600 0.122 0.000 1.133 97 S CA -0.678 57.585 58.200 0.105 0.000 0.876 97 S CB 1.902 65.147 63.200 0.076 0.000 1.105 97 S HN 0.282 nan 8.310 nan 0.000 0.470 98 R N 0.867 121.385 120.500 0.031 0.000 2.275 98 R HA 0.098 4.438 4.340 -0.000 0.000 0.199 98 R C 0.082 176.311 176.300 -0.117 0.000 0.989 98 R CA 0.552 56.607 56.100 -0.076 0.000 1.016 98 R CB -0.081 30.130 30.300 -0.149 0.000 0.918 98 R HN 0.518 nan 8.270 nan 0.000 0.473 99 T N 1.412 115.957 114.554 -0.016 0.000 2.856 99 T HA 0.070 4.420 4.350 -0.000 0.000 0.292 99 T C -0.329 174.428 174.700 0.095 0.000 0.980 99 T CA -0.450 61.645 62.100 -0.010 0.000 1.091 99 T CB 1.265 70.132 68.868 -0.000 0.000 0.936 99 T HN -0.006 nan 8.240 nan 0.000 0.503 100 D N 3.137 123.596 120.400 0.099 0.000 2.472 100 D HA 0.087 4.727 4.640 -0.000 0.000 0.248 100 D C 0.291 176.730 176.300 0.231 0.000 1.174 100 D CA 0.560 54.677 54.000 0.195 0.000 0.883 100 D CB 0.676 41.544 40.800 0.115 0.000 1.149 100 D HN 0.455 nan 8.370 nan 0.000 0.488 101 K N 2.842 123.438 120.400 0.326 0.000 2.267 101 K HA 0.585 4.905 4.320 -0.000 0.000 0.246 101 K C -2.908 173.935 176.600 0.404 0.000 0.954 101 K CA -1.815 54.660 56.287 0.313 0.000 0.824 101 K CB 1.939 34.550 32.500 0.185 0.000 1.167 101 K HN -0.059 nan 8.250 nan 0.000 0.431 102 P HA -0.043 nan 4.420 nan 0.000 0.269 102 P C -1.112 176.273 177.300 0.142 0.000 1.215 102 P CA -0.139 62.903 63.100 -0.097 0.000 0.780 102 P CB 0.173 31.797 31.700 -0.126 0.000 0.898 103 W N 4.552 125.760 121.300 -0.153 0.000 2.316 103 W HA 0.347 5.007 4.660 0.000 0.000 0.308 103 W C -2.766 173.743 176.519 -0.016 0.000 1.106 103 W CA -3.263 54.113 57.345 0.050 0.000 1.262 103 W CB 0.143 29.649 29.460 0.077 0.000 1.233 103 W HN 0.286 nan 8.180 nan 0.000 0.447 104 P HA 0.081 nan 4.420 nan 0.000 0.237 104 P C -0.562 176.582 177.300 -0.260 0.000 1.788 104 P CA 0.229 63.215 63.100 -0.190 0.000 1.061 104 P CB 0.459 32.032 31.700 -0.212 0.000 1.967 105 V N 2.211 121.891 119.914 -0.389 0.000 2.487 105 V HA 0.724 4.844 4.120 -0.000 0.000 0.298 105 V C 0.076 176.007 176.094 -0.270 0.000 1.028 105 V CA -0.699 61.365 62.300 -0.393 0.000 0.860 105 V CB 1.887 33.157 31.823 -0.922 0.000 0.991 105 V HN 0.462 nan 8.190 nan 0.000 0.427 106 A N 5.227 127.955 122.820 -0.153 0.000 2.449 106 A HA 0.897 5.217 4.320 -0.000 0.000 0.302 106 A C -1.621 175.845 177.584 -0.196 0.000 1.048 106 A CA -0.547 51.376 52.037 -0.190 0.000 0.708 106 A CB 1.503 20.404 19.000 -0.166 0.000 1.274 106 A HN 0.599 nan 8.150 nan 0.000 0.410 107 L N 1.630 122.634 121.223 -0.365 0.000 2.295 107 L HA 0.480 4.820 4.340 -0.000 0.000 0.285 107 L C -1.133 175.487 176.870 -0.416 0.000 1.035 107 L CA -0.172 54.441 54.840 -0.379 0.000 0.806 107 L CB 0.648 42.408 42.059 -0.499 0.000 1.214 107 L HN 0.617 nan 8.230 nan 0.000 0.426 108 Y N 4.728 124.948 120.300 -0.134 0.000 2.478 108 Y HA 0.547 5.097 4.550 -0.000 0.000 0.329 108 Y C -0.466 175.431 175.900 -0.005 0.000 0.967 108 Y CA -0.395 57.671 58.100 -0.057 0.000 1.255 108 Y CB 0.875 39.316 38.460 -0.031 0.000 1.103 108 Y HN 0.323 nan 8.280 nan 0.000 0.497 109 L N 3.622 124.873 121.223 0.047 0.000 2.341 109 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 109 L C -0.325 176.750 176.870 0.341 0.000 1.005 109 L CA -0.778 54.157 54.840 0.158 0.000 0.818 109 L CB 1.914 43.926 42.059 -0.079 0.000 1.259 109 L HN 0.424 nan 8.230 nan 0.000 0.418 110 T N 1.416 116.193 114.554 0.371 0.000 2.758 110 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 110 T C -2.617 172.178 174.700 0.158 0.000 0.981 110 T CA -1.980 60.283 62.100 0.271 0.000 0.965 110 T CB 1.278 70.228 68.868 0.137 0.000 0.927 110 T HN 0.225 nan 8.240 nan 0.000 0.448 111 P HA 0.116 nan 4.420 nan 0.000 0.265 111 P C 0.485 177.635 177.300 -0.250 0.000 1.193 111 P CA -0.441 62.313 63.100 -0.577 0.000 0.765 111 P CB 0.275 31.695 31.700 -0.468 0.000 0.823 112 V N 0.729 120.501 119.914 -0.238 0.000 3.596 112 V HA 0.219 4.339 4.120 -0.000 0.000 0.288 112 V C 1.644 177.673 176.094 -0.107 0.000 1.021 112 V CA 0.079 62.312 62.300 -0.111 0.000 1.020 112 V CB -0.083 31.695 31.823 -0.076 0.000 1.243 112 V HN 0.429 nan 8.190 nan 0.000 0.433 113 S N 0.193 115.858 115.700 -0.059 0.000 2.414 113 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 113 S C 1.887 176.465 174.600 -0.037 0.000 1.022 113 S CA 1.421 59.597 58.200 -0.040 0.000 0.958 113 S CB -0.521 62.676 63.200 -0.005 0.000 0.797 113 S HN 1.102 nan 8.310 nan 0.000 0.493 114 S N 1.076 116.753 115.700 -0.038 0.000 2.561 114 S HA 0.399 4.869 4.470 -0.000 0.000 0.225 114 S C 0.705 175.276 174.600 -0.048 0.000 0.977 114 S CA 0.156 58.339 58.200 -0.028 0.000 0.926 114 S CB -0.261 62.929 63.200 -0.018 0.000 0.769 114 S HN 0.490 nan 8.310 nan 0.000 0.533 115 A N 0.960 123.725 122.820 -0.091 0.000 2.407 115 A HA 0.686 5.006 4.320 -0.000 0.000 0.248 115 A C 0.629 178.168 177.584 -0.074 0.000 1.082 115 A CA 0.145 52.115 52.037 -0.112 0.000 0.785 115 A CB 0.041 18.896 19.000 -0.243 0.000 1.020 115 A HN 0.697 nan 8.150 nan 0.000 0.489 116 G N -0.932 107.842 108.800 -0.044 0.000 2.682 116 G HA2 0.651 4.611 3.960 -0.000 0.000 0.290 116 G HA3 0.651 4.611 3.960 -0.000 0.000 0.290 116 G C 0.496 175.395 174.900 -0.002 0.000 1.425 116 G CA 0.254 45.340 45.100 -0.022 0.000 0.807 116 G HN 2.089 nan 8.290 nan 0.000 0.482 117 G N -0.993 107.812 108.800 0.008 0.000 2.698 117 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.337 117 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.337 117 G C 0.538 175.457 174.900 0.033 0.000 1.286 117 G CA 0.868 45.980 45.100 0.021 0.000 1.000 117 G HN 1.662 nan 8.290 nan 0.000 0.547 118 V N 1.852 121.792 119.914 0.044 0.000 2.364 118 V HA 0.462 4.582 4.120 -0.000 0.000 0.252 118 V C 1.505 177.648 176.094 0.082 0.000 1.075 118 V CA 1.013 63.352 62.300 0.065 0.000 1.033 118 V CB 0.221 32.079 31.823 0.060 0.000 1.116 118 V HN 1.268 nan 8.190 nan 0.000 0.488 119 A N 5.689 128.578 122.820 0.116 0.000 2.095 119 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 119 A C 0.720 178.462 177.584 0.264 0.000 1.162 119 A CA 0.569 52.700 52.037 0.157 0.000 0.753 119 A CB 0.117 19.168 19.000 0.085 0.000 0.840 119 A HN 0.653 nan 8.150 nan 0.000 0.468 120 I N 0.361 121.062 120.570 0.218 0.000 2.512 120 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 120 I C -1.005 175.182 176.117 0.117 0.000 1.069 120 I CA -0.527 60.874 61.300 0.169 0.000 1.056 120 I CB 2.320 40.392 