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_F 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 -0.960 0.000 2.599 2 A HA 0.917 5.237 4.320 0.000 0.000 0.290 2 A C -1.699 175.336 177.584 -0.915 0.000 1.101 2 A CA -0.564 51.113 52.037 -0.600 0.000 0.674 2 A CB 1.472 20.288 19.000 -0.307 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 -0.665 173.495 174.090 0.116 0.000 1.356 3 c CA -0.734 55.478 56.329 -0.195 0.000 1.359 3 c CB 2.138 44.622 42.510 -0.044 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 -1.361 175.368 176.600 0.214 0.000 1.025 4 K CA -0.263 56.152 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 0.092 114.770 114.554 0.207 0.000 2.925 5 T HA 0.424 4.774 4.350 0.000 0.000 0.285 5 T C 1.099 175.919 174.700 0.199 0.000 1.021 5 T CA 0.050 62.256 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 2.563 125.536 122.820 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 1.454 53.595 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 -0.215 118.554 118.700 0.116 0.000 2.421 7 N HA 0.167 4.907 4.740 0.000 0.000 0.201 7 N C 1.087 176.649 175.510 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 0.256 109.101 108.800 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 45.861 45.100 0.057 0.000 0.798 8 G HN 0.314 nan 8.290 nan 0.000 0.507 9 T N 0.843 115.458 114.554 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 70.590 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 -0.374 177.238 177.584 0.047 0.000 1.122 10 A CA -0.837 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 2.213 122.817 120.570 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 2.360 40.298 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 0.133 120.675 120.570 -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 36.801 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 4.289 3.960 0.000 0.000 0.207 14 G HA3 0.328 4.289 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 0.541 45.014 45.100 -1.045 0.000 0.800 14 G HN 0.803 nan 8.290 nan 0.000 0.523 15 G N -2.068 106.077 108.800 -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 0.306 174.619 174.900 -0.979 0.000 1.324 15 G CA 0.001 44.142 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 0.632 4.592 3.960 0.000 0.000 0.250 16 G HA3 0.632 4.592 3.960 0.000 0.000 0.250 16 G C -0.048 174.585 174.900 -0.445 0.000 1.340 16 G CA 1.080 45.894 45.100 -0.475 0.000 1.056 16 G HN 2.921 nan 8.290 nan 0.000 0.471 17 S N -0.873 114.615 115.700 -0.353 0.000 2.627 17 S HA 1.064 5.535 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 1.387 124.046 122.820 -0.268 0.000 2.601 18 A HA 0.735 5.055 4.320 0.000 0.000 0.291 18 A C -1.730 175.886 177.584 0.055 0.000 1.075 18 A CA -0.944 51.047 52.037 -0.077 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 -0.982 174.389 175.510 -0.232 0.000 1.083 19 N CA -0.179 52.826 53.050 -0.076 0.000 0.951 19 N CB 1.717 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 2.679 122.460 119.914 -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 -0.345 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 3.978 124.366 120.300 0.146 0.000 2.504 21 Y HA 0.577 5.127 4.550 0.000 0.000 0.339 21 Y C 0.292 176.240 175.900 0.080 0.000 0.974 21 Y CA -1.022 57.150 58.100 0.120 0.000 1.232 21 Y CB 1.540 40.044 38.460 0.075 0.000 1.108 21 Y HN 0.546 nan 8.280 nan 0.000 0.509 22 V N 0.181 120.204 119.914 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 61.326 62.300 0.097 0.000 0.913 22 V CB 1.779 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 0.772 122.006 121.223 0.019 0.000 2.365 24 L HA 0.595 4.936 4.340 0.000 0.000 0.267 24 L C 0.848 177.720 176.870 0.004 0.000 1.033 24 L CA -1.313 53.525 54.840 -0.003 0.000 0.802 24 L CB 0.754 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 1.611 124.430 122.820 -0.003 0.000 2.566 25 A HA 0.166 4.486 4.320 0.000 0.000 0.245 25 A C -1.632 175.970 177.584 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 18.588 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 -0.049 177.280 177.300 0.048 0.000 1.156 26 P CA 0.805 63.929 63.100 0.040 0.000 0.787 26 P CB 0.131 31.850 31.700 0.031 0.000 0.802 27 V N 0.627 120.569 119.914 0.047 0.000 2.482 27 V HA 0.281 4.401 4.120 0.000 0.000 0.295 27 V C -0.480 175.648 176.094 0.055 0.000 1.026 27 V CA -0.690 61.638 62.300 0.048 0.000 0.856 27 V CB 2.758 34.600 31.823 0.031 0.000 1.001 27 V HN -0.322 nan 8.190 nan 0.000 0.424 28 V N 4.664 124.621 119.914 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 61.414 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 2.314 121.030 118.700 0.026 0.000 2.508 29 N HA 0.189 4.929 4.740 0.000 0.000 0.264 29 N C 1.391 176.894 175.510 -0.011 0.000 1.216 29 N CA -0.176 52.874 53.050 -0.000 0.000 0.943 29 N CB 2.021 40.506 38.487 -0.003 0.000 1.113 29 N HN 0.378 nan 8.380 nan 0.000 0.447 30 V N 1.803 121.695 119.914 -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 