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 2we5_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKKMVVALGG NAILSNDASA HAQQQALVQT SAYLVHLIKQ GHRLIVSHGN DATA SEQUENCE GPQVGNLLLQ QQAADSEKNP AMPLDTCVAM TQGSIGYWLS NALNQELNKA DATA SEQUENCE GIKKQVATVL TQVVVDPADE AFKNPTKPIG PFLTEAEAKE AMQAGAIFKE DATA SEQUENCE DAGRGWRKVV PSPKPIDIHE AETINTLIKN DIITISCGGG GIPVVGQELK DATA SEQUENCE GVEAVIDKDF ASEKLAELVD ADALVILTGV DYVCINYGKP DEKQLTNVTV DATA SEQUENCE AELEEYKQAG HFAPGSMLPK IEAAIQFVES QPNKQAIITS LENLGSMSGD DATA SEQUENCE EIVGTVVTK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.974 174.900 0.123 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 3 K N 0.415 120.988 120.400 0.287 0.000 2.422 3 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 3 K C -0.694 175.999 176.600 0.155 0.000 0.933 3 K CA -0.811 55.597 56.287 0.201 0.000 0.798 3 K CB 2.634 35.244 32.500 0.184 0.000 1.238 3 K HN 0.499 nan 8.250 nan 0.000 0.428 4 K N 3.140 123.598 120.400 0.096 0.000 2.349 4 K HA 0.248 4.567 4.320 -0.000 0.000 0.289 4 K C 0.164 176.790 176.600 0.043 0.000 1.064 4 K CA 0.080 56.408 56.287 0.068 0.000 0.947 4 K CB 0.299 32.835 32.500 0.060 0.000 1.007 4 K HN 0.545 nan 8.250 nan 0.000 0.478 5 M N 0.059 119.665 119.600 0.010 0.000 2.393 5 M HA 0.375 4.854 4.480 -0.000 0.000 0.299 5 M C -1.006 175.252 176.300 -0.069 0.000 1.103 5 M CA -1.149 54.122 55.300 -0.048 0.000 0.910 5 M CB 1.751 34.291 32.600 -0.100 0.000 1.659 5 M HN -0.013 nan 8.290 nan 0.000 0.445 6 V N 3.646 123.485 119.914 -0.126 0.000 2.385 6 V HA 0.338 4.457 4.120 -0.000 0.000 0.269 6 V C -0.225 175.790 176.094 -0.132 0.000 1.043 6 V CA -0.550 61.673 62.300 -0.130 0.000 0.906 6 V CB 1.265 32.976 31.823 -0.188 0.000 0.995 6 V HN 0.727 nan 8.190 nan 0.000 0.467 7 V N 5.125 124.987 119.914 -0.087 0.000 2.328 7 V HA 0.576 4.696 4.120 -0.000 0.000 0.278 7 V C 0.554 176.608 176.094 -0.067 0.000 1.021 7 V CA -0.523 61.730 62.300 -0.078 0.000 0.838 7 V CB 1.387 33.182 31.823 -0.046 0.000 0.999 7 V HN 0.921 nan 8.190 nan 0.000 0.447 8 A N 7.080 129.849 122.820 -0.086 0.000 2.366 8 A HA 0.699 5.019 4.320 -0.000 0.000 0.322 8 A C -0.206 177.344 177.584 -0.058 0.000 1.397 8 A CA -0.378 51.613 52.037 -0.076 0.000 0.984 8 A CB -0.039 18.900 19.000 -0.102 0.000 1.149 8 A HN 0.824 nan 8.150 nan 0.000 0.540 9 L N 2.412 123.624 121.223 -0.018 0.000 2.436 9 L HA 0.570 4.910 4.340 -0.000 0.000 0.265 9 L C 1.166 178.035 176.870 -0.002 0.000 1.168 9 L CA -0.075 54.764 54.840 -0.002 0.000 0.815 9 L CB 1.083 43.169 42.059 0.046 0.000 1.109 9 L HN 0.755 nan 8.230 nan 0.000 0.462 10 G N -0.215 108.576 108.800 -0.015 0.000 3.262 10 G HA2 0.432 4.391 3.960 -0.000 0.000 0.229 10 G HA3 0.432 4.391 3.960 -0.000 0.000 0.229 10 G C 0.744 175.644 174.900 -0.000 0.000 1.280 10 G CA 0.031 45.121 45.100 -0.017 0.000 0.951 10 G HN 0.696 nan 8.290 nan 0.000 0.589 11 G N 0.691 109.487 108.800 -0.007 0.000 2.440 11 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 11 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 11 G C 1.458 176.359 174.900 0.001 0.000 1.154 11 G CA 1.523 46.626 45.100 0.004 0.000 0.767 11 G HN 0.712 nan 8.290 nan 0.000 0.552 12 N N 1.571 120.262 118.700 -0.015 0.000 2.571 12 N HA 0.146 4.886 4.740 -0.000 0.000 0.189 12 N C 1.945 177.444 175.510 -0.017 0.000 1.154 12 N CA 1.039 54.077 53.050 -0.020 0.000 0.907 12 N CB -0.230 38.234 38.487 -0.039 0.000 0.977 12 N HN 0.280 nan 8.380 nan 0.000 0.449 13 A N 0.543 123.359 122.820 -0.008 0.000 2.067 13 A HA 0.197 4.516 4.320 -0.000 0.000 0.217 13 A C 1.310 178.906 177.584 0.019 0.000 1.156 13 A CA 0.287 52.328 52.037 0.006 0.000 0.683 13 A CB -0.095 18.915 19.000 0.016 0.000 0.808 13 A HN 0.333 nan 8.150 nan 0.000 0.455 14 I N 0.633 121.215 120.570 0.019 0.000 2.859 14 I HA 0.205 4.375 4.170 -0.000 0.000 0.296 14 I C -0.683 175.438 176.117 0.008 0.000 1.300 14 I CA -0.418 60.894 61.300 0.020 0.000 1.020 14 I CB 1.070 39.101 38.000 0.052 0.000 1.823 14 I HN 0.077 nan 8.210 nan 0.000 0.599 15 L N 4.441 125.666 121.223 0.002 0.000 2.375 15 L HA 0.323 4.663 4.340 -0.000 0.000 0.276 15 L C 0.548 177.413 176.870 -0.010 0.000 1.162 15 L CA 0.294 55.134 54.840 0.000 0.000 0.991 15 L CB -0.067 41.995 42.059 0.005 0.000 1.315 15 L HN 0.455 nan 8.230 nan 0.000 0.431 16 S N 1.169 116.860 115.700 -0.015 0.000 2.578 16 S HA 0.362 4.832 4.470 -0.000 0.000 0.301 16 S C 0.689 175.280 174.600 -0.016 0.000 1.091 16 S CA -0.716 57.467 58.200 -0.028 0.000 1.032 16 S CB 1.274 64.442 63.200 -0.053 0.000 1.064 16 S HN 0.629 nan 8.310 nan 0.000 0.508 17 N N 0.649 119.338 118.700 -0.018 0.000 2.457 17 N HA -0.016 4.724 4.740 -0.000 0.000 0.180 17 N C -0.505 175.000 175.510 -0.007 0.000 1.050 17 N CA 0.905 53.950 53.050 -0.010 0.000 0.906 17 N CB 0.090 38.571 38.487 -0.010 0.000 0.968 17 N HN 0.861 nan 8.380 nan 0.000 0.445 18 D N -2.357 118.035 120.400 -0.013 0.000 2.596 18 D HA 0.314 4.953 4.640 -0.000 0.000 0.262 18 D C -0.611 175.681 176.300 -0.014 0.000 1.210 18 D CA -0.849 53.147 54.000 -0.007 0.000 0.873 18 D CB 0.933 41.730 40.800 -0.004 0.000 1.408 18 D HN -0.100 nan 8.370 nan 0.000 0.441 19 A N -0.108 122.712 122.820 0.000 0.000 2.302 19 A HA 0.350 4.670 4.320 -0.000 0.000 0.219 19 A C 0.758 178.335 177.584 -0.011 0.000 1.243 19 A CA 0.079 52.121 52.037 0.007 0.000 0.856 19 A CB -1.127 17.895 19.000 0.036 0.000 0.893 19 A HN 0.622 nan 8.150 nan 0.000 0.491 20 S N -1.047 114.631 115.700 -0.037 0.000 2.579 20 S HA 0.461 4.931 4.470 -0.000 0.000 0.275 20 S C 1.318 175.795 174.600 -0.204 0.000 1.345 20 S CA -0.084 58.079 58.200 -0.061 0.000 1.031 20 S CB 1.265 64.460 63.200 -0.008 0.000 0.892 20 S HN 0.832 nan 8.310 nan 0.000 0.529 21 A N 1.551 124.200 122.820 -0.284 0.000 1.902 21 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 21 A C 2.114 179.249 177.584 -0.748 0.000 1.181 21 A CA 1.515 53.187 52.037 -0.609 0.000 0.623 21 A CB -1.393 17.402 19.000 -0.343 0.000 0.818 21 A HN 0.987 nan 8.150 nan 0.000 0.443 22 H N -0.189 118.689 119.070 -0.319 0.000 2.319 22 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 22 H C 2.572 177.731 175.328 -0.281 0.000 1.092 22 H CA 1.656 57.542 56.048 -0.270 0.000 1.302 22 H CB -0.756 28.917 29.762 -0.147 0.000 1.373 22 H HN 0.531 nan 8.280 nan 0.000 0.497 23 A N 1.245 123.996 122.820 -0.115 0.000 1.902 23 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 23 A C 2.413 179.875 177.584 -0.204 0.000 1.181 23 A CA 1.555 53.518 52.037 -0.124 0.000 0.623 23 A CB -0.480 18.471 19.000 -0.082 0.000 0.818 23 A HN 0.460 nan 8.150 nan 0.000 0.443 24 Q N -0.793 118.798 119.800 -0.348 0.000 2.119 24 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 24 Q C 2.264 178.004 176.000 -0.434 0.000 0.972 24 Q CA 1.458 57.026 55.803 -0.391 0.000 0.847 24 Q CB -0.181 28.218 28.738 -0.564 0.000 0.903 24 Q HN 0.764 nan 8.270 nan 0.000 0.433 25 Q N 0.013 119.439 119.800 -0.623 0.000 2.079 25 Q HA -0.165 4.174 4.340 -0.000 0.000 0.200 25 Q C 2.159 178.024 176.000 -0.225 0.000 0.974 25 Q CA 0.862 56.383 55.803 -0.470 0.000 0.840 25 Q CB 0.120 28.536 28.738 -0.538 0.000 0.898 25 Q HN 0.307 nan 8.270 nan 0.000 0.430 26 Q N -0.120 119.571 119.800 -0.181 0.000 2.119 26 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 26 Q C 2.002 177.958 176.000 -0.074 0.000 0.972 26 Q CA 1.392 57.134 55.803 -0.102 0.000 0.847 26 Q CB -0.315 28.374 28.738 -0.080 0.000 0.903 26 Q HN 0.375 nan 8.270 nan 0.000 0.433 27 A N 0.571 123.341 122.820 -0.083 0.000 1.930 27 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 27 A C 2.178 179.753 177.584 -0.014 0.000 1.175 27 A CA 0.930 52.944 52.037 -0.038 0.000 0.627 27 A CB -0.604 18.370 19.000 -0.042 0.000 0.815 27 A HN 0.322 nan 8.150 nan 0.000 0.443 28 L N -0.561 120.641 121.223 -0.035 0.000 2.291 28 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 28 L C 2.332 179.204 176.870 0.003 0.000 1.120 28 L CA 0.354 55.193 54.840 -0.002 0.000 0.799 28 L CB -0.226 41.834 42.059 0.003 0.000 0.925 28 L HN 0.238 nan 8.230 nan 0.000 0.446 29 V N -0.518 119.383 119.914 -0.021 0.000 2.358 29 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 29 V C 2.425 178.516 176.094 -0.005 0.000 1.047 29 V CA 1.679 63.967 62.300 -0.020 0.000 1.035 29 V CB -0.311 31.489 31.823 -0.038 0.000 0.658 29 V HN 0.430 nan 8.190 nan 0.000 0.452 30 Q N 0.316 120.121 119.800 0.009 0.000 2.084 30 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 30 Q C 2.184 178.259 176.000 0.126 0.000 0.978 30 Q CA 2.553 58.373 55.803 0.029 0.000 0.844 30 Q CB -0.813 27.966 28.738 0.070 0.000 0.898 30 Q HN 0.583 nan 8.270 nan 0.000 0.426 31 T N -0.179 114.471 114.554 0.159 0.000 2.746 31 T HA -0.110 4.239 4.350 -0.000 0.000 0.267 31 T C 1.889 176.703 174.700 0.189 0.000 1.039 31 T CA 1.458 63.691 62.100 0.222 0.000 1.142 31 T CB -0.369 68.563 68.868 0.106 0.000 0.866 31 T HN 0.282 nan 8.240 nan 0.000 0.444 32 S N 1.141 116.896 115.700 0.092 0.000 2.399 32 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 32 S C 2.517 177.144 174.600 0.045 0.000 1.022 32 S CA 0.804 59.042 58.200 0.064 0.000 0.983 32 S CB -0.447 62.772 63.200 0.032 0.000 0.803 32 S HN 0.590 nan 8.310 nan 0.000 0.480 33 A N 0.574 123.386 122.820 -0.013 0.000 1.908 33 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 33 A C 1.842 179.373 177.584 -0.089 0.000 1.181 33 A CA 1.441 53.413 52.037 -0.110 0.000 0.627 33 A CB -0.914 17.934 19.000 -0.253 0.000 0.818 33 A HN 0.590 nan 8.150 nan 0.000 0.445 34 Y N -0.032 120.295 120.300 0.044 0.000 2.242 34 Y HA -0.071 4.478 4.550 -0.000 0.000 0.291 34 Y C 2.215 178.158 175.900 0.071 0.000 1.137 34 Y CA 1.175 59.306 58.100 0.053 0.000 