38.000 0.119 0.000 1.229 120 I HN -0.013 nan 8.210 nan 0.000 0.429 121 K N 4.639 125.101 120.400 0.104 0.000 2.205 121 K HA 0.675 4.995 4.320 -0.000 0.000 0.279 121 K C 0.143 176.797 176.600 0.090 0.000 1.027 121 K CA -0.568 55.772 56.287 0.089 0.000 0.932 121 K CB 1.318 33.867 32.500 0.081 0.000 1.032 121 K HN 0.670 nan 8.250 nan 0.000 0.466 122 A N 1.664 124.531 122.820 0.079 0.000 2.587 122 A HA 0.285 4.605 4.320 -0.000 0.000 0.233 122 A C 1.411 179.054 177.584 0.099 0.000 1.049 122 A CA 0.983 53.068 52.037 0.081 0.000 0.754 122 A CB -0.782 18.254 19.000 0.060 0.000 0.977 122 A HN 0.991 nan 8.150 nan 0.000 0.509 123 G N 0.771 109.647 108.800 0.128 0.000 2.245 123 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 123 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 123 G C 0.681 175.738 174.900 0.261 0.000 0.985 123 G CA 1.256 46.452 45.100 0.160 0.000 0.625 123 G HN 2.272 nan 8.290 nan 0.000 0.536 124 S N -0.043 115.785 115.700 0.214 0.000 2.632 124 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 124 S C 0.150 174.796 174.600 0.076 0.000 1.260 124 S CA -0.482 57.825 58.200 0.179 0.000 1.010 124 S CB 2.211 65.476 63.200 0.109 0.000 0.965 124 S HN 1.289 nan 8.310 nan 0.000 0.534 125 L N 1.961 123.098 121.223 -0.143 0.000 2.418 125 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 125 L C 0.307 177.096 176.870 -0.136 0.000 1.135 125 L CA 0.270 54.823 54.840 -0.479 0.000 0.870 125 L CB -0.100 41.636 42.059 -0.538 0.000 1.154 125 L HN 0.869 nan 8.230 nan 0.000 0.462 126 I N 4.265 124.781 120.570 -0.089 0.000 3.339 126 I HA 0.441 4.611 4.170 -0.000 0.000 0.285 126 I C 0.489 176.719 176.117 0.187 0.000 1.201 126 I CA 0.829 62.162 61.300 0.055 0.000 1.434 126 I CB 0.264 38.264 38.000 -0.000 0.000 1.152 126 I HN 0.760 nan 8.210 nan 0.000 0.443 127 A N -0.794 122.135 122.820 0.183 0.000 2.599 127 A HA 0.709 5.029 4.320 -0.000 0.000 0.294 127 A C -1.681 176.061 177.584 0.264 0.000 1.055 127 A CA -0.462 51.790 52.037 0.358 0.000 0.683 127 A CB 1.144 20.327 19.000 0.305 0.000 1.278 127 A HN -0.242 nan 8.150 nan 0.000 0.412 128 V N 2.094 122.254 119.914 0.410 0.000 2.443 128 V HA 0.478 4.598 4.120 -0.000 0.000 0.293 128 V C -0.716 175.578 176.094 0.334 0.000 1.021 128 V CA -0.242 62.234 62.300 0.294 0.000 0.848 128 V CB 1.288 33.256 31.823 0.241 0.000 0.998 128 V HN 0.690 nan 8.190 nan 0.000 0.424 129 L N 6.199 127.635 121.223 0.355 0.000 2.298 129 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 129 L C -0.499 176.647 176.870 0.459 0.000 1.013 129 L CA -0.421 54.685 54.840 0.443 0.000 0.824 129 L CB 1.634 44.031 42.059 0.563 0.000 1.221 129 L HN 0.449 nan 8.230 nan 0.000 0.418 130 I N 4.965 125.751 120.570 0.360 0.000 2.315 130 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 130 I C -0.181 176.113 176.117 0.296 0.000 1.006 130 I CA -0.402 61.048 61.300 0.251 0.000 1.265 130 I CB 1.825 39.914 38.000 0.150 0.000 1.387 130 I HN 0.508 nan 8.210 nan 0.000 0.475 131 L N 7.656 128.962 121.223 0.139 0.000 2.264 131 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 131 L C -0.172 176.766 176.870 0.114 0.000 1.044 131 L CA -0.530 54.274 54.840 -0.058 0.000 0.807 131 L CB 0.830 42.428 42.059 -0.768 0.000 1.192 131 L HN 0.670 nan 8.230 nan 0.000 0.425 132 R N 5.159 125.738 120.500 0.132 0.000 2.229 132 R HA 0.297 4.637 4.340 -0.000 0.000 0.332 132 R C -0.892 175.443 176.300 0.057 0.000 0.989 132 R CA -0.505 55.668 56.100 0.121 0.000 0.842 132 R CB 1.034 31.387 30.300 0.089 0.000 1.119 132 R HN 0.700 nan 8.270 nan 0.000 0.456 133 Q N 3.954 123.782 119.800 0.047 0.000 2.333 133 Q HA 0.271 4.611 4.340 -0.000 0.000 0.265 133 Q C -1.115 174.839 176.000 -0.076 0.000 0.989 133 Q CA -0.352 55.362 55.803 -0.148 0.000 0.842 133 Q CB 1.862 30.333 28.738 -0.445 0.000 1.262 133 Q HN 0.893 nan 8.270 nan 0.000 0.451 134 T N 1.020 115.545 114.554 -0.048 0.000 2.718 134 T HA 0.767 5.117 4.350 -0.000 0.000 0.267 134 T C -0.390 174.312 174.700 0.005 0.000 0.957 134 T CA -0.645 61.453 62.100 -0.003 0.000 1.025 134 T CB 1.340 70.246 68.868 0.063 0.000 1.355 134 T HN 0.764 nan 8.240 nan 0.000 0.572 135 N N -1.354 117.385 118.700 0.064 0.000 3.046 135 N HA 0.190 4.930 4.740 -0.000 0.000 0.243 135 N C -1.208 174.352 175.510 0.083 0.000 1.452 135 N CA -0.814 52.208 53.050 -0.047 0.000 0.882 135 N CB 0.167 38.650 38.487 -0.007 0.000 1.425 135 N HN 0.864 nan 8.380 nan 0.000 0.517 136 N N -1.432 117.287 118.700 0.033 0.000 2.327 136 N HA 0.104 4.844 4.740 -0.000 0.000 0.231 136 N C -0.509 175.104 175.510 0.171 0.000 1.130 136 N CA -0.429 52.717 53.050 0.159 0.000 0.845 136 N CB 0.079 38.660 38.487 0.158 0.000 1.073 136 N HN 0.519 nan 8.380 nan 0.000 0.496 137 Y N 1.289 121.600 120.300 0.019 0.000 3.183 137 Y HA 0.265 4.815 4.550 -0.000 0.000 0.200 137 Y C 0.312 176.218 175.900 0.010 0.000 0.912 137 Y CA 0.046 58.155 58.100 0.015 0.000 1.642 137 Y CB 0.145 38.614 38.460 0.014 0.000 1.447 137 Y HN 0.176 nan 8.280 nan 0.000 0.421 138 N N -0.821 117.933 118.700 0.089 0.000 2.992 138 N HA 0.224 4.964 4.740 -0.000 0.000 0.338 138 N C -0.020 175.474 175.510 -0.026 0.000 1.376 138 N CA 0.167 53.180 53.050 -0.063 0.000 0.778 138 N CB 1.134 39.626 38.487 0.008 0.000 1.232 138 N HN 0.171 nan 8.380 nan 0.000 0.581 139 S N -1.564 114.104 115.700 -0.052 0.000 2.602 139 S HA 0.131 4.601 4.470 -0.000 0.000 0.240 139 S C -0.599 173.909 174.600 -0.153 0.000 0.992 139 S CA -0.546 57.608 58.200 -0.076 0.000 0.971 139 S CB -0.506 62.654 63.200 -0.065 0.000 0.855 139 S HN 0.390 nan 8.310 nan 0.000 0.481 140 D N 3.368 123.644 120.400 -0.206 0.000 2.581 140 D HA 0.129 4.769 4.640 -0.000 0.000 0.238 140 D C -0.547 175.389 176.300 -0.607 0.000 1.145 140 D CA 1.157 54.834 54.000 -0.539 0.000 0.866 140 D CB 0.367 40.930 40.800 -0.395 0.000 1.151 140 D HN 0.329 nan 8.370 nan 0.000 0.500 141 D N 3.814 123.722 120.400 -0.821 0.000 2.363 141 D HA 0.148 4.788 4.640 -0.000 0.000 0.258 141 D C -1.084 175.027 176.300 -0.315 0.000 1.259 141 D CA -0.427 53.324 54.000 -0.414 0.000 0.921 141 D CB -0.141 40.536 40.800 -0.205 0.000 1.201 141 D HN 0.182 nan 8.370 nan 0.000 0.524 142 F N 0.769 120.743 119.950 0.041 0.000 2.507 142 F HA 0.444 4.971 4.527 -0.000 0.000 0.327 142 F C 0.773 176.599 175.800 0.043 0.000 1.068 142 F CA -0.895 57.112 58.000 0.010 0.000 0.965 142 F CB 1.989 41.006 39.000 0.029 0.000 1.192 142 F HN -0.092 nan 8.300 nan 0.000 0.476 143 Q N 1.912 121.784 