64.754 62.300 -0.051 0.000 1.047 30 V CB -0.965 30.828 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 3.915 3.960 0.000 0.000 0.216 31 G HA3 -0.046 3.915 3.960 0.000 0.000 0.216 31 G C 0.690 175.607 174.900 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 0.607 119.369 118.700 0.102 0.000 2.438 33 N HA 0.295 5.035 4.740 0.000 0.000 0.282 33 N C -1.324 174.237 175.510 0.086 0.000 1.037 33 N CA -0.500 52.625 53.050 0.126 0.000 0.942 33 N CB 0.900 39.484 38.487 0.162 0.000 1.136 33 N HN 0.268 nan 8.380 nan 0.000 0.481 34 L N 4.142 125.415 121.223 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 6.077 125.875 119.914 -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 3.740 123.435 119.914 -0.364 0.000 2.284 36 V HA 0.297 4.417 4.120 0.000 0.000 0.274 36 V C -0.145 175.786 176.094 -0.271 0.000 1.023 36 V CA -0.545 61.601 62.300 -0.256 0.000 0.808 36 V CB 1.315 32.997 31.823 -0.234 0.000 1.035 36 V HN 0.839 nan 8.190 nan 0.000 0.445 37 D N 4.164 124.430 120.400 -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 53.857 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 2.433 123.535 121.223 -0.201 0.000 2.591 38 L HA 0.002 4.343 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 0.174 54.901 54.840 -0.190 0.000 0.880 38 L CB -0.039 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 -2.882 112.676 115.700 -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 0.834 58.865 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 1.624 116.034 114.554 -0.240 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 0.628 nan 8.240 nan 0.000 0.532 41 Q N -0.353 119.330 119.800 -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 30.079 28.738 -0.001 0.000 1.136 41 Q HN 0.404 nan 8.270 nan 0.000 0.491 42 I N 1.457 121.708 120.570 -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 -0.144 nan 8.210 nan 0.000 0.444 43 F N 4.615 124.467 119.950 -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 -1.653 173.563 175.328 -0.188 0.000 1.233 45 H CA -0.385 55.590 56.048 -0.120 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 1.717 122.195 120.400 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 1.163 55.067 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 -0.405 119.936 120.300 0.070 0.000 2.512 48 Y HA 0.191 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 -1.313 56.797 58.100 0.017 0.000 1.139 48 Y CB 1.630 40.071 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 0.508 177.854 177.300 0.076 0.000 1.150 49 P CA 1.336 64.491 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 -0.209 120.038 120.200 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 -0.964 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 -2.214 112.374 114.554 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 2.527 123.105 120.570 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 1.330 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 3.894 118.417 114.554 -0.052 0.000 2.807 53 T HA 0.312 4.662 4.350 0.000 0.000 0.279 53 T C -0.510 173.983 174.700 -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 1.760 122.009 120.400 -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 1.168 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 0.284 120.569 120.300 -0.024 0.000 2.328 55 Y HA 0.459 5.009 4.550 0.000 0.000 0.333 55 Y C -0.124 175.768 175.900 -0.014 0.000 0.958 55 Y CA -0.966 57.150 58.100 0.027 0.000 1.167 55 Y CB 1.757 40.234 38.460 0.028 0.000 1.151 55 Y HN -0.048 nan 8.280 nan 0.000 0.470 56 V N 3.133 123.223 119.914 0.294 0.000 2.588 56 V HA 0.521 4.641 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 61.949 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 4.243 118.977 114.554 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 1.377 178.211 176.870 -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 3.964 123.815 119.800 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 1.521 57.353 55.803 0.048 0.000 0.840 59 Q CB 0.233 29.016 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 -0.449 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 1.907 124.450 122.820 -0.462 0.000 2.337 63 A HA 0.878 5.198 4.320 0.000 0.000 0.329 63 A C -1.652 175.662 177.584 -0.450 0.000 1.146 63 A CA -0.461 51.450 52.037 -0.209 0.000 0.800 63 A CB 0.577 19.417 19.000 -0.266 0.000 1.220 63 A HN 0.739 nan 8.150 nan 0.000 0.472 64 Y N 0.231 120.541 120.300 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 0.253 58.354 58.100 0.003 0.000 1.065 64 Y CB 1.678 40.124 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 0.730 45.911 45.100 0.135 0.000 1.004 65 G HN 1.396 nan 8.290 nan 0.000 0.548 66 G N -1.011 107.873 108.800 0.140 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 1.095 nan 8.290 nan 0.000 0.553 67 V N 0.167 120.198 119.914 0.194 0.000 2.667 67 V HA -0.035 4.085 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 