1.181 34 Y CB -0.345 38.118 38.460 0.005 0.000 0.989 34 Y HN 0.159 nan 8.280 nan 0.000 0.527 35 L N -0.999 120.347 121.223 0.204 0.000 2.083 35 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 35 L C 2.177 179.126 176.870 0.132 0.000 1.083 35 L CA 0.756 55.679 54.840 0.139 0.000 0.752 35 L CB -0.755 41.363 42.059 0.098 0.000 0.899 35 L HN 0.118 nan 8.230 nan 0.000 0.433 36 V N -0.765 119.213 119.914 0.107 0.000 2.490 36 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 36 V C 2.531 178.689 176.094 0.108 0.000 1.061 36 V CA 1.658 64.004 62.300 0.077 0.000 1.064 36 V CB -0.896 30.946 31.823 0.031 0.000 0.670 36 V HN 0.522 nan 8.190 nan 0.000 0.461 37 H N 0.488 119.587 119.070 0.047 0.000 2.319 37 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 37 H C 2.164 177.542 175.328 0.083 0.000 1.092 37 H CA 2.059 58.141 56.048 0.056 0.000 1.302 37 H CB -0.171 29.639 29.762 0.080 0.000 1.373 37 H HN 0.363 nan 8.280 nan 0.000 0.497 38 L N 0.045 121.476 121.223 0.346 0.000 2.083 38 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 38 L C 2.880 179.896 176.870 0.243 0.000 1.083 38 L CA 1.100 56.142 54.840 0.337 0.000 0.752 38 L CB -0.367 41.826 42.059 0.224 0.000 0.899 38 L HN 0.223 nan 8.230 nan 0.000 0.433 39 I N -0.316 120.343 120.570 0.149 0.000 2.315 39 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 39 I C 2.409 178.542 176.117 0.027 0.000 1.117 39 I CA 1.290 62.639 61.300 0.083 0.000 1.404 39 I CB -0.298 37.738 38.000 0.061 0.000 1.071 39 I HN 0.200 nan 8.210 nan 0.000 0.419 40 K N 0.338 120.745 120.400 0.012 0.000 2.211 40 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 40 K C 1.700 178.262 176.600 -0.063 0.000 1.050 40 K CA 0.786 57.047 56.287 -0.043 0.000 0.945 40 K CB -0.024 32.417 32.500 -0.098 0.000 0.732 40 K HN 0.275 nan 8.250 nan 0.000 0.451 41 Q N -0.474 119.296 119.800 -0.049 0.000 2.365 41 Q HA 0.046 4.385 4.340 -0.000 0.000 0.203 41 Q C 0.972 176.796 176.000 -0.293 0.000 0.929 41 Q CA 0.647 56.371 55.803 -0.131 0.000 0.948 41 Q CB 0.993 29.698 28.738 -0.055 0.000 1.043 41 Q HN 0.561 nan 8.270 nan 0.000 0.505 42 G N 0.619 109.306 108.800 -0.189 0.000 2.176 42 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.253 42 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.253 42 G C 0.070 174.885 174.900 -0.142 0.000 0.979 42 G CA -0.145 44.856 45.100 -0.165 0.000 0.641 42 G HN 0.408 nan 8.290 nan 0.000 0.530 43 H N 0.675 119.766 119.070 0.035 0.000 2.732 43 H HA 0.372 4.928 4.556 -0.000 0.000 0.351 43 H C 0.941 176.285 175.328 0.027 0.000 1.090 43 H CA 0.094 56.162 56.048 0.033 0.000 1.431 43 H CB 0.492 30.277 29.762 0.038 0.000 1.447 43 H HN 0.332 nan 8.280 nan 0.000 0.582 44 R N 3.287 123.880 120.500 0.157 0.000 2.204 44 R HA 0.303 4.642 4.340 -0.000 0.000 0.341 44 R C -0.060 176.284 176.300 0.073 0.000 1.035 44 R CA -0.402 55.751 56.100 0.089 0.000 0.887 44 R CB 0.586 30.926 30.300 0.066 0.000 1.114 44 R HN 0.333 nan 8.270 nan 0.000 0.473 45 L N 4.411 125.671 121.223 0.063 0.000 2.350 45 L HA 0.492 4.831 4.340 -0.000 0.000 0.275 45 L C 0.197 177.082 176.870 0.024 0.000 1.099 45 L CA -0.560 54.304 54.840 0.040 0.000 0.808 45 L CB 1.078 43.165 42.059 0.047 0.000 1.149 45 L HN 0.612 nan 8.230 nan 0.000 0.442 46 I N 3.309 123.883 120.570 0.006 0.000 2.503 46 I HA 0.375 4.545 4.170 -0.000 0.000 0.282 46 I C -0.974 175.136 176.117 -0.012 0.000 1.059 46 I CA -0.438 60.861 61.300 -0.001 0.000 1.081 46 I CB 1.436 39.429 38.000 -0.012 0.000 1.210 46 I HN 0.246 nan 8.210 nan 0.000 0.450 47 V N 6.163 126.081 119.914 0.006 0.000 2.612 47 V HA 0.673 4.793 4.120 -0.000 0.000 0.301 47 V C 0.280 176.380 176.094 0.009 0.000 1.046 47 V CA -0.226 62.082 62.300 0.012 0.000 0.946 47 V CB 1.691 33.540 31.823 0.044 0.000 1.003 47 V HN 0.853 nan 8.190 nan 0.000 0.459 48 S N 2.151 117.848 115.700 -0.005 0.000 2.661 48 S HA 0.935 5.405 4.470 -0.000 0.000 0.285 48 S C -0.980 173.621 174.600 0.002 0.000 1.138 48 S CA -0.728 57.434 58.200 -0.063 0.000 0.855 48 S CB 2.354 65.489 63.200 -0.108 0.000 1.136 48 S HN 1.208 nan 8.310 nan 0.000 0.484 49 H N -1.903 117.148 119.070 -0.031 0.000 2.981 49 H HA 0.789 5.345 4.556 -0.000 0.000 0.327 49 H C -0.026 175.282 175.328 -0.033 0.000 1.342 49 H CA -0.679 55.352 56.048 -0.027 0.000 1.123 49 H CB 0.604 30.360 29.762 -0.009 0.000 1.851 49 H HN 0.934 nan 8.280 nan 0.000 0.531 50 G N -1.258 107.633 108.800 0.152 0.000 2.537 50 G HA2 0.386 4.346 3.960 -0.000 0.000 0.297 50 G HA3 0.386 4.346 3.960 -0.000 0.000 0.297 50 G C -0.203 174.811 174.900 0.191 0.000 1.310 50 G CA -0.604 44.545 45.100 0.081 0.000 1.027 50 G HN 1.143 nan 8.290 nan 0.000 0.505 51 N N -2.269 116.484 118.700 0.088 0.000 2.127 51 N HA 0.105 4.845 4.740 -0.000 0.000 0.229 51 N C 1.432 176.965 175.510 0.039 0.000 1.374 51 N CA 0.438 53.537 53.050 0.083 0.000 0.763 51 N CB 0.239 38.771 38.487 0.076 0.000 1.269 51 N HN 0.606 nan 8.380 nan 0.000 0.516 52 G N 2.560 111.376 108.800 0.026 0.000 2.586 52 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 52 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 52 G C -0.655 174.259 174.900 0.024 0.000 1.216 52 G CA 1.502 46.609 45.100 0.012 0.000 0.786 52 G HN 0.308 nan 8.290 nan 0.000 0.583 53 P HA -0.028 nan 4.420 nan 0.000 0.217 53 P C 1.816 179.152 177.300 0.060 0.000 1.150 53 P CA 1.264 64.394 63.100 0.050 0.000 0.832 53 P CB 0.005 31.739 31.700 0.057 0.000 0.787 54 Q N -0.718 119.124 119.800 0.069 0.000 2.046 54 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 54 Q C 2.227 178.247 176.000 0.034 0.000 0.975 54 Q CA 1.102 56.946 55.803 0.070 0.000 0.836 54 Q CB -1.605 27.164 28.738 0.052 0.000 0.896 54 Q HN 0.084 nan 8.270 nan 0.000 0.428 55 V N 0.230 120.155 119.914 0.018 0.000 2.548 55 V HA -0.086 4.034 4.120 -0.000 0.000 0.249 55 V C 1.817 177.915 176.094 0.007 0.000 1.055 55 V CA 1.934 64.237 62.300 0.004 0.000 1.065 55 V CB -0.712 31.108 31.823 -0.006 0.000 0.681 55 V HN 0.492 nan 8.190 nan 0.000 0.462 56 G N -0.050 108.758 108.800 0.014 0.000 2.421 56 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 56 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 56 G C 1.450 176.367 174.900 0.028 0.000 1.171 56 G CA 0.959 46.068 45.100 0.014 0.000 0.775 56 G HN 0.529 nan 8.290 nan 0.000 0.543 57 N N 0.042 118.767 118.700 0.042 0.000 2.188 57 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 57 N C 2.046 177.581 175.510 0.042 0.000 1.018 57 N CA 0.622 53.703 53.050 0.050 0.000 0.858 57 N CB -0.329 38.197 38.487 0.064 0.000 0.989 57 N HN 0.259 nan 8.380 nan 0.000 0.426 58 L N 0.971 122.214 121.223 0.033 0.000 2.046 58 L HA -0.000 4.339 4.340 -0.000 0.000 0.208 58 L C 1.898 178.780 176.870 0.020 0.000 1.077 58 L CA 1.273 56.127 54.840 0.023 0.000 0.747 58 L CB -0.587 41.477 42.059 0.009 0.000 0.896 58 L HN 0.122 nan 8.230 nan 0.000 0.432 59 L N -1.358 119.874 121.223 0.015 0.000 2.083 59 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 59 L C 2.463 179.348 176.870 0.025 0.000 1.083 59 L CA 1.081 55.929 54.840 0.013 0.000 0.752 59 L CB -0.470 41.587 42.059 -0.002 0.000 0.899 59 L HN 0.306 nan 8.230 nan 0.000 0.433 60 L N -0.902 120.340 121.223 0.033 0.000 2.141 60 L HA -0.205 4.134 4.340 -0.000 0.000 0.209 60 L C 2.634 179.530 176.870 0.042 0.000 1.094 60 L CA 1.114 55.981 54.840 0.045 0.000 0.763 60 L CB -0.338 41.755 42.059 0.056 0.000 0.908 60 L HN 0.342 nan 8.230 nan 0.000 0.437 61 Q N -0.809 119.014 119.800 0.037 0.000 2.119 61 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 61 Q C 2.237 178.255 176.000 0.029 0.000 0.972 61 Q CA 0.921 56.745 55.803 0.034 0.000 0.847 61 Q CB -0.014 28.743 28.738 0.033 0.000 0.903 61 Q HN 0.458 nan 8.270 nan 0.000 0.433 62 Q N 0.688 120.504 119.800 0.027 0.000 2.084 62 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 62 Q C 1.914 177.931 176.000 0.029 0.000 0.978 62 Q CA 1.440 57.258 55.803 0.024 0.000 0.844 62 Q CB -0.275 28.475 28.738 0.021 0.000 0.898 62 Q HN 0.496 nan 8.270 nan 0.000 0.426 63 Q N -0.003 119.818 119.800 0.035 0.000 2.083 63 Q HA -0.075 4.264 4.340 -0.000 0.000 0.198 63 Q C 1.955 177.977 176.000 0.037 0.000 0.969 63 Q CA 1.261 57.088 55.803 0.040 0.000 0.838 63 Q CB -0.062 28.707 28.738 0.051 0.000 0.900 63 Q HN 0.307 nan 8.270 nan 0.000 0.436 64 A N 0.674 123.516 122.820 0.037 0.000 1.948 64 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 64 A C 1.992 179.593 177.584 0.028 0.000 1.177 64 A CA 1.891 53.948 52.037 0.034 0.000 0.636 64 A CB -0.606 18.415 19.000 0.035 0.000 0.815 64 A HN 0.528 nan 8.150 nan 0.000 0.449 65 A N -1.066 121.769 122.820 0.025 0.000 2.430 65 A HA 0.335 4.655 4.320 -0.000 0.000 0.243 65 A C 0.294 177.889 177.584 0.018 0.000 1.254 65 A CA 0.151 52.200 52.037 0.021 0.000 0.914 65 A CB -0.237 18.774 19.000 0.019 0.000 0.998 65 A HN 0.342 nan 8.150 nan 0.000 0.515 66 D N 1.924 122.336 120.400 0.020 0.000 2.581 66 D HA 0.296 4.936 4.640 -0.000 0.000 0.238 66 D C 0.441 176.749 176.300 0.014 0.000 1.145 66 D CA 1.599 55.609 54.000 0.018 0.000 0.866 66 D CB 0.273 41.086 40.800 0.022 0.000 1.151 66 D HN 0.472 nan 8.370 nan 0.000 0.500 67 S N 2.419 118.126 115.700 0.011 0.000 2.655 67 S HA 0.248 4.718 4.470 -0.000 0.000 0.266 67 S C 0.669 175.273 174.600 0.007 0.000 1.149 67 S CA -0.845 57.359 58.200 0.008 0.000 0.818 67 S CB 1.099 64.304 63.200 0.008 0.000 1.130 67 S HN 0.237 nan 8.310 nan 0.000 0.476 68 E N 1.107 121.309 120.200 0.005 0.000 2.110 68 E HA -0.062 4.287 4.350 -0.000 0.000 0.193 68 E C 1.427 178.030 176.600 0.004 0.000 0.988 68 E CA 1.296 57.698 56.400 0.004 0.000 0.804 68 E CB -0.248 29.453 29.700 0.002 0.000 0.745 68 E HN 0.621 nan 8.360 