119.800 0.121 0.000 2.330 143 Q HA 0.408 4.748 4.340 -0.000 0.000 0.269 143 Q C -1.695 174.218 176.000 -0.145 0.000 1.022 143 Q CA -0.741 55.101 55.803 0.065 0.000 0.796 143 Q CB 2.451 31.199 28.738 0.017 0.000 1.271 143 Q HN 0.454 nan 8.270 nan 0.000 0.450 144 F N 1.737 121.572 119.950 -0.192 0.000 2.375 144 F HA 0.330 4.857 4.527 -0.000 0.000 0.361 144 F C -0.218 175.171 175.800 -0.685 0.000 1.117 144 F CA -0.802 56.921 58.000 -0.461 0.000 1.037 144 F CB 1.284 40.038 39.000 -0.409 0.000 1.192 144 F HN 0.170 nan 8.300 nan 0.000 0.452 145 V N 3.359 122.934 119.914 -0.565 0.000 2.350 145 V HA 0.233 4.353 4.120 -0.000 0.000 0.276 145 V C -0.996 174.802 176.094 -0.495 0.000 1.028 145 V CA -0.949 61.113 62.300 -0.398 0.000 0.860 145 V CB 0.411 32.105 31.823 -0.214 0.000 0.990 145 V HN 0.641 nan 8.190 nan 0.000 0.453 146 W N 3.817 125.141 121.300 0.039 0.000 2.411 146 W HA 0.520 5.180 4.660 -0.000 0.000 0.317 146 W C 0.141 176.686 176.519 0.043 0.000 1.030 146 W CA -0.618 56.749 57.345 0.036 0.000 1.239 146 W CB 0.979 30.482 29.460 0.071 0.000 1.304 146 W HN 0.373 nan 8.180 nan 0.000 0.437 147 N N 4.362 123.190 118.700 0.213 0.000 2.485 147 N HA 0.274 5.014 4.740 -0.000 0.000 0.243 147 N C -0.724 174.842 175.510 0.094 0.000 0.987 147 N CA -0.356 52.751 53.050 0.094 0.000 0.940 147 N CB 1.214 39.772 38.487 0.117 0.000 1.122 147 N HN 0.245 nan 8.380 nan 0.000 0.509 148 I N 3.105 123.680 120.570 0.009 0.000 2.312 148 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 148 I C -0.208 175.846 176.117 -0.104 0.000 1.031 148 I CA -0.425 60.883 61.300 0.015 0.000 1.293 148 I CB -0.586 37.437 38.000 0.038 0.000 1.403 148 I HN 0.238 nan 8.210 nan 0.000 0.484 149 Y N 3.750 124.076 120.300 0.043 0.000 2.352 149 Y HA 0.582 5.132 4.550 -0.000 0.000 0.339 149 Y C 0.642 176.624 175.900 0.138 0.000 0.992 149 Y CA -0.717 57.455 58.100 0.120 0.000 1.100 149 Y CB 1.962 40.580 38.460 0.262 0.000 1.192 149 Y HN 0.661 nan 8.280 nan 0.000 0.458 150 A N 2.730 125.691 122.820 0.236 0.000 2.366 150 A HA 0.238 4.558 4.320 -0.000 0.000 0.272 150 A C 0.610 178.308 177.584 0.191 0.000 1.135 150 A CA -0.521 51.615 52.037 0.164 0.000 0.804 150 A CB 0.230 19.290 19.000 0.100 0.000 1.064 150 A HN 0.895 nan 8.150 nan 0.000 0.499 151 N N 1.155 119.947 118.700 0.154 0.000 2.416 151 N HA -0.030 4.710 4.740 -0.000 0.000 0.177 151 N C 0.028 175.581 175.510 0.073 0.000 1.036 151 N CA 0.833 53.947 53.050 0.107 0.000 0.901 151 N CB 0.021 38.559 38.487 0.085 0.000 0.976 151 N HN 0.886 nan 8.380 nan 0.000 0.444 152 N N -0.446 118.296 118.700 0.071 0.000 2.416 152 N HA 0.109 4.849 4.740 -0.000 0.000 0.276 152 N C -1.575 173.971 175.510 0.061 0.000 1.261 152 N CA -0.502 52.582 53.050 0.056 0.000 0.790 152 N CB 1.245 39.759 38.487 0.044 0.000 1.554 152 N HN -0.307 nan 8.380 nan 0.000 0.481 153 D N 0.276 120.712 120.400 0.059 0.000 2.525 153 D HA 0.120 4.760 4.640 -0.000 0.000 0.235 153 D C -0.303 176.039 176.300 0.070 0.000 1.137 153 D CA 0.364 54.404 54.000 0.066 0.000 0.868 153 D CB 0.828 41.661 40.800 0.056 0.000 1.180 153 D HN 0.251 nan 8.370 nan 0.000 0.465 154 V N 3.493 123.462 119.914 0.092 0.000 2.378 154 V HA 0.230 4.350 4.120 -0.000 0.000 0.288 154 V C 0.240 176.408 176.094 0.123 0.000 1.016 154 V CA -0.790 61.578 62.300 0.114 0.000 0.840 154 V CB 1.832 33.744 31.823 0.149 0.000 0.994 154 V HN 0.215 nan 8.190 nan 0.000 0.431 155 V N 5.702 125.671 119.914 0.091 0.000 2.472 155 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 155 V C -0.068 176.058 176.094 0.054 0.000 1.037 155 V CA -0.489 61.851 62.300 0.066 0.000 0.908 155 V CB 2.088 33.939 31.823 0.045 0.000 0.985 155 V HN 0.604 nan 8.190 nan 0.000 0.454 156 V N 6.844 126.773 119.914 0.026 0.000 2.266 156 V HA 0.299 4.419 4.120 -0.000 0.000 0.271 156 V C -2.327 173.758 176.094 -0.014 0.000 1.032 156 V CA -1.857 60.438 62.300 -0.009 0.000 0.806 156 V CB 1.056 32.838 31.823 -0.068 0.000 1.052 156 V HN 0.761 nan 8.190 nan 0.000 0.449 157 P HA 0.017 nan 4.420 nan 0.000 0.263 157 P C 0.496 177.783 177.300 -0.022 0.000 1.175 157 P CA 0.529 63.623 63.100 -0.011 0.000 0.761 157 P CB 0.306 31.997 31.700 -0.014 0.000 0.794 158 T N 1.467 116.011 114.554 -0.017 0.000 2.919 158 T HA 0.413 4.763 4.350 -0.000 0.000 0.302 158 T C 0.696 175.369 174.700 -0.045 0.000 1.031 158 T CA -0.265 61.822 62.100 -0.022 0.000 1.127 158 T CB 0.011 68.879 68.868 0.000 0.000 0.952 158 T HN 0.404 nan 8.240 nan 0.000 0.540 159 G N 2.112 110.878 108.800 -0.056 0.000 2.528 159 G HA2 0.576 4.536 3.960 -0.000 0.000 0.289 159 G HA3 0.576 4.536 3.960 -0.000 0.000 0.289 159 G C 0.471 175.299 174.900 -0.119 0.000 1.192 159 G CA -0.522 44.522 45.100 -0.093 0.000 0.921 159 G HN 1.075 nan 8.290 nan 0.000 0.512 160 G N -1.760 106.913 108.800 -0.212 0.000 2.599 160 G HA2 0.397 4.357 3.960 -0.000 0.000 0.264 160 G HA3 0.397 4.357 3.960 -0.000 0.000 0.264 160 G C 0.281 175.136 174.900 -0.075 0.000 1.200 160 G CA -0.196 44.722 45.100 -0.304 0.000 0.896 160 G HN 0.804 nan 8.290 nan 0.000 0.536 161 c N -1.036 117.601 118.600 0.061 0.000 2.478 161 c HA 0.556 5.126 4.570 -0.000 0.000 0.379 161 c C 0.202 174.096 174.090 -0.325 0.000 1.470 161 c CA -0.387 55.840 56.329 -0.171 0.000 2.066 161 c CB 1.262 43.676 42.510 -0.159 0.000 2.001 161 c HN 0.719 nan 8.230 nan 0.000 0.550 162 D N -0.178 119.866 120.400 -0.592 0.000 2.408 162 D HA 0.476 5.116 4.640 -0.000 0.000 0.243 162 D C -1.130 174.845 176.300 -0.542 0.000 1.075 162 D CA -0.126 53.515 54.000 -0.599 0.000 0.832 162 D CB 1.313 41.632 40.800 -0.802 0.000 1.162 162 D HN 0.228 nan 8.370 nan 0.000 0.515 163 V N 3.926 123.607 119.914 -0.388 0.000 2.294 163 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 163 V C -0.129 175.872 176.094 -0.156 0.000 1.027 163 V CA -0.669 61.418 62.300 -0.354 0.000 0.823 163 V CB 0.883 32.394 31.823 -0.520 0.000 1.030 163 V HN 0.648 nan 8.190 nan 0.000 0.457 164 S N 3.902 119.563 115.700 -0.065 0.000 2.399 164 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 164 S C 0.205 174.799 174.600 -0.009 0.000 1.093 164 S CA -0.434 57.769 58.200 0.004 0.000 1.077 164 S CB 1.355 64.611 63.200 0.093 0.000 0.980 164 S HN 0.871 nan 8.310 nan 0.000 0.494 165 A N 4.125 126.934 122.820 -0.018 0.000 2.540 165 A HA 0.442 4.762 4.320 -0.000 0.000 0.340 165 A C 1.437 179.011 177.584 -0.016 0.000 1.424 165 A CA -1.002 51.024 52.037 -0.018 0.000 0.940 165 A CB 0.051 19.038 19.000 -0.021 0.000 