1.305 63.714 62.300 0.182 0.000 1.083 67 V CB 0.030 31.885 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 41.761 42.059 -0.055 0.000 0.942 68 L HN 0.412 nan 8.230 nan 0.000 0.452 69 S N -1.631 114.120 115.700 0.084 0.000 2.456 69 S HA 0.056 4.526 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 -1.226 174.162 175.510 -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 0.468 4.995 4.527 0.000 0.000 0.314 71 F C 0.352 176.188 175.800 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 0.612 116.483 115.700 0.286 0.000 2.632 72 S HA 1.004 5.474 4.470 0.000 0.000 0.289 72 S C -0.613 174.127 174.600 0.234 0.000 1.115 72 S CA 0.077 58.395 58.200 0.195 0.000 0.889 72 S CB 2.121 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 4.413 3.960 0.000 0.000 0.289 73 G HA3 0.453 4.413 3.960 0.000 0.000 0.289 73 G C -0.670 174.376 174.900 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 -2.973 111.714 114.554 0.221 0.000 2.907 74 T HA 0.791 5.141 4.350 0.000 0.000 0.290 74 T C -1.055 173.751 174.700 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 0.806 120.827 119.914 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 -0.899 61.463 62.300 0.104 0.000 0.859 75 V CB 1.385 33.222 31.823 0.024 0.000 0.988 75 V HN 1.024 nan 8.190 nan 0.000 0.431 76 K N 5.783 126.286 120.400 0.170 0.000 2.240 76 K HA 0.364 4.685 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 55.777 56.287 0.136 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 3.433 123.787 120.300 0.090 0.000 2.338 77 Y HA 0.147 4.697 4.550 0.000 0.000 0.328 77 Y C -0.134 175.790 175.900 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 1.852 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 2.251 nan 8.310 nan 0.000 0.496 79 G N -0.687 108.054 108.800 -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 0.379 45.433 45.100 -0.077 0.000 0.621 79 G HN 1.521 nan 8.290 nan 0.000 0.524 80 S N -0.094 115.583 115.700 -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 -0.162 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 1.706 117.119 115.700 -0.478 0.000 2.437 81 S HA 0.641 5.111 4.470 0.000 0.000 0.305 81 S C -1.312 172.884 174.600 -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 -2.748 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 0.071 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 32.198 31.700 0.116 0.000 0.901 84 F N 3.597 123.589 119.950 0.071 0.000 2.529 84 F HA 0.517 5.044 4.527 0.000 0.000 0.320 84 F C -2.444 173.376 175.800 0.033 0.000 1.118 84 F CA -2.943 55.088 58.000 0.052 0.000 0.915 84 F CB 1.064 40.098 39.000 0.056 0.000 1.161 84 F HN 0.233 nan 8.300 nan 0.000 0.445 85 P HA 0.049 nan 4.420 nan 0.000 0.267 85 P C -0.707 176.442 177.300 -0.253 0.000 1.195 85 P CA 0.177 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 -2.435 112.069 114.554 -0.083 0.000 2.904 86 T HA 0.301 4.651 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 -0.136 61.992 62.100 0.047 0.000 1.075 86 T CB 0.500 69.419 68.868 0.084 0.000 0.986 86 T HN 0.491 nan 8.240 nan 0.000 0.523 87 T N -1.888 112.682 114.554 0.025 0.000 3.040 87 T HA 0.397 4.747 4.350 0.000 0.000 0.250 87 T C 0.651 175.351 174.700 -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 0.958 121.114 120.200 -0.074 0.000 2.351 89 E HA 0.310 4.660 4.350 0.000 0.000 0.266 89 E C 0.127 176.631 176.600 -0.161 0.000 1.031 89 E CA -0.043 56.300 56.400 -0.095 0.000 0.911 89 E CB 0.505 30.179 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 -1.197 60.702 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 0.216 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 0.296 0.000 2.769 93 V HA 0.461 4.581 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 0.581 nan 8.190 nan 0.000 0.433 94 V N 1.686 121.723 119.914 0.205 0.000 2.427 94 V HA 0.617 4.737 4.120 0.000 0.000 0.286 94 V C -1.247 174.902 176.094 0.093 0.000 1.034 94 V CA -0.667 61.767 62.300 0.224 0.000 0.893 94 V CB 0.974 32.914 31.823 0.195 0.000 0.982 94 V HN 0.661 nan 8.190 nan 0.000 0.452 95 Y N 4.002 124.366 120.300 0.107 0.000 2.328 95 Y HA 0.482 5.032 4.550 0.000 0.000 0.336 95 Y C 0.875 176.842 175.900 0.110 0.000 0.960 95 Y CA -0.884 57.308 58.100 0.154 0.000 1.134 95 Y CB 1.895 40.537 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 0.189 0.000 2.547 96 N HA 0.274 5.014 4.740 0.000 0.000 0.285 96 N C -0.929 174.647 175.510 0.109 0.000 1.600 96 N CA -0.330 52.795 53.050 0.126 0.000 0.872 96 N CB 0.984 39.514 38.487 0.072 0.000 1.412 96 N HN 0.288 nan 8.380 nan 0.000 0.489 97 S N 0.029 115.821 115.700 0.152 0.000 2.541 97 S HA 0.365 4.835 4.470 0.000 0.000 0.271 97 S C 0.325 174.998 174.600 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 0.869 121.387 120.500 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 0.551 56.606 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 1.264 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 3.138 