nan 0.000 0.458 69 K N 0.134 120.537 120.400 0.005 0.000 2.228 69 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 69 K C 0.910 177.513 176.600 0.006 0.000 1.051 69 K CA 0.361 56.651 56.287 0.005 0.000 0.960 69 K CB 0.200 32.703 32.500 0.005 0.000 0.743 69 K HN -0.114 nan 8.250 nan 0.000 0.458 70 N N 0.897 119.602 118.700 0.007 0.000 2.791 70 N HA 0.151 4.891 4.740 -0.000 0.000 0.265 70 N C -2.924 172.592 175.510 0.010 0.000 1.580 70 N CA -1.981 51.074 53.050 0.008 0.000 0.809 70 N CB 0.959 39.452 38.487 0.010 0.000 1.178 70 N HN -0.080 nan 8.380 nan 0.000 0.499 71 P HA 0.143 nan 4.420 nan 0.000 0.271 71 P C -0.362 176.945 177.300 0.013 0.000 1.216 71 P CA -0.331 62.775 63.100 0.010 0.000 0.776 71 P CB 0.928 32.633 31.700 0.009 0.000 0.881 72 A N 5.132 127.961 122.820 0.016 0.000 2.511 72 A HA 0.245 4.564 4.320 -0.000 0.000 0.242 72 A C 0.812 178.406 177.584 0.016 0.000 1.069 72 A CA -0.023 52.025 52.037 0.019 0.000 0.763 72 A CB -0.468 18.548 19.000 0.026 0.000 1.001 72 A HN 0.457 nan 8.150 nan 0.000 0.498 73 M N 2.747 122.354 119.600 0.012 0.000 2.233 73 M HA 0.248 4.728 4.480 -0.000 0.000 0.350 73 M C -2.094 174.212 176.300 0.010 0.000 1.176 73 M CA -2.064 53.241 55.300 0.009 0.000 1.150 73 M CB 0.060 32.663 32.600 0.004 0.000 1.530 73 M HN 0.360 nan 8.290 nan 0.000 0.459 74 P HA 0.035 nan 4.420 nan 0.000 0.271 74 P C 0.931 178.234 177.300 0.005 0.000 1.233 74 P CA -0.458 62.649 63.100 0.012 0.000 0.789 74 P CB 0.488 32.196 31.700 0.013 0.000 0.951 75 L N 2.172 123.397 121.223 0.003 0.000 2.043 75 L HA -0.218 4.121 4.340 -0.000 0.000 0.212 75 L C 1.737 178.604 176.870 -0.005 0.000 1.075 75 L CA 2.160 56.997 54.840 -0.006 0.000 0.752 75 L CB -1.276 40.776 42.059 -0.013 0.000 0.891 75 L HN 0.455 nan 8.230 nan 0.000 0.432 76 D N -2.736 117.665 120.400 0.001 0.000 2.144 76 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 76 D C 1.787 178.084 176.300 -0.005 0.000 0.984 76 D CA 1.855 55.854 54.000 -0.001 0.000 0.834 76 D CB -0.817 39.986 40.800 0.005 0.000 0.955 76 D HN 0.338 nan 8.370 nan 0.000 0.465 77 T N 0.044 114.595 114.554 -0.004 0.000 2.821 77 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 77 T C 2.170 176.863 174.700 -0.011 0.000 1.046 77 T CA 1.140 63.235 62.100 -0.007 0.000 1.139 77 T CB -0.469 68.396 68.868 -0.005 0.000 0.871 77 T HN 0.300 nan 8.240 nan 0.000 0.454 78 C N 0.941 120.235 119.300 -0.009 0.000 2.425 78 C HA -0.000 4.460 4.460 -0.000 0.000 0.277 78 C C 2.805 177.785 174.990 -0.018 0.000 1.280 78 C CA 0.145 59.156 59.018 -0.013 0.000 1.744 78 C CB -1.115 26.619 27.740 -0.009 0.000 1.989 78 C HN 0.354 nan 8.230 nan 0.000 0.491 79 V N 1.359 121.264 119.914 -0.016 0.000 2.343 79 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 79 V C 2.713 178.795 176.094 -0.019 0.000 1.051 79 V CA 2.192 64.481 62.300 -0.018 0.000 1.036 79 V CB -1.229 30.583 31.823 -0.018 0.000 0.654 79 V HN 0.594 nan 8.190 nan 0.000 0.451 80 A N -0.593 122.216 122.820 -0.018 0.000 1.908 80 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 80 A C 2.250 179.817 177.584 -0.028 0.000 1.181 80 A CA 2.252 54.278 52.037 -0.019 0.000 0.627 80 A CB -0.494 18.497 19.000 -0.015 0.000 0.818 80 A HN 0.498 nan 8.150 nan 0.000 0.445 81 M N -0.152 119.428 119.600 -0.033 0.000 2.159 81 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 81 M C 2.380 178.633 176.300 -0.079 0.000 1.063 81 M CA 2.013 57.283 55.300 -0.050 0.000 1.110 81 M CB -0.672 31.903 32.600 -0.041 0.000 1.374 81 M HN 0.718 nan 8.290 nan 0.000 0.411 82 T N -2.115 112.398 114.554 -0.067 0.000 2.951 82 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 82 T C 1.624 176.285 174.700 -0.066 0.000 1.073 82 T CA 0.887 62.930 62.100 -0.095 0.000 1.134 82 T CB -0.305 68.536 68.868 -0.046 0.000 0.884 82 T HN 0.457 nan 8.240 nan 0.000 0.479 83 Q N 0.722 120.515 119.800 -0.012 0.000 2.167 83 Q HA 0.053 4.393 4.340 -0.000 0.000 0.202 83 Q C 2.644 178.635 176.000 -0.015 0.000 0.970 83 Q CA 1.285 57.113 55.803 0.042 0.000 0.855 83 Q CB -0.476 28.273 28.738 0.018 0.000 0.911 83 Q HN 0.737 nan 8.270 nan 0.000 0.438 84 G N 0.914 109.675 108.800 -0.065 0.000 2.414 84 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.215 84 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.215 84 G C 1.638 176.441 174.900 -0.163 0.000 1.188 84 G CA 1.094 46.144 45.100 -0.084 0.000 0.783 84 G HN 0.467 nan 8.290 nan 0.000 0.537 85 S N 0.913 116.431 115.700 -0.304 0.000 2.345 85 S HA -0.038 4.432 4.470 -0.000 0.000 0.220 85 S C 2.366 176.310 174.600 -1.093 0.000 1.031 85 S CA 1.244 59.049 58.200 -0.660 0.000 0.996 85 S CB -0.500 62.244 63.200 -0.761 0.000 0.882 85 S HN 0.306 nan 8.310 nan 0.000 0.445 86 I N 2.435 122.516 120.570 -0.816 0.000 2.315 86 I HA -0.029 4.141 4.170 -0.000 0.000 0.248 86 I C 2.918 178.811 176.117 -0.373 0.000 1.117 86 I CA 1.059 61.967 61.300 -0.653 0.000 1.404 86 I CB -1.086 36.547 38.000 -0.611 0.000 1.071 86 I HN 0.486 nan 8.210 nan 0.000 0.419 87 G N 0.463 109.147 108.800 -0.194 0.000 2.418 87 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 87 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 87 G C 1.619 176.541 174.900 0.036 0.000 1.158 87 G CA 0.825 45.916 45.100 -0.015 0.000 0.771 87 G HN 0.373 nan 8.290 nan 0.000 0.545 88 Y N 0.665 120.885 120.300 -0.134 0.000 2.114 88 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 88 Y C 2.481 178.443 175.900 0.103 0.000 1.143 88 Y CA 1.079 59.156 58.100 -0.039 0.000 1.135 88 Y CB -0.643 37.769 38.460 -0.080 0.000 0.980 88 Y HN 0.264 nan 8.280 nan 0.000 0.499 89 W N 0.155 121.251 121.300 -0.340 0.000 2.335 89 W HA -0.214 4.445 4.660 -0.000 0.000 0.311 89 W C 2.430 178.800 176.519 -0.249 0.000 1.213 89 W CA 1.370 58.456 57.345 -0.432 0.000 1.274 89 W CB -1.597 27.691 29.460 -0.287 0.000 1.148 89 W HN 0.246 nan 8.180 nan 0.000 0.498 90 L N 0.628 121.894 121.223 0.071 0.000 2.056 90 L HA -0.127 4.212 4.340 -0.000 0.000 0.207 90 L C 2.360 179.251 176.870 0.035 0.000 1.078 90 L CA 2.164 57.023 54.840 0.032 0.000 0.749 90 L CB -1.214 40.843 42.059 -0.004 0.000 0.901 90 L HN -0.227 nan 8.230 nan 0.000 0.433 91 S N -0.045 115.685 115.700 0.050 0.000 2.368 91 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 91 S C 1.878 176.514 174.600 0.060 0.000 1.030 91 S CA 1.378 59.617 58.200 0.066 0.000 0.999 91 S CB -0.622 62.636 63.200 0.096 0.000 0.844 91 S HN 0.605 nan 8.310 nan 0.000 0.459 92 N N 1.666 120.395 118.700 0.048 0.000 2.142 92 N HA -0.064 4.675 4.740 -0.000 0.000 0.186 92 N C 1.805 177.318 175.510 0.004 0.000 1.023 92 N CA 1.363 54.432 53.050 0.031 0.000 0.852 92 N CB -0.281 38.179 38.487 -0.046 0.000 0.998 92 N HN 0.372 nan 8.380 nan 0.000 0.424 93 A N 1.514 124.325 122.820 -0.014 0.000 1.898 93 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 93 A C 2.506 180.094 177.584 0.006 0.000 1.181 93 A CA 0.730 52.759 52.037 -0.014 0.000 0.620 93 A CB -0.689 18.301 19.000 -0.017 0.000 0.819 93 A HN 0.322 nan 8.150 nan 0.000 0.442 94 L N -0.468 120.767 121.223 0.020 0.000 2.046 94 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 94 L C 2.536 179.421 176.870 0.024 0.000 1.077 94 L CA 1.707 56.563 54.840 0.027 0.000 0.747 94 L CB -0.559 41.523 42.059 0.037 0.000 0.896 94 L HN 0.575 nan 8.230 nan 0.000 0.432 95 N N -0.087 118.630 118.700 0.028 0.000 2.120 95 N HA -0.279 4.461 4.740 -0.000 0.000 0.188 95 N C 1.907 177.428 175.510 0.018 0.000 1.024 95 N CA 1.474 54.541 53.050 0.028 0.000 0.852 95 N CB -0.060 38.450 38.487 0.038 0.000 1.003 95 N HN 0.270 nan 8.380 nan 0.000 0.424 96 Q N -0.235 119.574 119.800 0.014 0.000 2.084 96 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 96 Q C 1.302 177.301 176.000 -0.002 0.000 0.978 96 Q CA 1.277 57.083 55.803 0.005 0.000 0.844 96 Q CB -0.004 28.733 28.738 -0.002 0.000 0.898 96 Q HN 0.399 nan 8.270 nan 0.000 0.426 97 E N 0.316 120.514 120.200 -0.002 0.000 2.152 97 E HA -0.092 4.257 4.350 -0.000 0.000 0.192 97 E C 2.119 178.717 176.600 -0.004 0.000 0.983 97 E CA 0.524 56.919 56.400 -0.008 0.000 0.818 97 E CB -0.038 29.658 29.700 -0.008 0.000 0.758 97 E HN 0.433 nan 8.360 nan 0.000 0.467 98 L N 0.790 122.016 121.223 0.005 0.000 2.056 98 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 98 L C 2.080 178.951 176.870 0.001 0.000 1.078 98 L CA 1.107 55.951 54.840 0.006 0.000 0.749 98 L CB -0.417 41.650 42.059 0.014 0.000 0.901 98 L HN 0.149 nan 8.230 nan 0.000 0.433 99 N N -0.162 118.539 118.700 0.003 0.000 2.120 99 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 99 N C 1.825 177.332 175.510 -0.005 0.000 1.024 99 N CA 0.988 54.039 53.050 0.001 0.000 0.852 99 N CB -0.044 38.446 38.487 0.004 0.000 1.003 99 N HN 0.257 nan 8.380 nan 0.000 0.424 100 K N 1.185 121.580 120.400 -0.009 0.000 2.147 100 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 100 K C 1.578 178.167 176.600 -0.018 0.000 1.049 100 K CA 1.165 57.443 56.287 -0.015 0.000 0.936 100 K CB 0.013 32.501 32.500 -0.020 0.000 0.722 100 K HN 0.106 nan 8.250 nan 0.000 0.446 101 A N 0.086 122.895 122.820 -0.018 0.000 2.251 101 A HA 0.219 4.539 4.320 -0.000 0.000 0.209 101 A C 1.185 178.758 177.584 -0.019 0.000 1.187 101 A CA 0.665 52.688 52.037 -0.023 0.000 0.823 101 A CB -0.265 18.720 19.000 -0.024 0.000 0.846 101 A HN 0.518 nan 8.150 nan 0.000 0.486 102 G N -0.488 108.305 108.800 -0.013 0.000 2.176 102 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.252 102 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.252 102 G C 0.003 174.898 174.900 -0.008 0.000 1.024 102 G CA 0.444 45.538 45.100 -0.010 0.000 0.755 102 G HN 0.501 nan 8.290 nan 0.000 0.507 103 I N 0.588 121.154 120.570 -0.006 