1.149 165 A HN 1.009 nan 8.150 nan 0.000 0.505 166 R N 2.126 122.618 120.500 -0.014 0.000 2.189 166 R HA -0.219 4.121 4.340 -0.000 0.000 0.252 166 R C -0.061 176.228 176.300 -0.018 0.000 1.134 166 R CA 2.513 58.604 56.100 -0.014 0.000 0.954 166 R CB -0.459 29.832 30.300 -0.014 0.000 0.890 166 R HN 0.647 nan 8.270 nan 0.000 0.443 167 D N -0.715 119.672 120.400 -0.022 0.000 2.712 167 D HA 0.210 4.850 4.640 -0.000 0.000 0.252 167 D C -0.689 175.593 176.300 -0.029 0.000 1.123 167 D CA -0.596 53.389 54.000 -0.025 0.000 1.109 167 D CB 1.111 41.895 40.800 -0.027 0.000 1.313 167 D HN 0.039 nan 8.370 nan 0.000 0.629 168 V N 1.141 121.036 119.914 -0.032 0.000 2.435 168 V HA 0.141 4.261 4.120 -0.000 0.000 0.263 168 V C -0.474 175.594 176.094 -0.043 0.000 1.087 168 V CA -0.189 62.089 62.300 -0.038 0.000 1.253 168 V CB -0.374 31.428 31.823 -0.034 0.000 1.462 168 V HN 0.494 nan 8.190 nan 0.000 0.547 169 T N 3.323 117.849 114.554 -0.047 0.000 2.765 169 T HA 0.002 4.352 4.350 -0.000 0.000 0.275 169 T C 0.324 174.991 174.700 -0.055 0.000 1.007 169 T CA 0.557 62.627 62.100 -0.050 0.000 1.175 169 T CB 0.501 69.335 68.868 -0.056 0.000 0.993 169 T HN 0.389 nan 8.240 nan 0.000 0.510 170 V N 5.836 125.720 119.914 -0.050 0.000 2.415 170 V HA 0.156 4.276 4.120 -0.000 0.000 0.267 170 V C 1.223 177.281 176.094 -0.061 0.000 1.042 170 V CA -0.121 62.147 62.300 -0.053 0.000 1.000 170 V CB 0.404 32.199 31.823 -0.047 0.000 1.015 170 V HN 1.091 nan 8.190 nan 0.000 0.478 171 T N 3.969 118.486 114.554 -0.062 0.000 3.315 171 T HA 0.459 4.809 4.350 -0.000 0.000 0.275 171 T C -0.020 174.668 174.700 -0.020 0.000 1.598 171 T CA -0.271 61.775 62.100 -0.090 0.000 1.368 171 T CB 0.090 68.848 68.868 -0.183 0.000 1.079 171 T HN 0.323 nan 8.240 nan 0.000 0.703 172 L N 0.988 122.173 121.223 -0.062 0.000 2.642 172 L HA 0.503 4.843 4.340 -0.000 0.000 0.229 172 L C -1.909 174.931 176.870 -0.050 0.000 1.179 172 L CA -3.007 51.787 54.840 -0.076 0.000 0.834 172 L CB 1.071 43.031 42.059 -0.165 0.000 1.515 172 L HN 0.110 nan 8.230 nan 0.000 0.512 173 P HA -0.078 nan 4.420 nan 0.000 0.261 173 P C -0.395 176.736 177.300 -0.283 0.000 1.183 173 P CA 0.390 63.254 63.100 -0.393 0.000 0.761 173 P CB 0.275 31.947 31.700 -0.047 0.000 0.785 174 D N 2.340 122.456 120.400 -0.473 0.000 2.411 174 D HA -0.128 4.512 4.640 -0.000 0.000 0.226 174 D C 0.080 176.268 176.300 -0.187 0.000 0.988 174 D CA 0.769 54.619 54.000 -0.250 0.000 0.938 174 D CB -0.050 40.652 40.800 -0.163 0.000 0.883 174 D HN 0.423 nan 8.370 nan 0.000 0.525 175 Y N -2.873 117.459 120.300 0.054 0.000 2.457 175 Y HA 0.389 4.939 4.550 -0.000 0.000 0.333 175 Y C -1.416 174.609 175.900 0.209 0.000 1.119 175 Y CA -2.582 55.544 58.100 0.044 0.000 1.143 175 Y CB 0.056 38.541 38.460 0.043 0.000 1.230 175 Y HN -0.298 nan 8.280 nan 0.000 0.469 176 P HA -0.351 nan 4.420 nan 0.000 0.219 176 P C 0.632 178.130 177.300 0.331 0.000 1.043 176 P CA 2.340 65.574 63.100 0.223 0.000 0.903 176 P CB -0.245 31.540 31.700 0.142 0.000 0.621 177 G N -2.098 106.933 108.800 0.386 0.000 2.606 177 G HA2 0.510 4.470 3.960 -0.000 0.000 0.262 177 G HA3 0.510 4.470 3.960 -0.000 0.000 0.262 177 G C -0.380 174.595 174.900 0.124 0.000 1.394 177 G CA 0.380 45.636 45.100 0.260 0.000 1.044 177 G HN 0.310 nan 8.290 nan 0.000 0.553 178 S N -2.000 113.729 115.700 0.047 0.000 2.664 178 S HA 0.802 5.272 4.470 -0.000 0.000 0.304 178 S C -0.826 173.755 174.600 -0.033 0.000 1.099 178 S CA -0.537 57.644 58.200 -0.033 0.000 1.003 178 S CB 1.838 65.032 63.200 -0.011 0.000 1.092 178 S HN 1.330 nan 8.310 nan 0.000 0.525 179 V N -0.954 118.924 119.914 -0.060 0.000 2.950 179 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 179 V C -3.061 173.005 176.094 -0.047 0.000 1.297 179 V CA -1.889 60.382 62.300 -0.047 0.000 0.962 179 V CB 1.350 33.135 31.823 -0.064 0.000 1.081 179 V HN 0.798 nan 8.190 nan 0.000 0.432 180 P HA 0.549 nan 4.420 nan 0.000 0.274 180 P C -0.826 176.453 177.300 -0.035 0.000 1.237 180 P CA -0.108 62.977 63.100 -0.026 0.000 0.793 180 P CB 0.780 32.471 31.700 -0.015 0.000 0.977 181 I N 2.283 122.832 120.570 -0.035 0.000 2.466 181 I HA 0.257 4.427 4.170 -0.000 0.000 0.279 181 I C -2.375 173.722 176.117 -0.033 0.000 1.033 181 I CA -2.347 58.928 61.300 -0.041 0.000 1.123 181 I CB 1.817 39.786 38.000 -0.052 0.000 1.237 181 I HN 0.076 nan 8.210 nan 0.000 0.460 182 P HA 0.218 nan 4.420 nan 0.000 0.264 182 P C -0.925 176.362 177.300 -0.022 0.000 1.229 182 P CA 0.150 63.238 63.100 -0.021 0.000 0.780 182 P CB 0.383 32.072 31.700 -0.019 0.000 0.808 183 L N 3.292 124.503 121.223 -0.021 0.000 2.676 183 L HA 0.316 4.656 4.340 -0.000 0.000 0.262 183 L C -0.982 175.880 176.870 -0.014 0.000 0.965 183 L CA 0.006 54.833 54.840 -0.020 0.000 0.920 183 L CB 1.999 44.038 42.059 -0.034 0.000 1.260 183 L HN 0.260 nan 8.230 nan 0.000 0.422 184 T N 2.716 117.267 114.554 -0.005 0.000 2.893 184 T HA 0.723 5.073 4.350 -0.000 0.000 0.291 184 T C -0.710 173.982 174.700 -0.013 0.000 1.028 184 T CA -0.370 61.735 62.100 0.008 0.000 0.995 184 T CB 2.425 71.308 68.868 0.026 0.000 1.051 184 T HN 0.273 nan 8.240 nan 0.000 0.470 185 V N 2.346 122.247 119.914 -0.022 0.000 2.823 185 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 185 V C -1.308 174.808 176.094 0.037 0.000 1.072 185 V CA -1.288 60.941 62.300 -0.119 0.000 0.937 185 V CB 1.147 32.830 31.823 -0.233 0.000 1.013 185 V HN 0.957 nan 8.190 nan 0.000 0.430 186 Y N 0.000 120.230 120.300 -0.117 0.000 2.534 186 Y HA 0.867 5.417 4.550 -0.000 0.000 0.345 186 Y C -0.785 175.079 175.900 -0.059 0.000 1.031 186 Y CA -1.168 56.890 58.100 -0.070 0.000 1.022 186 Y CB 1.407 39.836 38.460 -0.053 0.000 1.292 186 Y HN 0.624 nan 8.280 nan 0.000 0.459 187 c N 2.257 120.875 118.600 0.030 0.000 2.417 187 c HA 0.723 5.293 4.570 -0.000 0.000 0.324 187 c C 1.568 175.704 174.090 0.077 0.000 1.240 187 c CA 0.052 56.372 56.329 -0.015 0.000 1.632 187 c CB 0.977 43.494 42.510 0.012 0.000 2.241 187 c HN 1.143 nan 8.230 nan 0.000 0.499 188 A N 2.289 125.140 122.820 0.052 0.000 1.933 188 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 188 A C 0.808 178.415 177.584 0.038 0.000 1.175 188 A CA 1.618 53.693 52.037 0.063 0.000 0.628 188 A CB -0.052 18.968 19.000 0.034 0.000 0.814 188 A HN 0.783 nan 8.150 nan 0.000 0.444 189 K N 0.474 120.891 120.400 0.028 0.000 2.413 189 K HA 0.321 4.641 4.320 -0.000 0.000 0.257 189 K C -0.562 176.060 176.600 0.036 0.000 0.946 189 K CA -0.314 55.989 56.287 0.027 0.000 0.823 189 K CB 1.443 33.954 32.500 0.018 0.000 1.109 189 K HN 0.141 nan 8.250 nan 0.000 0.427 190 S N 3.558 119.278 115.700 0.035 0.000 2.673 190 S HA -0.064 4.406 4.470 -0.000 0.000 0.308 190 S C -0.250 174.373 174.600 0.038 0.000 1.246 190 S CA 0.511 58.732 58.200 0.035 0.000 1.077 190 S CB -0.050 63.168 63.200 0.030 0.000 0.814 190 S HN 0.501 nan 8.310 nan 0.000 0.503 191 Q N 3.478 123.301 119.800 0.039 0.000 2.511 191 Q HA 0.503 4.843 4.340 -0.000 0.000 0.289 191 Q C -1.500 174.515 176.000 0.024 0.000 1.021 191 Q CA -1.317 54.511 55.803 0.042 0.000 0.785 191 Q CB 0.628 29.410 28.738 0.074 0.000 1.472 191 Q HN 0.516 nan 8.270 nan 0.000 0.411 192 N N 0.959 119.671 118.700 0.021 0.000 2.488 192 N HA 0.446 5.186 4.740 -0.000 0.000 0.274 192 N C -1.030 174.465 175.510 -0.025 0.000 1.111 192 N CA 0.034 53.089 53.050 0.008 0.000 0.974 192 N CB 0.675 39.171 38.487 0.016 0.000 1.089 192 N HN 0.440 nan 8.380 nan 0.000 0.465 193 L N 0.284 121.495 121.223 -0.020 0.000 2.341 193 L HA 0.797 5.137 4.340 -0.000 0.000 0.267 193 L C 0.832 177.715 176.870 0.022 0.000 1.009 193 L CA -0.965 53.844 54.840 -0.051 0.000 0.819 193 L CB 2.265 44.306 42.059 -0.030 0.000 1.323 193 L HN 0.468 nan 8.230 nan 0.000 0.425 194 G N 0.136 108.942 108.800 0.010 0.000 2.605 194 G HA2 0.715 4.675 3.960 -0.000 0.000 0.296 194 G HA3 0.715 4.675 3.960 -0.000 0.000 0.296 194 G C -2.116 172.792 174.900 0.014 0.000 1.304 194 G CA -0.396 44.714 45.100 0.017 0.000 0.941 194 G HN 0.574 nan 8.290 nan 0.000 0.475 195 Y N -0.873 119.298 120.300 -0.214 0.000 2.597 195 Y HA 0.798 5.348 4.550 -0.000 0.000 0.340 195 Y C -1.604 174.173 175.900 -0.204 0.000 1.097 195 Y CA -2.178 55.653 58.100 -0.448 0.000 1.037 195 Y CB 1.558 39.486 38.460 -0.885 0.000 1.305 195 Y HN 0.997 nan 8.280 nan 0.000 0.463 196 Y N 1.168 121.374 120.300 -0.157 0.000 2.562 196 Y HA 0.798 5.348 4.550 -0.000 0.000 0.345 196 Y C -1.969 173.927 175.900 -0.008 0.000 1.045 196 Y CA -2.365 55.645 58.100 -0.150 0.000 1.028 196 Y CB 1.126 39.519 38.460 -0.112 0.000 1.297 196 Y HN 0.805 nan 8.280 nan 0.000 0.463 197 L N 3.376 124.775 121.223 0.293 0.000 2.399 197 L HA 0.819 5.159 4.340 -0.000 0.000 0.265 197 L C 0.045 177.132 176.870 0.361 0.000 1.089 197 L CA -0.738 54.256 54.840 0.257 0.000 0.802 197 L CB 1.836 44.079 42.059 0.306 0.000 1.180 197 L HN 0.966 nan 8.230 nan 0.000 0.454 198 S N 0.159 116.031 115.700 0.287 0.000 2.550 198 S HA 0.957 5.427 4.470 -0.000 0.000 0.270 198 S C -0.622 174.175 174.600 0.329 0.000 1.145 198 S CA -0.063 58.328 58.200 0.317 0.000 0.852 198 S CB 2.356 65.722 63.200 0.278 0.000 1.119 198 S HN 1.169 nan 8.310 nan 0.000 0.465 199 G N 0.494 109.512 108.800 0.364 0.000 2.356 199 G HA2 0.372 4.332 3.960 -0.000 0.000 0.288 199 G HA3 0.372 4.332 3.960 -0.000 0.000 0.288 199 G C -1.125 173.945 174.900 0.284 0.000 1.302 199 G CA -0.358 44.941 45.100 0.330 0.000 0.887 199 G HN 1.022 nan 8.290 nan 0.000 0.521 200 T N 1.296 115.989 114.554 0.231 0.000 2.761 200 T HA 0.586 4.936 4.350 -0.000 0.000 0.296 200 T C 0.092 174.826 174.700 0.055 0.000 0.934 200 T CA 0.481 62.651 62.100 0.116 0.000 1.091 200 T CB 1.197 70.120 68.868 0.092 0.000 0.896 200 T HN 0.604 nan 8.240 nan 0.000 0.515 201 T N 1.517 116.022 114.554 -0.081 0.000 2.908 201 T HA 0.591 4.941 4.350 -0.000 0.000 0.290 201 T C 0.871 175.504 174.700 -0.112 0.000 1.034 201 T CA -0.471 61.501 62.100 -0.214 0.000 1.010 201 T CB 1.422 70.058 68.868 -0.386 0.000 1.068 201 T HN 0.570 nan 8.240 nan 0.000 0.481 202 A N 1.783 124.542 122.820 -0.101 0.000 2.303 202 A HA 0.315 4.635 4.320 -0.000 0.000 0.217 202 A C 0.427 177.980 177.584 -0.052 0.000 1.205 202 A CA -0.054 51.952 52.037 -0.052 0.000 0.875 202 A CB 0.059 19.044 19.000 -0.026 0.000 0.910 202 A HN 0.808 nan 8.150 nan 0.000 0.501 203 D N -2.252 118.103 120.400 -0.075 0.000 2.477 203 D HA 0.547 5.187 4.640 -0.000 0.000 0.234 203 D C 0.756 177.017 176.300 -0.065 0.000 1.048 203 D CA 0.013 53.977 54.000 -0.060 0.000 0.959 203 D CB 1.503 42.267 40.800 -0.061 0.000 1.408 203 D HN -0.080 nan 8.370 nan 0.000 0.496 204 A N 0.719 123.511 122.820 -0.048 0.000 1.969 204 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 204 A C 1.944 179.496 177.584 -0.055 0.000 1.169 204 A CA 1.806 53.816 52.037 -0.045 0.000 0.635 204 A CB -1.130 17.851 19.000 -0.033 0.000 0.810 204 A HN 0.697 nan 8.150 nan 0.000 0.445 205 G N -0.805 107.960 108.800 -0.057 0.000 2.650 205 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.214 205 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.214 205 G C 0.648 175.495 174.900 -0.088 0.000 1.136 205 G CA 0.809 45.872 45.100 -0.061 0.000 0.789 205 G HN 0.833 nan 8.290 nan 0.000 0.536 206 N N -0.286 118.343 118.700 -0.117 0.000 2.727 206 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 206 N C 0.865 176.226 175.510 -0.247 0.000 1.040 206 N CA 1.171 54.114 53.050 -0.180 0.000 0.712 206 N CB -1.262 37.142 38.487 -0.138 0.000 0.912 206 N HN 0.389 nan 8.380 nan 0.000 0.545 207 S N -1.546 114.005 115.700 -0.249 0.000 2.787 207 S HA 0.377 4.847 4.470 -0.000 0.000 0.255 207 S C 0.188 174.639 174.600 -0.248 0.000 1.051 207 S CA -0.475 57.583 58.200 -0.236 0.000 1.124 207 S CB 0.102 63.256 63.200 -0.077 0.000 1.104 207 S HN 0.299 nan 8.310 nan 0.000 0.623 208 I N 2.524 122.929 120.570 -0.274 0.000 2.382 208 I HA 0.463 4.633 4.170 -0.000 0.000 0.285 208 I C -1.078 174.942 176.117 -0.161 0.000 1.007 208 I CA -0.800 60.428 61.300 -0.119 0.000 1.142 208 I CB 0.932 38.916 38.000 -0.026 0.000 1.289 208 I HN 0.056 nan 8.210 nan 0.000 0.453 209 F N 4.033 123.996 119.950 0.022 0.000 2.467 209 F HA 0.192 4.719 4.527 -0.000 0.000 0.362 209 F C 1.446 177.263 175.800 0.029 0.000 1.090 209 F CA -0.007 58.007 58.000 0.022 0.000 1.202 209 F CB 0.608 39.620 39.000 0.019 0.000 1.113 209 F HN 0.380 nan 8.300 nan 0.000 0.541 210 T N 2.864 117.521 114.554 0.173 0.000 2.908 210 T HA -0.121 4.229 4.350 -0.000 0.000 0.325 210 T C 0.238 175.008 174.700 0.118 0.000 1.092 210 T CA -0.156 62.011 62.100 0.112 0.000 1.125 210 T CB 0.083 68.998 68.868 0.079 0.000 1.016 210 T HN 0.607 nan 8.240 nan 0.000 0.550 211 N N 0.137 118.891 118.700 0.090 0.000 2.514 211 N HA 0.185 4.925 4.740 -0.000 0.000 0.277 211 N C 0.185 175.731 175.510 0.061 0.000 1.126 211 N CA -0.174 52.922 53.050 0.077 0.000 0.978 211 N CB 0.526 39.051 38.487 0.065 0.000 1.106 211 N HN 0.450 nan 8.380 