123.597 120.400 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 0.675 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 2.841 123.437 120.400 0.326 0.000 2.267 101 K HA 0.585 4.905 4.320 0.000 0.000 0.246 101 K C -2.908 173.934 176.600 0.404 0.000 0.954 101 K CA -1.815 54.660 56.287 0.313 0.000 0.824 101 K CB 1.940 34.551 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 4.553 125.761 121.300 -0.154 0.000 2.316 103 W HA 0.347 5.007 4.660 0.000 0.000 0.308 103 W C -2.766 173.744 176.519 -0.016 0.000 1.106 103 W CA -3.263 54.113 57.345 0.050 0.000 1.262 103 W CB 0.142 29.648 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 -0.562 176.583 177.300 -0.259 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 -0.211 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 0.076 176.008 176.094 -0.270 0.000 1.028 105 V CA -0.700 61.365 62.300 -0.393 0.000 0.860 105 V CB 1.888 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 5.226 127.954 122.820 -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 42.407 42.059 -0.500 0.000 1.214 107 L HN 0.618 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 -0.394 57.672 58.100 -0.057 0.000 1.255 108 Y CB 0.873 39.315 38.460 -0.031 0.000 1.103 108 Y HN 0.323 nan 8.280 nan 0.000 0.497 109 L N 3.619 124.870 121.223 0.047 0.000 2.341 109 L HA 0.646 4.986 4.340 0.000 0.000 0.278 109 L C -0.323 176.751 176.870 0.341 0.000 1.005 109 L CA -0.778 54.157 54.840 0.158 0.000 0.818 109 L CB 1.913 43.924 42.059 -0.079 0.000 1.259 109 L HN 0.424 nan 8.230 nan 0.000 0.418 110 T N 1.417 116.194 114.554 0.371 0.000 2.758 110 T HA 0.407 4.757 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 1.277 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 -0.576 0.000 0.765 111 P CB 0.275 31.695 31.700 -0.468 0.000 0.823 112 V N 0.730 120.501 119.914 -0.238 0.000 3.596 112 V HA 0.219 4.339 4.120 0.000 0.000 0.288 112 V C 1.644 177.674 176.094 -0.107 0.000 1.021 112 V CA 0.079 62.312 62.300 -0.111 0.000 1.020 112 V CB -0.084 31.694 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 -0.084 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 62.675 63.200 -0.005 0.000 0.797 113 S HN 1.102 nan 8.310 nan 0.000 0.493 114 S N 1.077 116.754 115.700 -0.038 0.000 2.561 114 S HA 0.398 4.868 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 62.928 63.200 -0.018 0.000 0.769 114 S HN 0.490 nan 8.310 nan 0.000 0.533 115 A N 0.959 123.724 122.820 -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 52.114 52.037 -0.112 0.000 0.785 115 A CB 0.042 18.897 19.000 -0.242 0.000 1.020 115 A HN 0.697 nan 8.150 nan 0.000 0.489 116 G N -0.936 107.838 108.800 -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 0.538 175.458 174.900 0.033 0.000 1.286 117 G CA 0.868 45.981 45.100 0.021 0.000 1.000 117 G HN 1.662 nan 8.290 nan 0.000 0.547 118 V N 1.851 121.792 119.914 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 0.363 121.063 120.570 0.218 0.000 2.512 120 I HA 0.226 4.396 4.170 0.000 0.000 0.287 120 I C -1.005 175.183 176.117 0.117 0.000 1.069 120 I CA -0.527 60.874 61.300 0.169 0.000 1.056 120 I CB 2.319 40.391 38.000 0.119 0.000 1.229 120 I HN -0.013 nan 8.210 nan 0.000 0.429 121 K N 4.638 125.100 120.400 0.104 0.000 2.205 121 K HA 0.675 4.995 4.320 0.000 0.000 0.279 121 K C 0.144 176.798 176.600 0.090 0.000 1.027 121 K CA -0.568 55.773 56.287 0.089 0.000 0.932 121 K CB 1.317 33.866 32.500 0.081 0.000 1.032 121 K HN 0.670 nan 8.250 nan 0.000 0.466 122 A N 1.662 124.530 122.820 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 0.982 53.067 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 0.990 nan 8.150 nan 0.000 0.509 123 G N 0.771 109.648 108.800 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 0.159 0.000 0.625 123 G HN 2.272 nan 8.290 nan 0.000 0.536 124 S N -0.044 115.784 115.700 0.214 0.000 2.632 124 S HA 0.711 5.181 4.470 0.000 0.000 0.271 124 S C 0.149 174.795 174.600 0.077 0.000 1.260 124 S CA -0.481 57.826 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 1.958 123.095 121.223 -0.143 0.000 2.418 125 L HA 0.377 4.717 4.340 0.000 0.000 0.274 125 L C 0.307 177.095 176.870 -0.136 0.000 1.135 125 L CA 0.268 54.821 54.840 -0.479 0.000 0.870 125 L CB -0.097 41.639 42.059 -0.538 0.000 1.154 125 L HN 0.869 nan 8.230 nan 0.000 0.462 126 I N 4.265 124.782 120.570 -0.089 0.000 3.339 126 I HA 0.441 4.611 4.170 0.000 0.000 0.285 126 I C 0.490 176.719 176.117 0.187 0.000 1.201 126 I CA 0.830 62.163 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 -0.795 122.135 122.820 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 1.145 20.328 19.000 0.305 0.000 1.278 127 A HN -0.242 nan 8.150 nan 0.000 0.412 128 V N 2.092 122.252 119.914 0.410 0.000 2.443 128 V HA 0.477 4.597 4.120 0.000 0.000 0.293 128 V C -0.717 175.578 176.094 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 33.255 31.823 0.241 0.000 0.998 128 V HN 0.690 nan 8.190 nan 0.000 