0.000 2.321 103 I HA 0.269 4.438 4.170 -0.000 0.000 0.291 103 I C 0.122 176.241 176.117 0.003 0.000 0.998 103 I CA -0.838 60.460 61.300 -0.003 0.000 1.227 103 I CB 1.305 39.305 38.000 -0.001 0.000 1.368 103 I HN -0.178 nan 8.210 nan 0.000 0.466 104 K N 6.256 126.658 120.400 0.003 0.000 2.184 104 K HA 0.323 4.643 4.320 -0.000 0.000 0.259 104 K C -0.555 176.050 176.600 0.010 0.000 1.119 104 K CA -0.337 55.954 56.287 0.007 0.000 0.991 104 K CB 0.277 32.779 32.500 0.005 0.000 1.522 104 K HN 0.355 nan 8.250 nan 0.000 0.405 105 K N 1.536 121.944 120.400 0.013 0.000 2.482 105 K HA 0.215 4.535 4.320 -0.000 0.000 0.251 105 K C -0.792 175.821 176.600 0.021 0.000 0.936 105 K CA -0.490 55.807 56.287 0.017 0.000 0.791 105 K CB 1.287 33.799 32.500 0.020 0.000 1.213 105 K HN 0.065 nan 8.250 nan 0.000 0.428 106 Q N 1.661 121.474 119.800 0.022 0.000 2.222 106 Q HA 0.467 4.807 4.340 -0.000 0.000 0.252 106 Q C -0.650 175.368 176.000 0.029 0.000 0.926 106 Q CA -0.804 55.014 55.803 0.025 0.000 0.899 106 Q CB 1.906 30.657 28.738 0.023 0.000 1.250 106 Q HN 0.406 nan 8.270 nan 0.000 0.441 107 V N 0.356 120.290 119.914 0.035 0.000 2.628 107 V HA 0.913 5.032 4.120 -0.000 0.000 0.306 107 V C -0.662 175.458 176.094 0.042 0.000 1.045 107 V CA -0.856 61.468 62.300 0.039 0.000 0.905 107 V CB 1.839 33.690 31.823 0.045 0.000 0.997 107 V HN 0.848 nan 8.190 nan 0.000 0.436 108 A N 2.266 125.111 122.820 0.041 0.000 2.488 108 A HA 0.789 5.109 4.320 -0.000 0.000 0.298 108 A C -0.507 177.103 177.584 0.042 0.000 1.044 108 A CA -0.519 51.541 52.037 0.040 0.000 0.693 108 A CB 1.906 20.924 19.000 0.029 0.000 1.272 108 A HN 0.663 nan 8.150 nan 0.000 0.402 109 T N 1.776 116.358 114.554 0.046 0.000 2.771 109 T HA 0.541 4.891 4.350 -0.000 0.000 0.281 109 T C -0.468 174.251 174.700 0.032 0.000 0.982 109 T CA -0.243 61.886 62.100 0.047 0.000 0.978 109 T CB 1.007 69.911 68.868 0.060 0.000 0.930 109 T HN 0.541 nan 8.240 nan 0.000 0.447 110 V N 5.201 125.131 119.914 0.026 0.000 2.417 110 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 110 V C 0.312 176.415 176.094 0.016 0.000 1.024 110 V CA -1.017 61.294 62.300 0.018 0.000 0.861 110 V CB 1.363 33.193 31.823 0.012 0.000 0.985 110 V HN 0.780 nan 8.190 nan 0.000 0.436 111 L N 4.749 125.981 121.223 0.015 0.000 2.490 111 L HA 0.306 4.646 4.340 -0.000 0.000 0.274 111 L C 0.643 177.523 176.870 0.017 0.000 1.201 111 L CA 0.422 55.270 54.840 0.012 0.000 0.869 111 L CB 0.649 42.714 42.059 0.011 0.000 1.123 111 L HN 0.850 nan 8.230 nan 0.000 0.484 112 T N 0.263 114.822 114.554 0.009 0.000 2.841 112 T HA 0.455 4.804 4.350 -0.000 0.000 0.285 112 T C -0.570 174.142 174.700 0.021 0.000 0.991 112 T CA -1.005 61.106 62.100 0.018 0.000 0.966 112 T CB 1.675 70.541 68.868 -0.003 0.000 0.962 112 T HN 0.528 nan 8.240 nan 0.000 0.438 113 Q N 2.025 121.855 119.800 0.051 0.000 2.290 113 Q HA 0.605 4.945 4.340 -0.000 0.000 0.259 113 Q C -0.916 175.117 176.000 0.054 0.000 0.941 113 Q CA -0.957 54.870 55.803 0.039 0.000 0.912 113 Q CB 2.229 30.982 28.738 0.024 0.000 1.244 113 Q HN 0.585 nan 8.270 nan 0.000 0.441 114 V N 3.624 123.558 119.914 0.034 0.000 2.384 114 V HA 0.263 4.383 4.120 -0.000 0.000 0.287 114 V C -0.052 176.069 176.094 0.045 0.000 1.020 114 V CA -0.760 61.564 62.300 0.040 0.000 0.850 114 V CB 1.598 33.437 31.823 0.026 0.000 0.987 114 V HN 0.530 nan 8.190 nan 0.000 0.436 115 V N 6.289 126.234 119.914 0.053 0.000 2.583 115 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 115 V C 0.233 176.365 176.094 0.064 0.000 1.051 115 V CA -0.199 62.132 62.300 0.052 0.000 1.010 115 V CB 1.381 33.234 31.823 0.050 0.000 0.988 115 V HN 0.760 nan 8.190 nan 0.000 0.478 116 V N 0.568 120.534 119.914 0.087 0.000 3.074 116 V HA 0.682 4.802 4.120 -0.000 0.000 0.314 116 V C -0.669 175.503 176.094 0.130 0.000 1.117 116 V CA -0.906 61.469 62.300 0.125 0.000 1.014 116 V CB 2.186 34.125 31.823 0.194 0.000 1.057 116 V HN 0.731 nan 8.190 nan 0.000 0.438 117 D N 2.813 123.302 120.400 0.148 0.000 2.249 117 D HA 0.425 5.065 4.640 -0.000 0.000 0.246 117 D C -1.533 174.853 176.300 0.142 0.000 1.114 117 D CA -2.037 52.026 54.000 0.105 0.000 0.854 117 D CB 2.289 43.137 40.800 0.080 0.000 1.132 117 D HN 0.475 nan 8.370 nan 0.000 0.461 118 P HA -0.105 nan 4.420 nan 0.000 0.221 118 P C 0.709 177.937 177.300 -0.120 0.000 1.145 118 P CA 0.582 63.511 63.100 -0.286 0.000 0.795 118 P CB 0.262 31.799 31.700 -0.272 0.000 0.775 119 A N -0.622 122.211 122.820 0.021 0.000 2.251 119 A HA -0.004 4.316 4.320 -0.000 0.000 0.209 119 A C 1.072 178.741 177.584 0.141 0.000 1.187 119 A CA -0.080 51.993 52.037 0.060 0.000 0.823 119 A CB -0.939 18.079 19.000 0.030 0.000 0.846 119 A HN 0.084 nan 8.150 nan 0.000 0.486 120 D N 0.867 121.416 120.400 0.247 0.000 2.525 120 D HA -0.029 4.610 4.640 -0.000 0.000 0.235 120 D C 1.203 177.614 176.300 0.185 0.000 1.137 120 D CA 0.678 54.804 54.000 0.209 0.000 0.868 120 D CB 0.850 41.783 40.800 0.222 0.000 1.180 120 D HN 0.531 nan 8.370 nan 0.000 0.465 121 E N 3.587 123.837 120.200 0.082 0.000 2.160 121 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 121 E C 1.723 178.342 176.600 0.031 0.000 0.991 121 E CA 1.611 58.045 56.400 0.058 0.000 0.810 121 E CB -0.435 29.281 29.700 0.027 0.000 0.742 121 E HN 0.413 nan 8.360 nan 0.000 0.466 122 A N 0.378 123.171 122.820 -0.044 0.000 1.978 122 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 122 A C 1.946 179.416 177.584 -0.189 0.000 1.170 122 A CA 1.404 53.346 52.037 -0.158 0.000 0.636 122 A CB -1.001 17.827 19.000 -0.285 0.000 0.810 122 A HN 0.364 nan 8.150 nan 0.000 0.448 123 F N -0.067 119.887 119.950 0.007 0.000 2.365 123 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 123 F C 2.256 178.061 175.800 0.008 0.000 1.090 123 F CA 1.487 59.490 58.000 0.006 0.000 1.408 123 F CB 0.043 39.046 39.000 0.005 0.000 1.060 123 F HN 0.155 nan 8.300 nan 0.000 0.534 124 K N -0.612 119.884 120.400 0.160 0.000 2.243 124 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 124 K C 0.282 176.918 176.600 0.060 0.000 1.051 124 K CA 0.764 57.111 56.287 0.101 0.000 0.970 124 K CB -0.072 32.476 32.500 0.080 0.000 0.755 124 K HN 0.041 nan 8.250 nan 0.000 0.465 125 N N 1.042 119.762 118.700 0.033 0.000 2.750 125 N HA 0.125 4.865 4.740 -0.000 0.000 0.253 125 N C -2.923 172.576 175.510 -0.018 0.000 1.408 125 N CA -2.007 51.050 53.050 0.012 0.000 0.780 125 N CB 0.917 39.410 38.487 0.011 0.000 1.191 125 N HN -0.171 nan 8.380 nan 0.000 0.511 126 P HA 0.131 nan 4.420 nan 0.000 0.268 126 P C 0.024 177.294 177.300 -0.050 0.000 1.205 126 P CA 0.092 63.158 63.100 -0.057 0.000 0.771 126 P CB 1.248 32.921 31.700 -0.046 0.000 0.858 127 T N -2.066 112.450 114.554 -0.064 0.000 3.087 127 T HA 0.172 4.522 4.350 -0.000 0.000 0.283 127 T C 0.362 175.025 174.700 -0.062 0.000 0.956 127 T CA -0.313 61.756 62.100 -0.052 0.000 0.894 127 T CB 0.058 68.903 68.868 -0.038 0.000 1.160 127 T HN 0.126 nan 8.240 nan 0.000 0.532 128 K N 3.980 124.332 120.400 -0.080 0.000 2.347 128 K HA 0.418 4.738 4.320 -0.000 0.000 0.262 128 K C -2.896 173.640 176.600 -0.108 0.000 1.052 128 K CA -2.585 53.651 56.287 -0.086 0.000 0.946 128 K CB 1.436 33.884 32.500 -0.087 0.000 1.220 128 K HN 0.277 nan 8.250 nan 0.000 0.450 129 P HA 0.274 nan 4.420 nan 0.000 0.271 129 P C -0.269 176.932 177.300 -0.164 0.000 1.216 129 P CA -0.291 62.720 63.100 -0.148 0.000 0.776 129 P CB 1.307 32.934 31.700 -0.122 0.000 0.881 130 I N 0.533 120.975 120.570 -0.213 0.000 2.984 130 I HA 0.583 4.753 4.170 -0.000 0.000 0.303 130 I C -0.228 175.759 176.117 -0.217 0.000 1.381 130 I CA 0.002 61.191 61.300 -0.186 0.000 0.988 130 I CB 1.955 39.873 38.000 -0.135 0.000 1.307 130 I HN 0.765 nan 8.210 nan 0.000 0.460 131 G N 4.881 113.579 108.800 -0.171 0.000 2.698 131 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.225 131 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.225 131 G C -3.077 171.705 174.900 -0.197 0.000 1.345 131 G CA -0.806 44.213 45.100 -0.135 0.000 0.871 131 G HN 0.513 nan 8.290 nan 0.000 0.540 132 P HA 0.494 nan 4.420 nan 0.000 0.272 132 P C -0.293 176.963 177.300 -0.074 0.000 1.230 132 P CA -0.169 62.918 63.100 -0.022 0.000 0.788 132 P CB 0.204 31.951 31.700 0.079 0.000 0.949 133 F N 1.119 121.137 119.950 0.113 0.000 2.421 133 F HA 0.275 4.802 4.527 -0.001 0.000 0.358 133 F C 0.644 176.546 175.800 0.169 0.000 1.115 133 F CA -0.067 58.021 58.000 0.146 0.000 1.160 133 F CB 0.040 39.103 39.000 0.104 0.000 1.123 133 F HN -0.034 nan 8.300 nan 0.000 0.508 134 L N 1.978 123.420 121.223 0.366 0.000 2.365 134 L HA 0.563 4.902 4.340 -0.000 0.000 0.267 134 L C 0.621 177.654 176.870 0.272 0.000 1.033 134 L CA -1.089 53.905 54.840 0.257 0.000 0.802 134 L CB 1.572 43.737 42.059 0.177 0.000 1.267 134 L HN 0.571 nan 8.230 nan 0.000 0.457 135 T N -3.706 110.923 114.554 0.125 0.000 2.788 135 T HA 0.057 4.407 4.350 -0.000 0.000 0.287 135 T C 0.840 175.460 174.700 -0.133 0.000 1.007 135 T CA -0.423 61.728 62.100 0.084 0.000 1.005 135 T CB 1.288 70.165 68.868 0.015 0.000 1.012 135 T HN 0.759 nan 8.240 nan 0.000 0.530 136 E N 0.404 120.460 120.200 -0.240 0.000 2.077 136 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 136 E C 2.339 178.589 176.600 -0.583 0.000 0.989 136 E CA 1.120 57.053 56.400 -0.778 0.000 0.800 136 E CB -0.555 28.929 29.700 -0.359 0.000 0.746 136 E HN 0.800 nan 8.360 nan 0.000 0.452 137 A N 1.106 123.743 122.820 -0.305 0.000 1.902 137 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 137 A C 1.910 179.338 177.584 -0.259 0.000 1.181 137 A CA 1.720 53.614 52.037 -0.239 0.000 0.623 137 A CB -0.498 18.418 19.000 -0.140 0.000 0.818 137 A HN 0.326 nan 8.150 nan 