nan 0.000 0.461 212 T N 1.325 115.910 114.554 0.052 0.000 3.262 212 T HA 0.232 4.582 4.350 -0.000 0.000 0.300 212 T C -0.260 174.459 174.700 0.033 0.000 0.959 212 T CA -0.288 61.837 62.100 0.042 0.000 0.936 212 T CB 0.018 68.913 68.868 0.045 0.000 1.169 212 T HN 0.663 nan 8.240 nan 0.000 0.532 213 A N 1.536 124.373 122.820 0.030 0.000 2.531 213 A HA 0.451 4.771 4.320 -0.000 0.000 0.236 213 A C 0.909 178.525 177.584 0.054 0.000 1.062 213 A CA 0.250 52.300 52.037 0.021 0.000 0.760 213 A CB 0.062 19.070 19.000 0.013 0.000 0.995 213 A HN 0.565 nan 8.150 nan 0.000 0.501 214 S N 1.399 117.144 115.700 0.075 0.000 2.558 214 S HA 0.508 4.978 4.470 -0.000 0.000 0.238 214 S C -0.587 174.128 174.600 0.191 0.000 1.183 214 S CA -0.318 57.944 58.200 0.104 0.000 1.185 214 S CB -0.614 62.631 63.200 0.075 0.000 1.003 214 S HN 1.234 nan 8.310 nan 0.000 0.478 215 F N 1.243 121.198 119.950 0.009 0.000 3.055 215 F HA 0.454 4.981 4.527 -0.000 0.000 0.358 215 F C -0.038 175.765 175.800 0.006 0.000 1.262 215 F CA -0.340 57.664 58.000 0.007 0.000 1.172 215 F CB 0.745 39.748 39.000 0.006 0.000 1.503 215 F HN 0.352 nan 8.300 nan 0.000 0.621 216 S N 5.619 121.448 115.700 0.214 0.000 3.292 216 S HA -0.126 4.344 4.470 -0.000 0.000 0.360 216 S C -2.638 172.058 174.600 0.160 0.000 0.930 216 S CA 0.073 58.360 58.200 0.145 0.000 1.317 216 S CB -1.241 62.008 63.200 0.082 0.000 0.920 216 S HN 0.610 nan 8.310 nan 0.000 0.540 217 P HA 0.492 nan 4.420 nan 0.000 0.275 217 P C 0.473 177.801 177.300 0.048 0.000 1.228 217 P CA 0.040 63.187 63.100 0.077 0.000 0.786 217 P CB 0.868 32.605 31.700 0.062 0.000 0.927 218 A N 3.215 126.053 122.820 0.030 0.000 2.262 218 A HA 0.286 4.606 4.320 -0.000 0.000 0.273 218 A C 0.145 177.736 177.584 0.011 0.000 1.202 218 A CA 0.178 52.219 52.037 0.007 0.000 0.811 218 A CB -0.134 18.850 19.000 -0.027 0.000 1.159 218 A HN 0.643 nan 8.150 nan 0.000 0.505 219 Q N -2.853 116.948 119.800 0.001 0.000 2.418 219 Q HA 0.485 4.825 4.340 -0.000 0.000 0.282 219 Q C 0.340 176.342 176.000 0.003 0.000 1.044 219 Q CA -0.051 55.757 55.803 0.008 0.000 0.813 219 Q CB 2.083 30.826 28.738 0.009 0.000 1.428 219 Q HN 1.839 nan 8.270 nan 0.000 0.402 220 G N -0.115 108.692 108.800 0.011 0.000 2.212 220 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.266 220 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.266 220 G C -0.145 174.766 174.900 0.020 0.000 0.978 220 G CA 0.430 45.537 45.100 0.012 0.000 0.632 220 G HN 0.405 nan 8.290 nan 0.000 0.537 221 V N 0.417 120.345 119.914 0.024 0.000 2.513 221 V HA 0.867 4.987 4.120 -0.000 0.000 0.299 221 V C 0.822 176.975 176.094 0.098 0.000 1.035 221 V CA 0.006 62.338 62.300 0.052 0.000 0.889 221 V CB 1.510 33.332 31.823 -0.001 0.000 0.988 221 V HN 0.851 nan 8.190 nan 0.000 0.440 222 G N 2.212 111.094 108.800 0.136 0.000 3.042 222 G HA2 0.722 4.682 3.960 -0.000 0.000 0.278 222 G HA3 0.722 4.682 3.960 -0.000 0.000 0.278 222 G C -1.575 173.443 174.900 0.198 0.000 1.371 222 G CA -0.731 44.457 45.100 0.147 0.000 1.009 222 G HN 0.559 nan 8.290 nan 0.000 0.523 223 V N 0.157 120.183 119.914 0.187 0.000 2.531 223 V HA 0.550 4.670 4.120 -0.000 0.000 0.301 223 V C -0.345 175.866 176.094 0.195 0.000 1.034 223 V CA -0.575 61.807 62.300 0.137 0.000 0.865 223 V CB 1.458 33.320 31.823 0.065 0.000 0.995 223 V HN 0.844 nan 8.190 nan 0.000 0.424 224 Q N 3.935 123.810 119.800 0.124 0.000 2.377 224 Q HA 0.750 5.090 4.340 -0.000 0.000 0.271 224 Q C -1.815 174.248 176.000 0.104 0.000 1.077 224 Q CA -0.713 55.185 55.803 0.159 0.000 0.820 224 Q CB 2.276 31.070 28.738 0.094 0.000 1.347 224 Q HN 0.695 nan 8.270 nan 0.000 0.444 225 L N 1.449 122.755 121.223 0.138 0.000 2.330 225 L HA 0.674 5.014 4.340 -0.000 0.000 0.271 225 L C -0.364 176.551 176.870 0.076 0.000 1.013 225 L CA -0.788 54.101 54.840 0.083 0.000 0.816 225 L CB 2.285 44.395 42.059 0.086 0.000 1.287 225 L HN 0.656 nan 8.230 nan 0.000 0.435 226 T N 1.490 116.075 114.554 0.052 0.000 2.952 226 T HA 0.384 4.734 4.350 -0.000 0.000 0.305 226 T C -1.037 173.692 174.700 0.049 0.000 1.064 226 T CA -0.723 61.404 62.100 0.045 0.000 1.008 226 T CB 1.489 70.374 68.868 0.029 0.000 1.078 226 T HN 0.640 nan 8.240 nan 0.000 0.459 227 R N 2.852 123.388 120.500 0.059 0.000 2.288 227 R HA 0.438 4.778 4.340 -0.000 0.000 0.326 227 R C -0.697 175.630 176.300 0.045 0.000 0.959 227 R CA -0.787 55.354 56.100 0.067 0.000 0.834 227 R CB 0.118 30.484 30.300 0.110 0.000 1.157 227 R HN 0.515 nan 8.270 nan 0.000 0.470 228 N N 2.560 121.281 118.700 0.035 0.000 2.725 228 N HA -0.244 4.496 4.740 -0.000 0.000 0.280 228 N C 1.105 176.629 175.510 0.023 0.000 1.017 228 N CA 1.836 54.901 53.050 0.026 0.000 0.813 228 N CB -1.019 37.483 38.487 0.025 0.000 0.931 228 N HN 1.125 nan 8.380 nan 0.000 0.570 229 G N -1.643 107.170 108.800 0.022 0.000 2.377 229 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.250 229 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.250 229 G C 0.300 175.213 174.900 0.022 0.000 1.039 229 G CA 0.785 45.897 45.100 0.020 0.000 0.625 229 G HN 0.611 nan 8.290 nan 0.000 0.526 230 T N 2.214 116.783 114.554 0.025 0.000 2.743 230 T HA 0.586 4.936 4.350 -0.000 0.000 0.293 230 T C 0.829 175.546 174.700 0.029 0.000 0.945 230 T CA -0.333 61.781 62.100 0.022 0.000 1.030 230 T CB 1.352 70.231 68.868 0.019 0.000 0.912 230 T HN 0.333 nan 8.240 nan 0.000 0.483 231 I N 3.759 124.343 120.570 0.024 0.000 2.634 231 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 231 I C 0.212 176.347 176.117 0.030 0.000 1.124 231 I CA -0.036 61.284 61.300 0.032 0.000 1.417 231 I CB 0.576 38.588 38.000 0.021 0.000 1.396 231 I HN 0.478 nan 8.210 nan 0.000 0.571 232 I N 8.087 128.691 120.570 0.057 0.000 2.359 232 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 232 I C -2.267 173.894 176.117 0.072 0.000 1.018 232 I CA -1.884 59.448 61.300 0.054 0.000 1.173 232 I CB 1.019 39.074 38.000 0.092 0.000 1.326 232 I HN 0.261 nan 8.210 nan 0.000 0.462 233 P HA 0.199 nan 4.420 nan 0.000 0.274 233 P C -0.296 177.021 177.300 0.029 0.000 1.256 233 P CA -0.386 62.705 63.100 -0.014 0.000 0.795 233 P CB 0.656 32.328 31.700 -0.046 0.000 1.038 234 A N 0.919 123.742 122.820 0.006 0.000 2.366 234 A HA 0.199 4.519 4.320 -0.000 0.000 0.249 234 A C 0.455 178.046 177.584 0.012 0.000 1.084 234 A CA -0.116 51.982 52.037 0.102 0.000 0.794 234 A CB -1.295 17.724 19.000 0.032 0.000 1.034 234 A HN 0.761 nan 8.150 nan 0.000 0.491 235 N N -1.093 117.608 118.700 0.002 0.000 2.693 235 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 235 N C -0.411 174.995 175.510 -0.174 0.000 1.119 235 N CA 1.328 54.246 53.050 -0.219 0.000 0.717 235 N CB -1.252 37.097 38.487 -0.229 0.000 1.071 235 N HN 0.815 nan 8.380 nan 0.000 0.555 236 N N 0.136 118.787 118.700 -0.081 0.000 2.558 236 N HA 0.201 4.941 4.740 -0.000 0.000 0.242 236 N C -1.080 174.372 175.510 -0.097 0.000 0.979 236 N CA -0.414 52.581 53.050 -0.091 0.000 0.931 236 N CB 0.876 39.319 38.487 -0.074 0.000 1.122 236 N HN 0.010 nan 8.380 nan 0.000 0.508 237 T N 2.538 117.044 114.554 -0.081 0.000 2.831 237 T HA 0.052 4.402 4.350 -0.000 0.000 0.291 237 T C 0.082 174.659 174.700 -0.204 0.000 0.981 237 T CA -0.052 61.996 62.100 -0.086 0.000 1.174 237 T CB 0.223 69.086 68.868 -0.008 0.000 0.929 237 T HN 0.222 nan 8.240 nan 0.000 0.532 238 V N 4.365 124.017 119.914 -0.438 0.000 2.383 238 V HA 0.206 4.326 4.120 -0.000 0.000 0.275 238 V C 0.696 176.642 176.094 -0.246 0.000 1.036 238 V CA -0.542 61.497 62.300 -0.434 0.000 0.889 238 V CB 1.566 32.945 31.823 -0.740 0.000 0.985 238 V HN 0.907 nan 8.190 nan 0.000 0.459 239 S N 4.513 120.156 115.700 -0.094 0.000 2.488 239 S HA 0.357 4.827 4.470 -0.000 0.000 0.278 239 S C 0.898 175.524 174.600 0.044 0.000 1.259 239 S CA -0.348 57.844 58.200 -0.013 0.000 1.061 239 S CB 0.294 63.487 63.200 -0.012 0.000 0.910 239 S HN 0.611 nan 8.310 nan 0.000 0.491 240 L N 4.198 125.471 121.223 0.083 0.000 2.590 240 L HA 0.329 4.669 4.340 -0.000 0.000 0.227 240 L C 1.412 178.320 176.870 0.063 0.000 1.099 240 L CA 0.304 55.206 54.840 0.103 0.000 0.872 240 L CB -0.643 41.502 42.059 0.144 0.000 1.088 240 L HN 0.929 nan 8.230 nan 0.000 0.479 241 G N 0.663 109.490 108.800 0.044 0.000 2.542 241 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.235 241 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.235 241 G C -0.167 174.751 174.900 0.031 0.000 1.286 241 G CA -0.346 44.773 45.100 0.032 0.000 0.904 241 G HN 0.409 nan 8.290 nan 0.000 0.577 242 A N -0.786 122.051 122.820 0.028 0.000 2.320 242 A HA 0.673 4.993 4.320 -0.000 0.000 0.287 242 A C 0.097 177.698 177.584 0.030 0.000 1.181 242 A CA 0.285 52.337 52.037 0.026 0.000 0.831 242 A CB 0.969 19.984 19.000 0.025 0.000 1.102 242 A HN 1.817 nan 8.150 nan 0.000 0.513 243 V N 3.141 123.072 119.914 0.028 0.000 2.448 243 V HA 0.687 4.807 4.120 -0.000 0.000 0.295 243 V C 0.859 176.976 176.094 0.038 0.000 1.025 243 V CA 0.228 62.548 62.300 0.033 0.000 0.859 243 V CB 1.235 33.072 31.823 0.023 0.000 0.988 243 V HN 1.156 nan 8.190 nan 0.000 0.431 244 G N 2.410 111.238 108.800 0.047 0.000 3.175 244 G HA2 0.382 4.342 3.960 -0.000 0.000 0.153 244 G HA3 0.382 4.342 3.960 -0.000 0.000 0.153 244 G C 1.024 175.975 174.900 0.085 0.000 1.216 244 G CA 0.571 45.703 45.100 0.054 0.000 0.943 244 G HN 0.575 nan 8.290 nan 0.000 0.611 245 T N -0.169 114.426 114.554 0.068 0.000 2.759 245 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 245 T C 1.664 176.380 174.700 0.027 0.000 1.042 245 T CA 1.394 63.533 62.100 0.066 0.000 1.140 245 T CB -0.285 68.596 68.868 0.021 0.000 0.864 245 T HN 0.413 nan 8.240 nan 0.000 0.455 246 S N 1.633 117.345 115.700 0.020 0.000 2.455 246 S HA 0.542 5.012 4.470 -0.000 0.000 0.278 246 S C 0.358 174.973 174.600 0.026 0.000 1.216 246 S CA -0.860 57.337 58.200 -0.004 0.000 1.055 246 S CB -0.201 62.998 63.200 -0.002 0.000 0.939 246 S HN 0.612 nan 8.310 nan 0.000 0.494 247 A N 5.258 128.083 122.820 0.008 0.000 2.561 247 A HA 0.254 4.574 4.320 -0.000 0.000 0.251 247 A C 0.167 177.776 177.584 0.042 0.000 1.062 247 A CA -0.087 51.986 52.037 0.061 0.000 0.761 247 A CB -0.209 18.799 19.000 0.013 0.000 0.986 247 A HN 0.797 nan 8.150 nan 0.000 0.510 248 V N 4.118 124.063 119.914 0.051 0.000 2.406 248 V HA 0.259 4.379 4.120 -0.000 0.000 0.272 248 V C 1.004 177.116 176.094 0.031 0.000 1.043 248 V CA -0.063 62.260 62.300 0.038 0.000 0.915 248 V CB 1.220 33.071 31.823 0.046 0.000 0.988 248 V HN 1.009 nan 8.190 nan 0.000 0.466 249 S N 4.202 119.915 115.700 0.022 0.000 2.585 249 S HA 0.320 4.790 4.470 -0.000 0.000 0.273 249 S C 0.893 175.501 174.600 0.013 0.000 1.339 249 S CA -0.465 57.742 58.200 0.013 0.000 1.028 249 S CB 0.558 63.763 63.200 0.008 0.000 0.906 249 S HN 0.639 nan 8.310 nan 0.000 0.528 250 L N 3.204 124.421 121.223 -0.010 0.000 2.567 250 L HA 0.246 4.586 4.340 -0.000 0.000 0.225 250 L C 1.651 178.528 176.870 0.012 0.000 1.119 250 L CA 0.398 55.221 54.840 -0.028 0.000 0.871 250 L CB -0.736 41.220 42.059 -0.171 0.000 1.036 250 L HN 1.058 nan 8.230 nan 0.000 0.459 251 G N 1.765 110.570 108.800 0.008 0.000 2.338 251 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.296 251 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.296 251 G C 0.052 174.961 174.900 0.016 0.000 1.040 251 G CA 0.002 45.111 45.100 0.015 0.000 1.004 251 G HN 0.257 nan 8.290 nan 0.000 0.509 252 L N 0.253 121.477 121.223 0.001 0.000 2.349 252 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 252 L C 0.675 177.539 176.870 -0.010 0.000 1.115 252 L CA -0.251 54.589 54.840 0.000 0.000 0.820 252 L CB 1.312 43.358 42.059 -0.023 0.000 1.135 252 L HN 0.172 nan 8.230 nan 0.000 0.445 253 T N 1.713 116.263 114.554 -0.006 0.000 2.863 253 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 253 T C -0.215 174.462 174.700 -0.039 0.000 1.009 253 T CA -0.555 61.532 62.100 -0.023 0.000 0.989 253 T CB 1.912 70.772 68.868 -0.013 0.000 1.004 253 T HN 0.663 nan 8.240 nan 0.000 0.455 254 A N 3.788 126.562 122.820 -0.076 0.000 2.309 254 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 254 A C 0.017 177.505 177.584 -0.160 0.000 1.165 254 A CA -0.647 51.319 52.037 -0.118 0.000 0.821 254 A CB 0.286 19.180 19.000 -0.176 0.000 1.102 254 A HN 0.854 nan 8.150 nan 0.000 0.500 255 N N 0.371 118.978 118.700 -0.154 0.000 2.455 255 N HA 0.392 5.132 4.740 -0.000 0.000 0.278 255 N C -1.789 173.611 175.510 -0.183 0.000 1.291 255 N CA -0.345 52.606 53.050 -0.165 0.000 0.780 255 N CB 1.368 39.836 38.487 -0.031 0.000 1.520 255 N HN 0.595 nan 8.380 nan 0.000 0.486 256 Y N 0.396 120.717 120.300 0.036 0.000 2.323 256 Y HA 0.599 5.149 4.550 -0.000 0.000 0.331 256 Y C 0.424 176.347 175.900 0.037 0.000 1.092 256 Y CA -0.582 57.541 58.100 0.037 0.000 1.150 256 Y CB 1.497 39.977 38.460 0.032 0.000 1.200 256 Y HN 0.556 nan 8.280 nan 0.000 0.472 257 A N 3.535 126.481 122.820 0.209 0.000 2.498 257 A HA 0.733 5.053 