0.424 129 L N 6.198 127.634 121.223 0.355 0.000 2.298 129 L HA 0.615 4.955 4.340 0.000 0.000 0.284 129 L C -0.498 176.647 176.870 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 0.361 0.000 2.315 130 I HA 0.295 4.465 4.170 0.000 0.000 0.291 130 I C -0.182 176.113 176.117 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 39.915 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 -0.173 176.766 176.870 0.114 0.000 1.044 131 L CA -0.531 54.274 54.840 -0.058 0.000 0.807 131 L CB 0.830 42.429 42.059 -0.768 0.000 1.192 131 L HN 0.670 nan 8.230 nan 0.000 0.425 132 R N 5.158 125.737 120.500 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 0.058 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 0.699 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 30.334 28.738 -0.444 0.000 1.262 133 Q HN 0.893 nan 8.270 nan 0.000 0.451 134 T N 1.020 115.546 114.554 -0.048 0.000 2.718 134 T HA 0.767 5.117 4.350 0.000 0.000 0.267 134 T C -0.390 174.313 174.700 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 -1.209 174.351 175.510 0.083 0.000 1.452 135 N CA -0.814 52.207 53.050 -0.047 0.000 0.882 135 N CB 0.167 38.649 38.487 -0.007 0.000 1.425 135 N HN 0.864 nan 8.380 nan 0.000 0.517 136 N N -1.434 117.286 118.700 0.033 0.000 2.327 136 N HA 0.105 4.845 4.740 0.000 0.000 0.231 136 N C -0.510 175.103 175.510 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 38.661 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 0.311 176.217 175.900 0.010 0.000 0.912 137 Y CA 0.045 58.154 58.100 0.015 0.000 1.642 137 Y CB 0.146 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 -0.820 117.933 118.700 0.089 0.000 2.992 138 N HA 0.224 4.964 4.740 0.000 0.000 0.338 138 N C -0.021 175.474 175.510 -0.026 0.000 1.376 138 N CA 0.167 53.179 53.050 -0.063 0.000 0.778 138 N CB 1.135 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 -1.565 114.104 115.700 -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 62.655 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 -0.316 0.000 1.259 141 D CA -0.427 53.325 54.000 -0.414 0.000 0.921 141 D CB -0.141 40.537 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 -0.146 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 0.455 nan 8.270 nan 0.000 0.450 144 F N 1.738 121.573 119.950 -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 3.360 122.935 119.914 -0.565 0.000 2.350 145 V HA 0.233 4.353 4.120 0.000 0.000 0.276 145 V C -0.995 174.802 176.094 -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 0.980 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 0.118 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 -1.576 173.971 175.510 0.061 0.000 1.261 152 N CA -0.502 52.582 53.050 0.056 0.000 0.790 152 N CB 1.246 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 0.277 120.712 120.400 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 0.363 54.403 54.000 0.066 0.000 0.868 153 D CB 0.829 41.662 40.800 0.056 0.000 1.180 153 D HN 0.251 nan 8.370 nan 0.000 0.465 154 V N 3.494 123.464 119.914 0.092 0.000 2.378 154 V HA 0.230 4.350 4.120 0.000 0.000 0.288 154 V C 0.241 176.408 176.094 0.123 0.000 1.016 154 V CA -0.790 61.578 62.300 0.114 0.000 0.840 154 V CB 1.831 33.743 31.823 0.149 0.000 0.994 154 V HN 0.215 nan 8.190 nan 0.000 0.431 155 V N 5.703 125.671 119.914 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 6.844 126.774 119.914 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 32.839 31.823 -0.068 0.000 1.052 156 V HN 0.762 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 63.622 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 1.466 116.010 114.554 -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 0.012 68.880 68.868 0.000 0.000 0.952 158 T HN 0.404 nan 8.240 nan 0.000 0.540 159 G N 2.109 110.875 108.800 -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 -1.760 106.912 108.800 -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 -1.035 117.602 118.600 0.061 0.000 2.478 161 c HA 0.556 5.126 4.570 0.000 0.000 0.379 161 c C 0.202 174.097 174.090 -0.325 0.000 1.470 161 c CA -0.387 55.839 56.329 -0.171 0.000 2.066 161 c CB 1.262 43.677 42.510 -0.159 0.000 2.001 161 c HN 0.719 nan 8.230 nan 0.000 0.550 162 D N -0.177 119.868 120.400 -0.592 0.000 2.408 162 D HA 0.476 5.116 4.640 0.000 0.000 0.243 162 D C -1.129 174.846 176.300 -0.542 0.000 1.075 162 D CA -0.125 53.515 54.000 -0.599 0.000 0.832 162 D CB 1.312 41.631 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 -0.129 175.871 176.094 -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 0.687 5.157 4.470 0.000 0.000 0.301 164 S C 0.204 174.799 174.600 -0.009 0.000 1.093 164 S CA -0.434 57.768 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 0.052 19.039 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 2.512 58.603 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 -0.714 119.673 120.400 -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 -0.597 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 3.323 117.848 114.554 -0.047 0.000 2.765 169 T HA 0.002 4.352 4.350 0.000 0.000 0.275 169 T C 0.323 174.990 174.700 -0.055 0.000 1.007 169 T CA 0.558 62.628 62.100 -0.050 0.000 1.175 169 T CB 0.502 69.336 68.868 -0.056 0.000 0.993 169 T HN 0.389 nan 8.240 nan 0.000 0.510 170 V N 5.836 125.719 119.914 -0.050 0.000 2.415 170 V HA 0.156 4.276 4.120 0.000 0.000 0.267 170 V C 1.223 177.280 176.094 -0.061 0.000 1.042 170 V CA -0.122 62.146 62.300 -0.053 0.000 1.000 170 V CB 0.407 32.202 31.823 -0.047 0.000 1.015 170 V HN 1.091 nan 8.190 nan 0.000 0.478 171 T N 3.970 118.486 114.554 -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 -0.184 0.000 1.079 171 T HN 0.323 nan 8.240 nan 0.000 0.703 172 L N 0.987 122.173 121.223 -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 0.770 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 -2.875 117.458 120.300 0.054 0.000 2.457 175 Y HA 0.389 4.939 4.550 0.000 0.000 0.333 175 Y C -1.417 174.609 175.900 0.209 0.000 1.119 175 Y CA -2.581 55.546 58.100 0.044 0.000 1.143 175 Y CB 0.060 38.546 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 0.631 178.130 177.300 0.331 0.000 1.043 176 P CA 2.340 65.574 63.100 0.223 0.000 0.903 176 P CB -0.246 31.539 31.700 0.142 0.000 0.621 177 G N -2.098 106.934 108.800 0.386 0.000 2.606 177 G HA2 0.511 4.471 3.960 0.000 0.000 0.262 177 G HA3 0.511 4.471 3.960 0.000 0.000 0.262 177 G C -0.379 174.595 174.900 0.124 0.000 1.394 177 G CA 0.380 45.637 45.100 0.260 0.000 1.044 177 G HN 0.311 nan 8.290 nan 0.000 0.553 178 S N -1.999 113.729 115.700 0.047 0.000 2.664 178 S HA 0.802 5.272 4.470 0.000 0.000 0.304 178 S C -0.825 173.756 174.600 -0.033 0.000 1.099 178 S CA -0.537 57.643 58.200 -0.033 0.000 1.003 178 S CB 1.838 65.031 63.200 -0.011 0.000 1.092 178 S HN 1.330 nan 8.310 nan 0.000 0.525 179 V N -0.953 118.925 119.914 -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 -1.890 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 0.151 63.239 63.100 -0.021 0.000 0.780 182 P CB 0.382 32.071 31.700 -0.019 0.000 0.808 183 L N 3.293 124.504 121.223 -0.021 0.000 2.676 183 L HA 0.317 4.657 4.340 0.000 0.000 0.262 183 L C -0.981 175.881 176.870 -0.014 0.000 0.965 183 L CA 0.006 54.833 54.840 -0.020 0.000 0.920 183 L CB 2.000 44.039 42.059 -0.034 0.000 1.260 183 L HN 0.260 nan 8.230 nan 0.000 0.422 184 T N 2.715 117.266 114.554 -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 2.426 71.309 68.868 0.026 0.000 1.051 184 T HN 0.273 nan 8.240 nan 0.000 0.470 185 V N 2.342 122.243 119.914 -0.022 0.000 2.823 185 V HA 0.834 4.954 4.120 0.000 0.000 0.312 185 V C -1.309 174.807 176.094 0.037 0.000 1.072 185 V CA -1.288 60.940 62.300 -0.119 0.000 0.937 185 V CB 1.148 32.831 31.823 -0.233 0.000 1.013 185 V HN 0.957 nan 8.190 nan 0.000 0.430 186 Y N -0.004 120.226 120.300 -0.117 0.000 2.534 186 Y HA 0.867 5.417 4.550 0.000 0.000 0.345 186 Y C -0.786 175.079 175.900 -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 39.835 38.460 -0.053 0.000 1.292 186 Y HN 0.624 nan 8.280 nan 0.000 0.459 187 c N 2.259 120.877 118.600 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 56.373 56.329 -0.015 0.000 1.632 187 c CB 0.976 43.493 42.510 0.012 0.000 2.241 187 c HN 1.143 nan 8.230 nan 0.000 0.499 188 A N 2.290 125.141 122.820 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 -1.499 174.515 176.000 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 -0.966 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 0.137 108.943 108.800 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 1.557 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 1.166 121.372 120.300 -0.157 0.000 2.562 196 Y HA 0.798 5.348 4.550 0.000 0.000 0.345 196 Y C -1.968 173.927 175.900 -0.008 0.000 1.045 196 Y CA -2.365 55.646 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 44.078 42.059 0.305 0.000 1.180 197 L HN 0.966 nan 8.230 nan 0.000 0.454 198 S N 0.159 116.030 115.700 0.286 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 58.327 58.200 0.317 0.000 0.852 198 S CB 2.355 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 -1.125 173.946 174.900 0.284 0.000 1.302 199 G CA -0.358 44.940 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 0.585 4.935 4.350 0.000 0.000 0.296 200 T C 0.093 174.827 174.700 0.055 0.000 0.934 200 T CA 0.483 62.652 62.100 0.115 0.000 1.091 200 T CB 1.196 70.119 68.868 0.092 0.000 0.896 200 T HN 0.604 nan 8.240 nan 0.000 0.515 201 T N 1.516 116.021 114.554 -0.082 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 1.780 124.540 122.820 -0.101 0.000 2.303 202 A HA 0.315 4.635 4.320 0.000 0.000 0.217 202 A C 0.427 177.979 177.584 -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 19.043 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 -0.076 0.000 2.477 203 D HA 0.547 5.187 4.640 0.000 0.000 0.234 203 D C 0.756 177.018 176.300 -0.065 0.000 