0.000 0.443 138 E N -0.266 119.792 120.200 -0.237 0.000 2.072 138 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 138 E C 2.321 178.684 176.600 -0.395 0.000 0.985 138 E CA 0.911 57.171 56.400 -0.233 0.000 0.801 138 E CB -0.296 29.320 29.700 -0.140 0.000 0.750 138 E HN 0.614 nan 8.360 nan 0.000 0.452 139 A N 1.853 124.366 122.820 -0.512 0.000 1.933 139 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 139 A C 2.076 179.273 177.584 -0.645 0.000 1.175 139 A CA 1.655 53.227 52.037 -0.776 0.000 0.628 139 A CB -0.402 18.250 19.000 -0.578 0.000 0.814 139 A HN 0.089 nan 8.150 nan 0.000 0.444 140 K N -0.106 119.980 120.400 -0.523 0.000 2.032 140 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 140 K C 2.081 178.522 176.600 -0.264 0.000 1.048 140 K CA 1.903 57.975 56.287 -0.359 0.000 0.927 140 K CB -0.215 32.100 32.500 -0.308 0.000 0.712 140 K HN 0.623 nan 8.250 nan 0.000 0.441 141 E N -0.220 119.826 120.200 -0.257 0.000 2.106 141 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 141 E C 1.654 178.140 176.600 -0.191 0.000 0.984 141 E CA 0.996 57.285 56.400 -0.185 0.000 0.806 141 E CB -0.148 29.459 29.700 -0.155 0.000 0.750 141 E HN 0.438 nan 8.360 nan 0.000 0.458 142 A N 0.431 123.063 122.820 -0.312 0.000 2.121 142 A HA -0.067 4.252 4.320 -0.000 0.000 0.218 142 A C 1.972 179.466 177.584 -0.150 0.000 1.154 142 A CA 0.972 52.830 52.037 -0.298 0.000 0.679 142 A CB -0.303 18.308 19.000 -0.648 0.000 0.795 142 A HN 0.326 nan 8.150 nan 0.000 0.458 143 M N -1.045 118.462 119.600 -0.154 0.000 2.502 143 M HA -0.012 4.467 4.480 -0.000 0.000 0.243 143 M C 1.716 178.022 176.300 0.011 0.000 1.130 143 M CA 0.273 55.581 55.300 0.013 0.000 1.055 143 M CB 0.008 32.624 32.600 0.027 0.000 1.457 143 M HN 0.488 nan 8.290 nan 0.000 0.488 144 Q N 0.413 120.197 119.800 -0.027 0.000 2.226 144 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 144 Q C 1.737 177.740 176.000 0.006 0.000 0.975 144 Q CA 1.399 57.192 55.803 -0.016 0.000 0.866 144 Q CB -0.131 28.587 28.738 -0.034 0.000 0.915 144 Q HN 0.525 nan 8.270 nan 0.000 0.440 145 A N -0.317 122.514 122.820 0.018 0.000 2.307 145 A HA 0.415 4.735 4.320 -0.000 0.000 0.218 145 A C 1.358 178.968 177.584 0.043 0.000 1.228 145 A CA 0.645 52.698 52.037 0.027 0.000 0.857 145 A CB 0.048 19.065 19.000 0.028 0.000 0.897 145 A HN 0.430 nan 8.150 nan 0.000 0.495 146 G N -1.778 107.056 108.800 0.057 0.000 2.218 146 G HA2 0.116 4.076 3.960 -0.000 0.000 0.216 146 G HA3 0.116 4.076 3.960 -0.000 0.000 0.216 146 G C 0.554 175.514 174.900 0.101 0.000 0.994 146 G CA 0.024 45.166 45.100 0.069 0.000 0.637 146 G HN 1.546 nan 8.290 nan 0.000 0.505 147 A N 1.167 124.068 122.820 0.134 0.000 2.445 147 A HA 0.575 4.894 4.320 -0.000 0.000 0.242 147 A C 0.506 178.230 177.584 0.234 0.000 1.075 147 A CA 0.330 52.475 52.037 0.180 0.000 0.777 147 A CB 0.185 19.345 19.000 0.266 0.000 1.013 147 A HN 0.632 nan 8.150 nan 0.000 0.493 148 I N 1.659 122.325 120.570 0.159 0.000 2.336 148 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 148 I C -0.808 175.387 176.117 0.131 0.000 0.991 148 I CA -0.077 61.322 61.300 0.166 0.000 1.227 148 I CB 0.542 38.588 38.000 0.077 0.000 1.366 148 I HN 0.444 nan 8.210 nan 0.000 0.466 149 F N 5.125 125.156 119.950 0.135 0.000 2.551 149 F HA 0.512 5.039 4.527 -0.000 0.000 0.316 149 F C 0.218 176.192 175.800 0.290 0.000 1.089 149 F CA -0.680 57.442 58.000 0.204 0.000 0.915 149 F CB 1.995 41.146 39.000 0.251 0.000 1.186 149 F HN 0.243 nan 8.300 nan 0.000 0.456 150 K N 1.566 122.151 120.400 0.309 0.000 2.371 150 K HA 0.310 4.630 4.320 -0.000 0.000 0.251 150 K C -1.038 175.441 176.600 -0.202 0.000 0.934 150 K CA -1.043 55.293 56.287 0.081 0.000 0.798 150 K CB 2.783 35.274 32.500 -0.014 0.000 1.204 150 K HN 0.637 nan 8.250 nan 0.000 0.427 151 E N 2.256 121.962 120.200 -0.824 0.000 2.338 151 E HA 0.018 4.368 4.350 -0.000 0.000 0.272 151 E C -0.926 175.389 176.600 -0.475 0.000 1.029 151 E CA -0.320 55.365 56.400 -1.191 0.000 0.872 151 E CB 0.652 29.298 29.700 -1.757 0.000 1.015 151 E HN 0.347 nan 8.360 nan 0.000 0.417 152 D N 4.207 124.445 120.400 -0.270 0.000 2.477 152 D HA 0.189 4.829 4.640 -0.000 0.000 0.239 152 D C -0.553 175.684 176.300 -0.105 0.000 1.102 152 D CA -0.273 53.685 54.000 -0.070 0.000 0.901 152 D CB 1.199 42.103 40.800 0.174 0.000 1.026 152 D HN 0.559 nan 8.370 nan 0.000 0.515 153 A N 1.159 123.899 122.820 -0.134 0.000 2.572 153 A HA 0.322 4.642 4.320 -0.000 0.000 0.256 153 A C 1.600 179.142 177.584 -0.069 0.000 1.041 153 A CA 1.057 53.033 52.037 -0.101 0.000 0.790 153 A CB -0.248 18.705 19.000 -0.079 0.000 0.947 153 A HN 0.842 nan 8.150 nan 0.000 0.518 154 G N 2.511 111.280 108.800 -0.053 0.000 2.195 154 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 154 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 154 G C 0.981 175.828 174.900 -0.088 0.000 0.984 154 G CA 0.762 45.830 45.100 -0.052 0.000 0.633 154 G HN 0.854 nan 8.290 nan 0.000 0.525 155 R N -0.289 120.143 120.500 -0.113 0.000 2.276 155 R HA 0.516 4.856 4.340 -0.000 0.000 0.195 155 R C 1.302 177.557 176.300 -0.074 0.000 0.908 155 R CA 0.859 56.804 56.100 -0.258 0.000 1.083 155 R CB 0.852 30.833 30.300 -0.532 0.000 1.182 155 R HN 1.343 nan 8.270 nan 0.000 0.608 156 G N 0.222 109.097 108.800 0.125 0.000 2.302 156 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.276 156 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.276 156 G C -2.055 173.045 174.900 0.333 0.000 1.316 156 G CA -1.002 44.302 45.100 0.341 0.000 0.988 156 G HN 0.073 nan 8.290 nan 0.000 0.479 157 W N 0.848 122.313 121.300 0.274 0.000 2.587 157 W HA 0.840 5.500 4.660 -0.000 0.000 0.324 157 W C 0.545 177.225 176.519 0.268 0.000 1.040 157 W CA -0.600 56.898 57.345 0.256 0.000 1.222 157 W CB 1.780 31.376 29.460 0.226 0.000 1.381 157 W HN 0.532 nan 8.180 nan 0.000 0.483 158 R N 1.724 122.410 120.500 0.310 0.000 2.807 158 R HA 0.413 4.753 4.340 -0.000 0.000 0.276 158 R C -0.441 175.657 176.300 -0.337 0.000 0.979 158 R CA -1.430 54.666 56.100 -0.007 0.000 0.928 158 R CB 2.488 32.610 30.300 -0.296 0.000 1.191 158 R HN 0.365 nan 8.270 nan 0.000 0.471 159 K N 1.365 121.248 120.400 -0.863 0.000 2.350 159 K HA 0.186 4.506 4.320 -0.000 0.000 0.279 159 K C -0.944 175.339 176.600 -0.528 0.000 1.027 159 K CA -0.109 55.417 56.287 -1.268 0.000 0.969 159 K CB 0.762 32.644 32.500 -1.031 0.000 0.954 159 K HN 0.227 nan 8.250 nan 0.000 0.474 160 V N 6.000 125.688 119.914 -0.376 0.000 2.378 160 V HA 0.275 4.395 4.120 -0.000 0.000 0.288 160 V C -0.319 175.684 176.094 -0.152 0.000 1.016 160 V CA -0.863 61.318 62.300 -0.199 0.000 0.840 160 V CB 1.179 32.931 31.823 -0.117 0.000 0.994 160 V HN 0.669 nan 8.190 nan 0.000 0.431 161 V N 3.807 123.640 119.914 -0.134 0.000 2.975 161 V HA 0.794 4.914 4.120 -0.000 0.000 0.318 161 V C -2.474 173.549 176.094 -0.118 0.000 1.077 161 V CA -2.588 59.648 62.300 -0.105 0.000 1.000 161 V CB 1.955 33.721 31.823 -0.096 0.000 1.066 161 V HN 0.656 nan 8.190 nan 0.000 0.452 162 P HA 0.209 nan 4.420 nan 0.000 0.274 162 P C -0.421 176.733 177.300 -0.243 0.000 1.237 162 P CA -0.140 62.803 63.100 -0.262 0.000 0.793 162 P CB 1.541 32.918 31.700 -0.539 0.000 0.977 163 S N 1.779 117.352 115.700 -0.212 0.000 2.150 163 S HA 0.367 4.837 4.470 -0.000 0.000 0.171 163 S C -2.245 172.278 174.600 -0.128 0.000 1.620 163 S CA -1.736 56.386 58.200 -0.131 0.000 1.190 163 S CB -0.437 62.724 63.200 -0.065 0.000 1.102 163 S HN 0.272 nan 8.310 nan 0.000 0.464 164 P HA 0.348 nan 4.420 nan 0.000 0.276 164 P C -0.767 176.524 177.300 -0.016 0.000 1.244 164 P CA -0.615 62.391 63.100 -0.157 0.000 0.801 164 P CB 0.688 32.228 31.700 -0.268 0.000 1.006 165 K N 1.805 122.204 120.400 -0.000 0.000 2.185 165 K HA 0.329 4.649 4.320 -0.000 0.000 0.271 165 K C -2.029 174.586 176.600 0.025 0.000 1.013 165 K CA -1.977 54.313 56.287 0.005 0.000 0.943 165 K CB -0.106 32.349 32.500 -0.075 0.000 0.998 165 K HN 0.419 nan 8.250 nan 0.000 0.468 166 P HA 0.182 nan 4.420 nan 0.000 0.282 166 P C 0.403 177.718 177.300 0.025 0.000 1.262 166 P CA -0.169 62.955 63.100 0.040 0.000 0.773 166 P CB 0.409 32.140 31.700 0.051 0.000 0.879 167 I N -1.002 119.588 120.570 0.034 0.000 4.057 167 I HA 0.439 4.608 4.170 -0.000 0.000 0.334 167 I C -0.209 175.927 176.117 0.031 0.000 1.308 167 I CA 0.190 61.505 61.300 0.027 0.000 1.125 167 I CB 0.306 38.324 38.000 0.029 0.000 1.034 167 I HN 0.109 nan 8.210 nan 0.000 0.401 168 D N 0.511 120.935 120.400 0.040 0.000 2.728 168 D HA 0.472 5.112 4.640 -0.000 0.000 0.249 168 D C -1.550 174.782 176.300 0.053 0.000 1.225 168 D CA -0.406 53.621 54.000 0.045 0.000 0.748 168 D CB 2.091 42.925 40.800 0.056 0.000 1.326 168 D HN 0.123 nan 8.370 nan 0.000 0.426 169 I N 3.264 123.864 120.570 0.050 0.000 2.420 169 I HA 0.175 4.344 4.170 -0.000 0.000 0.282 169 I C 0.813 176.969 176.117 0.066 0.000 1.019 169 I CA -0.622 60.709 61.300 0.052 0.000 1.130 169 I CB 1.547 39.562 38.000 0.024 0.000 1.262 169 I HN 0.550 nan 8.210 nan 0.000 0.454 170 H N 4.394 123.466 119.070 0.003 0.000 2.321 170 H HA -0.200 4.356 4.556 -0.000 0.000 0.295 170 H C 1.109 176.438 175.328 0.002 0.000 1.102 170 H CA 2.115 58.165 56.048 0.003 0.000 1.266 170 H CB 0.405 30.168 29.762 0.002 0.000 1.363 170 H HN 0.532 nan 8.280 nan 0.000 0.492 171 E N -0.368 119.804 120.200 -0.047 0.000 2.403 171 E HA 0.227 4.577 4.350 -0.000 0.000 0.187 171 E C 1.717 178.275 176.600 -0.069 0.000 1.073 171 E CA 0.442 56.787 56.400 -0.092 0.000 0.888 171 E CB 0.073 29.767 29.700 -0.010 0.000 1.035 171 E HN 0.544 nan 8.360 nan 0.000 0.471 172 A N 1.012 123.795 122.820 -0.062 0.000 1.892 172 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 