4.320 -0.000 0.000 0.298 257 A C -0.913 176.731 177.584 0.101 0.000 1.075 257 A CA -1.139 50.972 52.037 0.122 0.000 0.714 257 A CB 1.424 20.474 19.000 0.084 0.000 1.299 257 A HN 0.826 nan 8.150 nan 0.000 0.407 258 R N 0.188 120.727 120.500 0.066 0.000 2.459 258 R HA 0.511 4.851 4.340 -0.000 0.000 0.281 258 R C -0.050 176.270 176.300 0.034 0.000 1.050 258 R CA 0.156 56.283 56.100 0.046 0.000 1.055 258 R CB 0.851 31.170 30.300 0.032 0.000 1.045 258 R HN 0.766 nan 8.270 nan 0.000 0.495 259 T N -0.715 113.856 114.554 0.029 0.000 3.043 259 T HA 0.293 4.643 4.350 -0.000 0.000 0.272 259 T C 0.635 175.342 174.700 0.012 0.000 0.990 259 T CA 0.063 62.174 62.100 0.019 0.000 0.897 259 T CB 1.082 69.967 68.868 0.028 0.000 1.111 259 T HN 0.834 nan 8.240 nan 0.000 0.529 260 G N 0.614 109.421 108.800 0.011 0.000 2.570 260 G HA2 0.477 4.437 3.960 -0.000 0.000 0.072 260 G HA3 0.477 4.437 3.960 -0.000 0.000 0.072 260 G C 0.002 174.906 174.900 0.007 0.000 1.030 260 G CA -0.034 45.070 45.100 0.008 0.000 1.277 260 G HN 0.375 nan 8.290 nan 0.000 0.559 261 G N -0.218 108.586 108.800 0.006 0.000 2.574 261 G HA2 0.499 4.459 3.960 -0.000 0.000 0.248 261 G HA3 0.499 4.459 3.960 -0.000 0.000 0.248 261 G C 0.426 175.329 174.900 0.004 0.000 1.422 261 G CA 0.554 45.657 45.100 0.005 0.000 1.051 261 G HN 1.120 nan 8.290 nan 0.000 0.560 262 Q N -0.498 119.304 119.800 0.003 0.000 2.549 262 Q HA -0.014 4.326 4.340 -0.000 0.000 0.347 262 Q C -0.569 175.431 176.000 -0.000 0.000 1.081 262 Q CA -0.115 55.690 55.803 0.002 0.000 1.093 262 Q CB 0.193 28.932 28.738 0.002 0.000 1.067 262 Q HN 0.076 nan 8.270 nan 0.000 0.398 263 V N 4.323 124.235 119.914 -0.003 0.000 2.555 263 V HA 0.172 4.292 4.120 -0.000 0.000 0.286 263 V C 0.348 176.434 176.094 -0.013 0.000 1.044 263 V CA 0.157 62.451 62.300 -0.011 0.000 1.026 263 V CB 1.442 33.255 31.823 -0.017 0.000 0.981 263 V HN 0.929 nan 8.190 nan 0.000 0.480 264 T N 4.450 118.995 114.554 -0.015 0.000 2.863 264 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 264 T C 0.025 174.714 174.700 -0.018 0.000 1.009 264 T CA -0.128 61.966 62.100 -0.010 0.000 0.989 264 T CB 1.570 70.437 68.868 -0.001 0.000 1.004 264 T HN 0.931 nan 8.240 nan 0.000 0.455 265 A N 1.920 124.734 122.820 -0.010 0.000 2.425 265 A HA 0.798 5.118 4.320 -0.000 0.000 0.242 265 A C 0.865 178.451 177.584 0.004 0.000 1.077 265 A CA 0.549 52.580 52.037 -0.009 0.000 0.781 265 A CB -0.293 18.710 19.000 0.005 0.000 1.020 265 A HN 1.349 nan 8.150 nan 0.000 0.494 266 G N 0.876 109.678 108.800 0.003 0.000 2.352 266 G HA2 0.205 4.165 3.960 -0.000 0.000 0.283 266 G HA3 0.205 4.165 3.960 -0.000 0.000 0.283 266 G C -1.368 173.547 174.900 0.025 0.000 1.308 266 G CA -0.926 44.196 45.100 0.036 0.000 0.892 266 G HN 0.790 nan 8.290 nan 0.000 0.504 267 N N -0.272 118.461 118.700 0.055 0.000 2.529 267 N HA 0.468 5.208 4.740 -0.000 0.000 0.278 267 N C -0.398 175.118 175.510 0.011 0.000 1.146 267 N CA -0.073 52.984 53.050 0.012 0.000 0.980 267 N CB 2.036 40.504 38.487 -0.032 0.000 1.124 267 N HN 0.438 nan 8.380 nan 0.000 0.458 268 V N 2.197 122.121 119.914 0.016 0.000 2.350 268 V HA 0.335 4.455 4.120 -0.000 0.000 0.285 268 V C -0.311 175.818 176.094 0.058 0.000 1.014 268 V CA -0.652 61.687 62.300 0.065 0.000 0.831 268 V CB 0.940 32.858 31.823 0.158 0.000 1.000 268 V HN 0.541 nan 8.190 nan 0.000 0.433 269 Q N 2.838 122.658 119.800 0.035 0.000 2.304 269 Q HA 0.728 5.068 4.340 -0.000 0.000 0.270 269 Q C -0.587 175.425 176.000 0.020 0.000 1.035 269 Q CA -0.373 55.435 55.803 0.008 0.000 0.781 269 Q CB 2.703 31.423 28.738 -0.030 0.000 1.261 269 Q HN 0.879 nan 8.270 nan 0.000 0.444 270 S N 1.964 117.668 115.700 0.006 0.000 2.595 270 S HA 0.797 5.267 4.470 -0.000 0.000 0.281 270 S C -1.227 173.350 174.600 -0.039 0.000 1.117 270 S CA -0.612 57.592 58.200 0.006 0.000 0.873 270 S CB 1.198 64.425 63.200 0.046 0.000 1.108 270 S HN 0.466 nan 8.310 nan 0.000 0.477 271 I N 2.141 122.686 120.570 -0.042 0.000 2.418 271 I HA 0.546 4.716 4.170 -0.000 0.000 0.287 271 I C -0.849 175.196 176.117 -0.120 0.000 1.008 271 I CA -0.289 60.971 61.300 -0.068 0.000 1.104 271 I CB 1.568 39.550 38.000 -0.030 0.000 1.264 271 I HN 0.681 nan 8.210 nan 0.000 0.438 272 I N 4.707 125.155 120.570 -0.205 0.000 2.569 272 I HA 0.589 4.759 4.170 -0.000 0.000 0.296 272 I C 0.612 176.621 176.117 -0.179 0.000 1.028 272 I CA -0.498 60.601 61.300 -0.335 0.000 1.082 272 I CB 2.042 39.661 38.000 -0.634 0.000 1.264 272 I HN 0.624 nan 8.210 nan 0.000 0.429 273 G N 4.083 112.828 108.800 -0.092 0.000 2.476 273 G HA2 0.567 4.527 3.960 -0.000 0.000 0.286 273 G HA3 0.567 4.527 3.960 -0.000 0.000 0.286 273 G C -0.987 173.881 174.900 -0.054 0.000 1.177 273 G CA -0.266 44.812 45.100 -0.037 0.000 0.870 273 G HN 0.363 nan 8.290 nan 0.000 0.528 274 V N 0.863 120.738 119.914 -0.064 0.000 2.445 274 V HA 0.314 4.434 4.120 -0.000 0.000 0.283 274 V C -0.173 175.801 176.094 -0.201 0.000 1.014 274 V CA -0.724 61.495 62.300 -0.135 0.000 0.852 274 V CB 1.369 33.103 31.823 -0.148 0.000 1.021 274 V HN 0.757 nan 8.190 nan 0.000 0.435 275 T N 5.585 119.913 114.554 -0.377 0.000 2.744 275 T HA 0.601 4.951 4.350 -0.000 0.000 0.291 275 T C -0.442 174.001 174.700 -0.428 0.000 0.957 275 T CA 0.033 61.881 62.100 -0.421 0.000 1.002 275 T CB 0.310 68.666 68.868 -0.854 0.000 0.919 275 T HN 0.277 nan 8.240 nan 0.000 0.468 276 F N 2.384 122.243 119.950 -0.152 0.000 2.408 276 F HA 0.498 5.025 4.527 -0.000 0.000 0.344 276 F C 0.237 175.939 175.800 -0.163 0.000 1.112 276 F CA -0.776 57.136 58.000 -0.146 0.000 1.096 276 F CB 1.215 40.129 39.000 -0.145 0.000 1.129 276 F HN 0.188 nan 8.300 nan 0.000 0.486 277 V N 4.284 124.157 119.914 -0.069 0.000 2.417 277 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 277 V C -0.767 175.248 176.094 -0.131 0.000 1.024 277 V CA -1.141 61.157 62.300 -0.004 0.000 0.861 277 V CB 1.001 32.847 31.823 0.038 0.000 0.985 277 V HN 0.475 nan 8.190 nan 0.000 0.436 278 Y N 2.596 122.934 120.300 0.063 0.000 2.308 278 Y HA 0.366 4.916 4.550 -0.000 0.000 0.329 278 Y C 0.731 176.657 175.900 0.044 0.000 1.111 278 Y CA 0.112 58.242 58.100 0.049 0.000 1.179 278 Y CB 0.911 39.389 38.460 0.030 0.000 1.201 278 Y HN 0.618 nan 8.280 nan 0.000 0.483 279 Q N 0.000 119.879 119.800 0.132 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.860 55.803 0.095 0.000 1.022 279 Q CB 0.000 28.774 28.738 0.059 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481