1.048 203 D CA 0.013 53.977 54.000 -0.060 0.000 0.959 203 D CB 1.502 42.266 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 1.807 53.817 52.037 -0.045 0.000 0.635 204 A CB -1.130 17.850 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 0.834 nan 8.290 nan 0.000 0.536 206 N N -0.285 118.345 118.700 -0.117 0.000 2.727 206 N HA -0.229 4.511 4.740 0.000 0.000 0.251 206 N C 0.865 176.227 175.510 -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 -1.545 114.006 115.700 -0.248 0.000 2.787 207 S HA 0.377 4.847 4.470 0.000 0.000 0.255 207 S C 0.189 174.640 174.600 -0.248 0.000 1.051 207 S CA -0.475 57.583 58.200 -0.236 0.000 1.124 207 S CB 0.103 63.257 63.200 -0.077 0.000 1.104 207 S HN 0.299 nan 8.310 nan 0.000 0.623 208 I N 2.524 122.930 120.570 -0.274 0.000 2.382 208 I HA 0.463 4.633 4.170 0.000 0.000 0.285 208 I C -1.079 174.941 176.117 -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 38.917 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 2.864 117.522 114.554 0.172 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 0.138 118.892 118.700 0.089 0.000 2.514 211 N HA 0.185 4.925 4.740 0.000 0.000 0.277 211 N C 0.185 175.732 175.510 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 39.052 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 1.536 124.374 122.820 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 0.251 52.301 52.037 0.021 0.000 0.760 213 A CB 0.062 19.069 19.000 0.013 0.000 0.995 213 A HN 0.566 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 1.242 121.197 119.950 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 0.746 39.749 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 0.473 177.802 177.300 0.048 0.000 1.228 217 P CA 0.041 63.187 63.100 0.077 0.000 0.786 217 P CB 0.868 32.605 31.700 0.063 0.000 0.927 218 A N 3.219 126.057 122.820 0.030 0.000 2.262 218 A HA 0.285 4.605 4.320 0.000 0.000 0.273 218 A C 0.146 177.736 177.584 0.011 0.000 1.202 218 A CA 0.179 52.220 52.037 0.007 0.000 0.811 218 A CB -0.134 18.849 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 0.341 176.342 176.000 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 -0.114 108.692 108.800 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 -0.145 174.767 174.900 0.020 0.000 0.978 220 G CA 0.431 45.538 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 0.823 176.976 176.094 0.098 0.000 1.035 221 V CA 0.007 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 0.850 nan 8.190 nan 0.000 0.440 222 G N 2.214 111.095 108.800 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 -1.575 173.444 174.900 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 33.321 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 -1.814 174.248 176.000 0.104 0.000 1.077 224 Q CA -0.712 55.186 55.803 0.159 0.000 0.820 224 Q CB 2.275 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 1.450 122.756 121.223 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 0.085 0.000 1.287 225 L HN 0.656 nan 8.230 nan 0.000 0.435 226 T N 1.491 116.076 114.554 0.052 0.000 2.952 226 T HA 0.383 4.733 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 1.488 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 2.853 123.388 120.500 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 55.353 56.100 0.067 0.000 0.834 227 R CB 0.118 30.483 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 -1.644 107.170 108.800 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 0.786 45.898 45.100 0.020 0.000 0.625 229 G HN 0.611 nan 8.290 nan 0.000 0.526 230 T N 2.212 116.781 114.554 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 61.283 61.300 0.032 0.000 1.417 231 I CB 0.576 38.589 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 39.075 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 -0.295 177.022 177.300 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 -0.045 0.000 1.038 234 A N 0.918 123.742 122.820 0.006 0.000 2.366 234 A HA 0.198 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 -0.115 51.983 52.037 0.103 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 -1.094 117.607 118.700 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 -1.253 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 0.135 118.786 118.700 -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 0.877 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 2.539 117.044 114.554 -0.081 0.000 2.831 237 T HA 0.052 4.402 4.350 0.000 0.000 0.291 237 T C 0.081 174.659 174.700 -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 0.223 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 4.198 125.470 121.223 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 41.503 42.059 0.144 0.000 1.088 240 L HN 0.929 nan 8.230 nan 0.000 0.479 241 G N 0.663 109.489 108.800 0.044 0.000 2.542 241 G HA2 -0.199 3.761 3.960 0.000 0.000 0.235 241 G HA3 -0.199 3.761 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 -0.347 