172 A C 2.159 179.719 177.584 -0.040 0.000 1.188 172 A CA 1.954 53.969 52.037 -0.036 0.000 0.631 172 A CB -0.375 18.611 19.000 -0.023 0.000 0.822 172 A HN 0.383 nan 8.150 nan 0.000 0.447 173 E N -1.154 119.009 120.200 -0.061 0.000 2.110 173 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 173 E C 1.945 178.521 176.600 -0.040 0.000 0.988 173 E CA 1.526 57.898 56.400 -0.048 0.000 0.804 173 E CB -0.137 29.528 29.700 -0.059 0.000 0.745 173 E HN 0.571 nan 8.360 nan 0.000 0.458 174 T N 0.964 115.487 114.554 -0.051 0.000 2.777 174 T HA -0.096 4.253 4.350 -0.000 0.000 0.266 174 T C 1.846 176.535 174.700 -0.019 0.000 1.040 174 T CA 1.218 63.298 62.100 -0.034 0.000 1.141 174 T CB -0.140 68.706 68.868 -0.036 0.000 0.868 174 T HN 0.182 nan 8.240 nan 0.000 0.444 175 I N 1.388 121.947 120.570 -0.018 0.000 2.226 175 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 175 I C 2.544 178.659 176.117 -0.004 0.000 1.100 175 I CA 1.211 62.506 61.300 -0.008 0.000 1.374 175 I CB -0.418 37.576 38.000 -0.009 0.000 1.057 175 I HN 0.340 nan 8.210 nan 0.000 0.413 176 N N -0.001 118.695 118.700 -0.006 0.000 2.166 176 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 176 N C 1.720 177.231 175.510 0.001 0.000 1.019 176 N CA 1.601 54.651 53.050 -0.000 0.000 0.856 176 N CB 0.145 38.631 38.487 -0.001 0.000 0.993 176 N HN 0.252 nan 8.380 nan 0.000 0.426 177 T N 1.285 115.836 114.554 -0.004 0.000 2.746 177 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 177 T C 1.874 176.575 174.700 0.002 0.000 1.039 177 T CA 0.750 62.849 62.100 -0.002 0.000 1.142 177 T CB -0.110 68.754 68.868 -0.006 0.000 0.866 177 T HN 0.196 nan 8.240 nan 0.000 0.444 178 L N 0.163 121.388 121.223 0.003 0.000 2.093 178 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 178 L C 2.400 179.277 176.870 0.011 0.000 1.085 178 L CA 1.049 55.893 54.840 0.007 0.000 0.755 178 L CB -0.537 41.527 42.059 0.008 0.000 0.904 178 L HN 0.280 nan 8.230 nan 0.000 0.435 179 I N -0.039 120.537 120.570 0.011 0.000 2.226 179 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 179 I C 2.363 178.489 176.117 0.015 0.000 1.100 179 I CA 1.446 62.755 61.300 0.015 0.000 1.374 179 I CB -0.301 37.708 38.000 0.015 0.000 1.057 179 I HN 0.204 nan 8.210 nan 0.000 0.413 180 K N 0.671 121.079 120.400 0.012 0.000 2.360 180 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 180 K C 0.685 177.292 176.600 0.011 0.000 1.046 180 K CA 1.067 57.361 56.287 0.012 0.000 0.945 180 K CB -0.265 32.240 32.500 0.009 0.000 0.750 180 K HN 0.323 nan 8.250 nan 0.000 0.464 181 N N 1.070 119.776 118.700 0.011 0.000 2.320 181 N HA -0.015 4.725 4.740 -0.000 0.000 0.237 181 N C -0.948 174.569 175.510 0.012 0.000 1.129 181 N CA 0.033 53.090 53.050 0.010 0.000 0.854 181 N CB 0.551 39.044 38.487 0.009 0.000 1.083 181 N HN 0.041 nan 8.380 nan 0.000 0.504 182 D N 0.163 120.572 120.400 0.015 0.000 2.751 182 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 182 D C -0.944 175.368 176.300 0.019 0.000 1.149 182 D CA 0.669 54.679 54.000 0.017 0.000 0.682 182 D CB -1.016 39.793 40.800 0.015 0.000 1.068 182 D HN 0.365 nan 8.370 nan 0.000 0.429 183 I N 0.736 121.317 120.570 0.019 0.000 2.377 183 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 183 I C 0.880 177.012 176.117 0.024 0.000 0.987 183 I CA -1.113 60.200 61.300 0.020 0.000 1.185 183 I CB 1.459 39.470 38.000 0.018 0.000 1.341 183 I HN -0.028 nan 8.210 nan 0.000 0.455 184 I N 5.542 126.129 120.570 0.027 0.000 2.396 184 I HA 0.104 4.273 4.170 -0.000 0.000 0.289 184 I C 0.596 176.731 176.117 0.031 0.000 1.056 184 I CA 0.027 61.346 61.300 0.031 0.000 1.365 184 I CB 0.713 38.734 38.000 0.036 0.000 1.407 184 I HN 0.606 nan 8.210 nan 0.000 0.509 185 T N 4.709 119.279 114.554 0.027 0.000 2.895 185 T HA 0.706 5.056 4.350 -0.000 0.000 0.283 185 T C -0.406 174.313 174.700 0.033 0.000 1.014 185 T CA -0.735 61.381 62.100 0.027 0.000 1.037 185 T CB 1.809 70.687 68.868 0.017 0.000 1.006 185 T HN 0.323 nan 8.240 nan 0.000 0.468 186 I N 3.040 123.636 120.570 0.043 0.000 2.382 186 I HA 0.510 4.679 4.170 -0.000 0.000 0.286 186 I C 0.189 176.329 176.117 0.039 0.000 1.002 186 I CA -0.484 60.854 61.300 0.064 0.000 1.135 186 I CB 1.602 39.664 38.000 0.104 0.000 1.288 186 I HN 1.011 nan 8.210 nan 0.000 0.448 187 S N 2.694 118.395 115.700 0.001 0.000 2.705 187 S HA 0.428 4.897 4.470 -0.000 0.000 0.280 187 S C 0.090 174.630 174.600 -0.101 0.000 1.174 187 S CA -0.662 57.518 58.200 -0.033 0.000 0.823 187 S CB 1.804 64.991 63.200 -0.020 0.000 1.162 187 S HN 0.755 nan 8.310 nan 0.000 0.487 188 C N 0.411 119.652 119.300 -0.098 0.000 4.331 188 C HA -0.026 4.434 4.460 -0.000 0.000 0.293 188 C C 1.217 176.058 174.990 -0.248 0.000 1.436 188 C CA 0.385 59.327 59.018 -0.127 0.000 1.993 188 C CB -2.501 25.179 27.740 -0.100 0.000 1.266 188 C HN 1.392 nan 8.230 nan 0.000 0.795 189 G N -0.398 108.195 108.800 -0.344 0.000 2.272 189 G HA2 0.467 4.426 3.960 -0.000 0.000 0.247 189 G HA3 0.467 4.426 3.960 -0.000 0.000 0.247 189 G C 1.115 175.817 174.900 -0.330 0.000 1.272 189 G CA 0.702 45.386 45.100 -0.695 0.000 0.921 189 G HN 2.171 nan 8.290 nan 0.000 0.495 190 G N 0.877 109.500 108.800 -0.294 0.000 2.168 190 G HA2 0.141 4.101 3.960 -0.000 0.000 0.257 190 G HA3 0.141 4.101 3.960 -0.000 0.000 0.257 190 G C 1.462 176.301 174.900 -0.102 0.000 0.997 190 G CA 1.050 46.084 45.100 -0.110 0.000 0.708 190 G HN 2.597 nan 8.290 nan 0.000 0.520 191 G N -2.056 106.667 108.800 -0.128 0.000 2.195 191 G HA2 0.448 4.407 3.960 -0.000 0.000 0.246 191 G HA3 0.448 4.407 3.960 -0.000 0.000 0.246 191 G C 1.515 176.379 174.900 -0.060 0.000 0.984 191 G CA 0.710 45.760 45.100 -0.084 0.000 0.633 191 G HN 2.976 nan 8.290 nan 0.000 0.525 192 G N -1.029 107.728 108.800 -0.071 0.000 2.629 192 G HA2 0.187 4.147 3.960 -0.000 0.000 0.686 192 G HA3 0.187 4.147 3.960 -0.000 0.000 0.686 192 G C -0.288 174.597 174.900 -0.024 0.000 1.232 192 G CA -0.310 44.765 45.100 -0.042 0.000 0.803 192 G HN 1.213 nan 8.290 nan 0.000 0.638 193 I N 2.390 122.953 120.570 -0.013 0.000 2.436 193 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 193 I C -1.829 174.292 176.117 0.005 0.000 1.083 193 I CA -1.592 59.704 61.300 -0.006 0.000 1.372 193 I CB 1.185 39.182 38.000 -0.005 0.000 1.408 193 I HN 0.153 nan 8.210 nan 0.000 0.516 194 P HA 0.104 nan 4.420 nan 0.000 0.271 194 P C -0.755 176.568 177.300 0.039 0.000 1.233 194 P CA -0.049 63.072 63.100 0.034 0.000 0.764 194 P CB 0.745 32.471 31.700 0.044 0.000 0.825 195 V N 2.068 122.005 119.914 0.039 0.000 3.078 195 V HA 0.890 5.010 4.120 -0.000 0.000 0.311 195 V C -0.405 175.705 176.094 0.027 0.000 1.138 195 V CA -1.238 61.073 62.300 0.018 0.000 1.007 195 V CB 2.216 34.027 31.823 -0.020 0.000 1.045 195 V HN 0.386 nan 8.190 nan 0.000 0.432 196 V N -1.016 118.898 119.914 -0.001 0.000 3.049 196 V HA 1.080 5.200 4.120 -0.000 0.000 0.309 196 V C 0.403 176.475 176.094 -0.036 0.000 1.148 196 V CA 0.020 62.312 62.300 -0.014 0.000 0.990 196 V CB 0.859 32.654 31.823 -0.046 0.000 1.039 196 V HN 2.846 nan 8.190 nan 0.000 0.430 197 G N 1.703 110.482 108.800 -0.034 0.000 2.804 197 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.230 197 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.230 197 G C 0.437 175.317 174.900 -0.033 0.000 1.386 197 G CA 0.979 46.057 45.100 -0.036 0.000 0.875 197 G HN 1.585 nan 8.290 nan 0.000 0.557 198 Q N -0.782 119.001 119.800 -0.029 0.000 2.181 198 Q HA -0.115 4.225 4.340 -0.000 0.000 0.205 198 Q C 1.952 177.929 176.000 -0.039 0.000 0.980 198 Q CA 2.103 57.890 55.803 -0.026 0.000 0.862 198 Q CB -0.080 28.647 28.738 -0.019 0.000 0.905 198 Q HN 0.593 nan 8.270 nan 0.000 0.429 199 E N 0.066 120.240 120.200 -0.044 0.000 2.479 199 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 199 E C 0.276 176.834 176.600 -0.071 0.000 1.049 199 E CA 0.001 56.370 56.400 -0.051 0.000 0.870 199 E CB 0.226 29.902 29.700 -0.040 0.000 0.944 199 E HN 0.402 nan 8.360 nan 0.000 0.492 200 L N 1.264 122.442 121.223 -0.076 0.000 3.677 200 L HA -0.250 4.089 4.340 -0.000 0.000 0.464 200 L C 0.489 177.322 176.870 -0.063 0.000 1.278 200 L CA 0.358 55.145 54.840 -0.088 0.000 0.806 200 L CB -1.454 40.505 42.059 -0.166 0.000 1.610 200 L HN 0.085 nan 8.230 nan 0.000 0.867 201 K N 1.161 121.534 120.400 -0.046 0.000 2.412 201 K HA 0.359 4.679 4.320 -0.000 0.000 0.281 201 K C 0.968 177.556 176.600 -0.020 0.000 1.027 201 K CA 0.445 56.712 56.287 -0.034 0.000 0.989 201 K CB 0.816 33.296 32.500 -0.035 0.000 0.935 201 K HN 0.251 nan 8.250 nan 0.000 0.475 202 G N 2.060 110.853 108.800 -0.012 0.000 2.491 202 G HA2 0.365 4.324 3.960 -0.000 0.000 0.242 202 G HA3 0.365 4.324 3.960 -0.000 0.000 0.242 202 G C -0.622 174.290 174.900 0.020 0.000 1.266 202 G CA -0.437 44.665 45.100 0.003 0.000 0.844 202 G HN 0.548 nan 8.290 nan 0.000 0.571 203 V N -0.604 119.338 119.914 0.046 0.000 2.925 203 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 203 V C -0.356 175.786 176.094 0.080 0.000 1.104 203 V CA -1.354 60.996 62.300 0.083 0.000 0.954 203 V CB 2.164 34.083 31.823 0.161 0.000 1.022 203 V HN 0.738 nan 8.190 nan 0.000 0.427 204 E N 2.494 122.740 120.200 0.077 0.000 2.070 204 E HA 0.653 5.003 4.350 -0.000 0.000 0.282 204 E C 0.018 176.639 176.600 0.036 0.000 1.104 204 E CA 0.181 56.606 56.400 0.041 0.000 0.876 204 E CB 1.293 31.008 29.700 0.025 0.000 1.055 204 E HN 1.132 nan 8.360 nan 0.000 0.401 205 A N 2.451 125.273 122.820 0.003 0.000 2.564 205 A HA 0.540 4.860 4.320 -0.000 0.000 0.291 205 A C -1.426 176.127 177.584 -0.051 0.000 1.102 205 A CA -0.638 51.371 52.037 -0.046 0.000 0.660 205 A CB 1.576 20.536 19.000 -0.066 0.000 1.283 205 A HN 0.261 nan 8.150 nan 0.000 0.430 206 V N 1.506 121.376 119.914 -0.075 0.000 2.380 206 V HA 0.360 4.479 4.120 -0.000 0.000 0.286 206 V C -0.543 175.515 176.094 -0.061 0.000 1.015 206 V CA -0.069 62.193 62.300 -0.063 0.000 0.834 206 V CB 1.051 32.832 31.823 -0.070 0.000 1.009 206 V HN 0.650 nan 8.190 nan 0.000 0.428 207 I N 3.831 124.376 120.570 -0.041 0.000 2.416 207 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 207 I C 0.794 176.889 176.117 -0.036 0.000 1.051 207 I CA -0.032 61.258 61.300 -0.016 0.000 1.375 207 I CB 0.692 38.694 38.000 0.005 0.000 1.407 207 I HN 0.616 nan 8.210 nan 0.000 0.516 208 D N 7.044 127.422 120.400 -0.037 0.000 2.487 208 D HA -0.074 4.566 4.640 -0.000 0.000 0.243 208 D C 1.164 177.379 176.300 -0.140 0.000 1.154 208 D CA 0.084 53.983 54.000 -0.168 0.000 0.876 208 D CB 1.030 41.566 40.800 -0.439 0.000 1.161 208 D HN 0.658 nan 8.370 nan 0.000 0.478 209 K N 3.493 123.800 120.400 -0.155 0.000 2.147 209 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 209 K C 0.722 177.247 176.600 -0.124 0.000 1.049 209 K CA 1.112 57.324 56.287 -0.126 0.000 0.936 209 K CB 0.181 32.607 32.500 -0.123 0.000 0.722 209 K HN 0.316 nan 8.250 nan 0.000 0.446 210 D N 0.484 120.769 120.400 -0.193 0.000 2.194 210 D HA -0.035 4.605 4.640 -0.000 0.000 0.204 210 D C 1.874 178.175 176.300 0.002 0.000 0.964 210 D CA 0.881 54.790 54.000 -0.152 0.000 0.846 210 D CB -0.198 40.465 40.800 -0.228 0.000 0.962 210 D HN 0.296 nan 8.370 nan 0.000 0.490 211 F N 1.553 121.470 119.950 -0.056 0.000 2.186 211 F HA -0.087 4.439 4.527 -0.000 0.000 0.299 211 F C 2.627 178.402 175.800 -0.043 0.000 1.090 211 F CA 0.366 58.342 58.000 -0.041 0.000 1.307 211 F CB 0.016 38.995 39.000 -0.034 0.000 1.019 211 F HN -0.067 nan 8.300 nan 0.000 0.489 212 A N -0.160 122.738 122.820 0.131 0.000 1.902 212 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 212 A C 2.268 179.857 177.584 0.009 0.000 1.181 212 A CA 2.003 54.069 52.037 0.049 0.000 0.623 212 A CB -0.970 18.030 19.000 0.001 0.000 0.818 212 A HN 0.286 nan 8.150 nan 0.000 0.443 213 S N -0.520 115.166 115.700 -0.023 0.000 2.382 213 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 213 S C 1.985 176.534 174.600 -0.084 0.000 1.027 213 S CA 1.232 59.391 58.200 -0.068 0.000 0.991 213 S CB -0.252 62.889 63.200 -0.098 0.000 0.823 213 S HN 0.643 nan 8.310 nan 0.000 0.469 214 E N 1.606 121.784 120.200 -0.036 0.000 2.106 214 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 214 E C 2.004 178.622 176.600 0.030 0.000 0.984 214 E CA 1.083 57.462 56.400 -0.035 0.000 0.806 214 E CB -0.119 29.629 29.700 0.080 0.000 0.750 214 E HN 0.243 nan 8.360 nan 0.000 0.458 215 K N 0.763 121.190 120.400 0.045 0.000 2.057 215 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 215 K C 2.256 178.877 176.600 0.035 0.000 1.049 215 K CA 0.909 57.225 56.287 0.048 0.000 0.931 215 K CB -0.712 31.812 32.500 0.040 0.000 0.714 215 K HN 0.151 nan 8.250 nan 0.000 0.440 216 L N 0.471 121.697 121.223 0.006 0.000 2.046 216 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 216 L C 2.109 178.979 176.870 -0.001 0.000 1.077 216 L CA 2.191 57.029 54.840 -0.005 0.000 0.747 216 L CB -1.071 40.971 42.059 -0.029 0.000 0.896 216 L HN 0.229 nan 8.230 nan 0.000 0.432 217 A N -0.862 121.932 122.820 -0.044 0.000 1.940 217 A HA -0.257 4.062 4.320 -0.000 0.000 0.219 217 A C 2.192 179.886 177.584 0.183 0.000 1.176 217 A CA 2.041 54.044 52.037 -0.056 0.000 0.631 217 A CB -0.638 18.080 19.000 -0.469 0.000 0.814 217 A HN 0.642 nan 8.150 nan 0.000 0.446 218 E N -0.373 119.958 120.200 0.217 0.000 2.047 218 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 218 E C 1.961 178.627 176.600 0.110 0.000 0.987 218 E CA 1.043 57.570 56.400 0.212 0.000 0.799 218 E CB -0.262 29.532 29.700 0.156 0.000 0.752 218 E HN 0.633 nan 8.360 nan 0.000 0.449 219 L N 0.800 122.066 121.223 0.071 0.000 2.131 219 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 219 L C 2.319 179.211 176.870 0.036 0.000 1.092 219 L CA 0.711 55.576 54.840 0.041 0.000 0.759 219 L CB -0.258 41.816 42.059 0.025 0.000 0.903 219 L HN 0.149 nan 8.230 nan 0.000 0.435 220 V N -4.588 115.352 119.914 0.044 0.000 3.596 220 V HA 0.156 4.276 4.120 -0.000 0.000 0.289 220 V C 0.487 176.613 176.094 0.055 0.000 1.336 220 V CA 0.163 62.484 62.300 0.036 0.000 1.137 220 V CB -0.331 31.506 31.823 0.023 0.000 0.966 220 V HN 0.472 nan 8.190 nan 0.000 0.428 221 D N 0.809 121.256 120.400 0.079 0.000 2.689 221 D HA -0.173 4.467 4.640 -0.000 0.000 0.237 221 D C 0.440 176.810 176.300 0.117 0.000 1.148 221 D CA 0.875 54.929 54.000 0.091 0.000 0.656 221 D CB -1.048 39.783 40.800 0.051 0.000 1.050 221 D HN 1.146 nan 8.370 nan 0.000 0.426 222 A N 0.320 123.241 122.820 0.168 0.000 2.406 222 A HA 0.277 4.597 4.320 -0.000 0.000 0.243 222 A C 1.331 179.076 177.584 0.269 0.000 1.082 222 A CA 0.351 52.486 52.037 0.164 0.000 0.786 222 A CB 0.472 19.519 19.000 0.079 0.000 1.029 222 A HN 0.318 nan 8.150 nan 0.000 0.495 223 D N 0.024 120.536 120.400 0.186 0.000 2.240 223 D HA 0.272 4.911 4.640 -0.000 0.000 0.206 223 D C 0.621 177.084 176.300 0.273 0.000 0.963 223 D CA 1.720 55.828 54.000 0.180 0.000 0.863 223 D CB 0.196 41.061 40.800 0.108 0.000 0.973 223 D HN 0.679 nan 8.370 nan 0.000 0.501 224 A N 0.347 123.292 122.820 0.209 0.000 2.539 224 A HA 0.555 4.875 4.320 -0.000 0.000 0.296 224 A C -1.768 175.727 177.584 -0.147 0.000 1.073 224 A CA -0.615 51.517 52.037 0.157 0.000 0.700 224 A CB 1.786 20.807 19.000 0.035 0.000 1.296 224 A HN 0.060 nan 8.150 nan 0.000 0.405 225 L N 2.242 123.289 121.223 -0.294 0.000 2.316 225 L HA 0.704 5.044 4.340 -0.000 0.000 0.280 225 L C -1.319 175.422 176.870 -0.215 0.000 1.006 225 L CA -0.297 54.268 54.840 -0.458 0.000 0.836 225 L CB 1.488 43.084 42.059 -0.773 0.000 1.221 225 L HN 0.391 nan 8.230 nan 0.000 0.418 226 V N 7.089 126.894 119.914 -0.183 0.000 2.334 226 V HA 0.428 4.548 4.120 -0.000 0.000 0.281 226 V C 0.173 176.185 176.094 -0.135 0.000 1.016 226 V CA -0.376 61.838 62.300 -0.142 0.000 0.832 226 V CB 1.236 32.977 31.823 -0.138 0.000 0.999 226 V HN 0.598 nan 8.190 nan 0.000 0.439 227 I N 6.207 126.699 120.570 -0.131 0.000 2.297 227 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 227 I C -0.341 175.700 176.117 -0.127 0.000 1.033 227 I CA -0.234 60.992 61.300 -0.125 0.000 1.253 227 I CB 1.047 38.972 38.000 -0.125 0.000 1.396 227 I HN 0.356 nan 8.210 nan 0.000 0.476 228 L N 6.654 127.807 121.223 -0.116 0.000 2.257 228 L HA 0.458 4.798 4.340 -0.000 0.000 0.290 228 L C 0.315 177.117 176.870 -0.113 0.000 1.044 228 L CA 0.065 54.830 54.840 -0.125 0.000 0.810 228 L CB 1.377 43.364 42.059 -0.120 0.000 1.193 228 L HN 0.620 nan 8.230 nan 0.000 0.425 229 T N 0.952 115.433 114.554 -0.122 0.000 2.573 229 T HA 0.404 4.754 4.350 -0.000 0.000 0.259 229 T C 1.012 175.654 174.700 -0.096 0.000 0.886 229 T CA 0.271 62.309 62.100 -0.103 0.000 1.110 229 T CB 1.393 70.198 68.868 -0.105 0.000 1.421 229 T HN 0.600 nan 8.240 nan 0.000 0.523 230 G N 0.473 109.229 108.800 -0.072 0.000 3.026 230 G HA2 0.396 4.356 3.960 -0.000 0.000 0.208 230 G HA3 0.396 4.356 3.960 -0.000 0.000 0.208 230 G C 0.165 175.045 174.900 -0.034 0.000 1.169 230 G CA 0.675 45.746 45.100 -0.048 0.000 0.788 230 G HN 0.921 nan 8.290 nan 0.000 0.533 231 V N -4.042 115.837 119.914 -0.057 0.000 2.925 231 V HA 0.504 4.623 4.120 -0.000 0.000 0.311 231 V C 0.053 176.096 176.094 -0.085 0.000 1.104 231 V CA -0.948 61.334 62.300 -0.029 0.000 0.954 231 V CB 2.088 33.904 31.823 -0.012 0.000 1.022 231 V HN -0.070 nan 8.190 nan 0.000 0.427 232 D N 0.655 121.021 120.400 -0.057 0.000 2.183 232 D HA 0.097 4.737 4.640 -0.000 0.000 0.203 232 D C -0.331 175.652 176.300 -0.528 0.000 0.969 232 D CA 2.062 55.924 54.000 -0.230 0.000 0.842 232 D CB 0.004 40.767 40.800 -0.060 0.000 0.957 232 D HN 0.687 nan 8.370 nan 0.000 0.484 233 Y N -0.856 119.426 120.300 -0.031 0.000 2.504 233 Y HA 0.323 4.873 4.550 -0.001 0.000 0.344 233 Y C -0.048 175.828 175.900 -0.041 0.000 1.023 233 Y CA -1.105 56.976 58.100 -0.031 0.000 1.020 233 Y CB 1.559 40.011 38.460 -0.013 0.000 1.282 233 Y HN -0.414 nan 8.280 nan 0.000 0.454 234 V N 2.072 122.035 119.914 0.082 0.000 2.811 234 V HA 0.229 4.349 4.120 -0.000 0.000 0.302 234 V C 0.098 176.241 176.094 0.083 0.000 1.063 234 V CA -0.245 62.065 62.300 0.017 0.000 1.088 234 V CB 0.446 32.243 31.823 -0.044 0.000 0.982 234 V HN 0.905 nan 8.190 nan 0.000 0.485 235 C N 4.378 123.717 119.300 0.065 0.000 2.913 235 C HA 0.755 5.215 4.460 -0.000 0.000 0.322 235 C C -0.081 174.905 174.990 -0.008 0.000 1.292 235 C CA -0.818 58.235 59.018 0.059 0.000 1.649 235 C CB 1.365 29.203 27.740 0.164 0.000 2.139 235 C HN 0.852 nan 8.230 nan 0.000 0.475 236 I N -0.328 120.121 120.570 -0.202 0.000 2.693 236 I HA 0.569 4.738 4.170 -0.000 0.000 0.303 236 I C -0.372 175.621 176.117 -0.206 0.000 1.025 236 I CA -0.365 60.602 61.300 -0.555 0.000 1.086 236 I CB 1.129 38.441 38.000 -1.146 0.000 1.268 236 I HN 0.740 nan 8.210 nan 0.000 0.440 237 N N 1.774 120.490 118.700 0.027 0.000 2.740 237 N HA -0.290 4.450 4.740 -0.000 0.000 0.248 237 N C -0.594 174.988 175.510 0.120 0.000 1.062 237 N CA 0.712 53.834 53.050 0.120 0.000 0.704 237 N CB -1.544 36.960 38.487 0.028 0.000 0.968 237 N HN 0.802 nan 8.380 nan 0.000 0.547 238 Y N 1.141 121.455 120.300 0.022 0.000 2.805 238 Y HA 0.214 4.763 4.550 -0.001 0.000 0.331 238 Y C 1.708 177.615 175.900 0.013 0.000 1.241 238 Y CA 1.570 59.681 58.100 0.018 0.000 1.546 238 Y CB -0.191 38.294 38.460 0.043 0.000 1.248 238 Y HN 0.451 nan 8.280 nan 0.000 0.559 239 G N 4.072 112.623 108.800 -0.414 0.000 2.189 239 