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 0.097 177.699 177.584 0.030 0.000 1.181 242 A CA 0.285 52.338 52.037 0.026 0.000 0.831 242 A CB 0.967 19.982 19.000 0.025 0.000 1.102 242 A HN 1.817 nan 8.150 nan 0.000 0.513 243 V N 3.142 123.073 119.914 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 62.547 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 0.576 nan 8.290 nan 0.000 0.611 245 T N -0.170 114.425 114.554 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 1.632 117.344 115.700 0.020 0.000 2.455 246 S HA 0.542 5.012 4.470 0.000 0.000 0.278 246 S C 0.357 174.973 174.600 0.026 0.000 1.216 246 S CA -0.860 57.337 58.200 -0.004 0.000 1.055 246 S CB -0.200 62.999 63.200 -0.002 0.000 0.939 246 S HN 0.612 nan 8.310 nan 0.000 0.494 247 A N 5.257 128.082 122.820 0.007 0.000 2.561 247 A HA 0.254 4.574 4.320 0.000 0.000 0.251 247 A C 0.166 177.775 177.584 0.042 0.000 1.062 247 A CA -0.088 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 4.202 119.916 115.700 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 0.051 174.961 174.900 0.016 0.000 1.040 251 G CA 0.003 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 0.252 121.476 121.223 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 -0.253 54.587 54.840 0.000 0.000 0.820 252 L CB 1.315 43.361 42.059 -0.023 0.000 1.135 252 L HN 0.172 nan 8.230 nan 0.000 0.445 253 T N 1.712 116.263 114.554 -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 3.787 126.562 122.820 -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 52.607 53.050 -0.164 0.000 0.780 255 N CB 1.368 39.837 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 0.424 176.346 175.900 0.037 0.000 1.092 256 Y CA -0.582 57.540 58.100 0.037 0.000 1.150 256 Y CB 1.498 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 3.536 126.482 122.820 0.209 0.000 2.498 257 A HA 0.734 5.054 4.320 0.000 0.000 0.298 257 A C -0.913 176.732 177.584 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 0.186 120.726 120.500 0.066 0.000 2.459 258 R HA 0.511 4.851 4.340 0.000 0.000 0.281 258 R C -0.051 176.270 176.300 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 -0.716 113.855 114.554 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 0.614 109.420 108.800 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 -0.035 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 0.555 45.658 45.100 0.005 0.000 1.051 261 G HN 1.121 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 55.689 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 4.323 124.236 119.914 -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 0.158 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 4.449 118.994 114.554 -0.015 0.000 2.863 264 T HA 0.658 5.008 4.350 0.000 0.000 0.285 264 T C 0.024 174.714 174.700 -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 70.438 68.868 -0.001 0.000 1.004 264 T HN 0.931 nan 8.240 nan 0.000 0.455 265 A N 1.918 124.732 122.820 -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 0.877 109.679 108.800 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 -0.399 175.118 175.510 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 0.439 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 0.941 32.859 31.823 0.158 0.000 1.000 268 V HN 0.541 nan 8.190 nan 0.000 0.433 269 Q N 2.837 122.658 119.800 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 1.963 117.667 115.700 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 -0.038 0.000 1.117 270 S CA -0.612 57.592 58.200 0.007 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 2.141 122.685 120.570 -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 4.707 125.154 120.570 -0.205 0.000 2.569 272 I HA 0.589 4.759 4.170 0.000 0.000 0.296 272 I C 0.611 176.621 176.117 -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 39.662 38.000 -0.634 0.000 1.264 272 I HN 0.624 nan 8.210 nan 0.000 0.429 273 G N 4.082 112.827 108.800 -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 44.811 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 1.368 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 5.585 119.912 114.554 -0.377 0.000 2.744 275 T HA 0.601 4.951 4.350 0.000 0.000 0.291 275 T C -0.443 174.001 174.700 -0.428 0.000 0.957 275 T CA 0.034 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 2.384 122.242 119.950 -0.152 0.000 2.408 276 F HA 0.499 5.026 4.527 0.000 0.000 0.344 276 F C 0.236 175.939 175.800 -0.163 0.000 1.112 276 F CA -0.776 57.136 58.000 -0.146 0.000 1.096 276 F CB 1.216 40.130 39.000 -0.145 0.000 1.129 276 F HN 0.188 nan 8.300 nan 0.000 0.486 277 V N 4.284 124.156 119.914 -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 2.595 122.933 120.300 0.063 0.000 2.308 278 Y HA 0.366 4.916 4.550 0.000 0.000 0.329 278 Y C 0.732 176.658 175.900 0.044 0.000 1.111 278 Y CA 0.112 58.242 58.100 0.049 0.000 1.179 278 Y CB 0.910 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