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.267 239 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.267 239 G C 0.351 175.148 174.900 -0.172 0.000 0.975 239 G CA 0.479 45.337 45.100 -0.403 0.000 0.644 239 G HN 0.602 nan 8.290 nan 0.000 0.537 240 K N 0.103 120.449 120.400 -0.090 0.000 2.106 240 K HA 0.451 4.771 4.320 -0.000 0.000 0.246 240 K C -1.521 175.055 176.600 -0.041 0.000 0.987 240 K CA -1.799 54.459 56.287 -0.049 0.000 0.904 240 K CB 1.319 33.809 32.500 -0.016 0.000 1.071 240 K HN -0.143 nan 8.250 nan 0.000 0.453 241 P HA -0.179 nan 4.420 nan 0.000 0.219 241 P C 0.053 177.340 177.300 -0.022 0.000 1.146 241 P CA 1.311 64.395 63.100 -0.027 0.000 0.808 241 P CB 0.106 31.793 31.700 -0.021 0.000 0.779 242 D N -1.207 119.183 120.400 -0.017 0.000 2.460 242 D HA -0.010 4.630 4.640 -0.000 0.000 0.229 242 D C 0.237 176.523 176.300 -0.022 0.000 1.170 242 D CA -0.271 53.719 54.000 -0.016 0.000 0.827 242 D CB -0.884 39.911 40.800 -0.009 0.000 0.973 242 D HN 0.202 nan 8.370 nan 0.000 0.496 243 E N 1.380 121.568 120.200 -0.020 0.000 2.452 243 E HA -0.032 4.317 4.350 -0.000 0.000 0.261 243 E C -0.473 176.109 176.600 -0.030 0.000 0.987 243 E CA 0.114 56.506 56.400 -0.013 0.000 0.926 243 E CB 0.620 30.322 29.700 0.004 0.000 0.934 243 E HN 0.099 nan 8.360 nan 0.000 0.452 244 K N 3.965 124.332 120.400 -0.054 0.000 2.443 244 K HA 0.179 4.499 4.320 -0.000 0.000 0.252 244 K C -1.035 175.525 176.600 -0.068 0.000 0.933 244 K CA -0.591 55.652 56.287 -0.074 0.000 0.792 244 K CB 1.363 33.797 32.500 -0.108 0.000 1.185 244 K HN 0.522 nan 8.250 nan 0.000 0.425 245 Q N 3.565 123.327 119.800 -0.064 0.000 2.288 245 Q HA 0.283 4.623 4.340 -0.000 0.000 0.254 245 Q C -0.540 175.434 176.000 -0.044 0.000 0.932 245 Q CA -0.410 55.365 55.803 -0.048 0.000 0.902 245 Q CB 1.363 30.009 28.738 -0.154 0.000 1.203 245 Q HN 0.443 nan 8.270 nan 0.000 0.415 246 L N 2.560 123.808 121.223 0.042 0.000 2.276 246 L HA 0.267 4.606 4.340 -0.000 0.000 0.286 246 L C 1.008 177.970 176.870 0.153 0.000 1.061 246 L CA -0.248 54.641 54.840 0.082 0.000 0.807 246 L CB 0.875 43.004 42.059 0.115 0.000 1.177 246 L HN 0.861 nan 8.230 nan 0.000 0.429 247 T N -0.549 114.073 114.554 0.113 0.000 2.281 247 T HA 0.204 4.554 4.350 -0.000 0.000 0.180 247 T C 0.601 175.376 174.700 0.124 0.000 0.683 247 T CA -0.576 61.619 62.100 0.160 0.000 1.735 247 T CB 0.019 68.932 68.868 0.075 0.000 3.036 247 T HN 0.327 nan 8.240 nan 0.000 0.399 248 N N 1.510 120.263 118.700 0.090 0.000 2.475 248 N HA 0.496 5.236 4.740 -0.000 0.000 0.267 248 N C -1.030 174.526 175.510 0.076 0.000 1.169 248 N CA -0.078 53.015 53.050 0.072 0.000 0.947 248 N CB 1.309 39.828 38.487 0.054 0.000 1.061 248 N HN 0.455 nan 8.380 nan 0.000 0.466 249 V N 1.415 121.373 119.914 0.074 0.000 3.012 249 V HA 0.492 4.612 4.120 -0.000 0.000 0.307 249 V C -0.149 175.977 176.094 0.053 0.000 1.166 249 V CA -0.657 61.693 62.300 0.084 0.000 0.974 249 V CB 2.141 34.047 31.823 0.138 0.000 1.040 249 V HN 0.845 nan 8.190 nan 0.000 0.428 250 T N 2.444 117.018 114.554 0.034 0.000 2.902 250 T HA 0.450 4.799 4.350 -0.000 0.000 0.280 250 T C 1.113 175.820 174.700 0.011 0.000 0.992 250 T CA 0.118 62.226 62.100 0.014 0.000 1.015 250 T CB 1.551 70.417 68.868 -0.002 0.000 1.044 250 T HN 0.541 nan 8.240 nan 0.000 0.520 251 V N 1.756 121.674 119.914 0.006 0.000 2.332 251 V HA -0.153 3.966 4.120 -0.000 0.000 0.248 251 V C 3.114 179.207 176.094 -0.000 0.000 1.055 251 V CA 2.441 64.746 62.300 0.009 0.000 1.038 251 V CB -1.631 30.194 31.823 0.002 0.000 0.651 251 V HN 1.086 nan 8.190 nan 0.000 0.450 252 A N -0.435 122.374 122.820 -0.019 0.000 1.908 252 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 252 A C 2.173 179.707 177.584 -0.083 0.000 1.181 252 A CA 2.060 54.075 52.037 -0.038 0.000 0.627 252 A CB -0.490 18.486 19.000 -0.039 0.000 0.818 252 A HN 0.650 nan 8.150 nan 0.000 0.445 253 E N -0.260 119.873 120.200 -0.113 0.000 2.077 253 E HA -0.133 4.216 4.350 -0.000 0.000 0.193 253 E C 1.984 178.401 176.600 -0.304 0.000 0.989 253 E CA 1.091 57.325 56.400 -0.278 0.000 0.800 253 E CB -0.293 29.285 29.700 -0.203 0.000 0.746 253 E HN 0.615 nan 8.360 nan 0.000 0.452 254 L N 1.184 122.402 121.223 -0.008 0.000 2.083 254 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 254 L C 2.463 179.474 176.870 0.236 0.000 1.083 254 L CA 0.874 55.846 54.840 0.219 0.000 0.752 254 L CB -0.317 41.832 42.059 0.150 0.000 0.899 254 L HN 0.116 nan 8.230 nan 0.000 0.433 255 E N -0.020 120.238 120.200 0.095 0.000 2.077 255 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 255 E C 1.928 178.577 176.600 0.081 0.000 0.989 255 E CA 1.247 57.704 56.400 0.094 0.000 0.800 255 E CB -0.078 29.645 29.700 0.038 0.000 0.746 255 E HN 0.538 nan 8.360 nan 0.000 0.452 256 E N 0.148 120.340 120.200 -0.012 0.000 2.051 256 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 256 E C 1.985 178.641 176.600 0.094 0.000 0.991 256 E CA 0.903 57.284 56.400 -0.032 0.000 0.799 256 E CB -0.208 29.387 29.700 -0.175 0.000 0.748 256 E HN 0.401 nan 8.360 nan 0.000 0.449 257 Y N 0.523 120.902 120.300 0.132 0.000 2.181 257 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 257 Y C 2.668 178.561 175.900 -0.012 0.000 1.146 257 Y CA 1.144 59.309 58.100 0.109 0.000 1.164 257 Y CB -0.044 38.475 38.460 0.099 0.000 0.982 257 Y HN 0.056 nan 8.280 nan 0.000 0.515 258 K N 0.174 120.776 120.400 0.337 0.000 2.057 258 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 258 K C 1.949 178.618 176.600 0.116 0.000 1.049 258 K CA 1.424 57.886 56.287 0.291 0.000 0.931 258 K CB 0.032 32.772 32.500 0.401 0.000 0.714 258 K HN 0.196 nan 8.250 nan 0.000 0.440 259 Q N -0.288 119.573 119.800 0.101 0.000 2.224 259 Q HA -0.057 4.283 4.340 -0.000 0.000 0.203 259 Q C 1.763 177.764 176.000 0.001 0.000 0.970 259 Q CA 1.277 57.108 55.803 0.048 0.000 0.865 259 Q CB -0.084 28.680 28.738 0.043 0.000 0.922 259 Q HN 0.404 nan 8.270 nan 0.000 0.445 260 A N -0.108 122.709 122.820 -0.005 0.000 2.238 260 A HA 0.329 4.649 4.320 -0.000 0.000 0.208 260 A C 1.437 178.834 177.584 -0.312 0.000 1.177 260 A CA 0.867 52.836 52.037 -0.114 0.000 0.804 260 A CB -0.297 18.693 19.000 -0.016 0.000 0.823 260 A HN 0.397 nan 8.150 nan 0.000 0.482 261 G N -1.281 107.383 108.800 -0.227 0.000 2.147 261 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 261 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 261 G C 0.586 175.288 174.900 -0.330 0.000 1.005 261 G CA 0.522 45.487 45.100 -0.225 0.000 0.713 261 G HN 0.661 nan 8.290 nan 0.000 0.515 262 H N -1.018 117.811 119.070 -0.402 0.000 2.495 262 H HA 0.123 4.678 4.556 -0.000 0.000 0.287 262 H C 0.749 175.782 175.328 -0.492 0.000 1.033 262 H CA 0.800 56.522 56.048 -0.545 0.000 1.307 262 H CB 0.139 29.388 29.762 -0.855 0.000 1.401 262 H HN 0.542 nan 8.280 nan 0.000 0.555 263 F N 0.824 120.838 119.950 0.107 0.000 2.361 263 F HA 0.479 5.005 4.527 -0.001 0.000 0.364 263 F C 0.588 176.397 175.800 0.016 0.000 1.117 263 F CA -1.169 56.853 58.000 0.036 0.000 1.071 263 F CB 0.988 40.013 39.000 0.042 0.000 1.188 263 F HN -0.092 nan 8.300 nan 0.000 0.464 264 A N 6.041 128.952 122.820 0.152 0.000 2.546 264 A HA 0.253 4.573 4.320 -0.000 0.000 0.243 264 A C -2.173 175.454 177.584 0.072 0.000 1.063 264 A CA -1.147 50.943 52.037 0.089 0.000 0.757 264 A CB -0.546 18.497 19.000 0.073 0.000 0.991 264 A HN 0.432 nan 8.150 nan 0.000 0.503 265 P HA 0.211 nan 4.420 nan 0.000 0.272 265 P C 1.005 178.312 177.300 0.013 0.000 1.223 265 P CA 1.255 64.379 63.100 0.040 0.000 0.784 265 P CB 0.943 32.664 31.700 0.035 0.000 0.923 266 G N 0.674 109.468 108.800 -0.010 0.000 2.284 266 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.261 266 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.261 266 G C 0.929 175.797 174.900 -0.054 0.000 0.997 266 G CA 0.814 45.892 45.100 -0.037 0.000 0.621 266 G HN 0.701 nan 8.290 nan 0.000 0.534 267 S N -1.621 114.055 115.700 -0.040 0.000 3.214 267 S HA 0.459 4.929 4.470 -0.000 0.000 0.182 267 S C 1.911 176.467 174.600 -0.073 0.000 0.728 267 S CA 1.270 59.439 58.200 -0.052 0.000 0.814 267 S CB -0.012 63.175 63.200 -0.023 0.000 0.859 267 S HN 0.493 nan 8.310 nan 0.000 0.647 268 M N 1.666 121.236 119.600 -0.050 0.000 2.334 268 M HA 0.306 4.786 4.480 -0.000 0.000 0.266 268 M C 1.696 177.962 176.300 -0.056 0.000 1.082 268 M CA 0.952 56.209 55.300 -0.071 0.000 1.141 268 M CB -0.724 31.843 32.600 -0.054 0.000 1.380 268 M HN 0.444 nan 8.290 nan 0.000 0.440 269 L N 1.768 123.010 121.223 0.031 0.000 2.013 269 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 269 L C -0.909 175.973 176.870 0.019 0.000 1.073 269 L CA 2.476 57.361 54.840 0.076 0.000 0.753 269 L CB -1.893 40.237 42.059 0.118 0.000 0.890 269 L HN 0.222 nan 8.230 nan 0.000 0.432 270 P HA -0.203 nan 4.420 nan 0.000 0.218 270 P C 1.182 178.390 177.300 -0.153 0.000 1.149 270 P CA 1.716 64.694 63.100 -0.203 0.000 0.817 270 P CB -0.104 31.258 31.700 -0.564 0.000 0.785 271 K N -0.682 119.623 120.400 -0.159 0.000 2.057 271 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 271 K C 2.221 178.761 176.600 -0.100 0.000 1.050 271 K CA 0.984 57.190 56.287 -0.135 0.000 0.935 271 K CB -0.405 31.999 32.500 -0.159 0.000 0.715 271 K HN 0.095 nan 8.250 nan 0.000 0.439 272 I N 2.053 122.530 120.570 -0.154 0.000 2.202 272 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 272 I C 2.067 178.166 176.117 -0.029 0.000 1.091 272 I CA 1.610 62.786 61.300 -0.206 0.000 1.368 272 I CB -1.006 36.717 38.000 -0.461 0.000 1.058 272 I HN 0.243 nan 8.210 nan 0.000 0.410 273 E N 1.020 121.268 120.200 0.080 0.000 2.077 273 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 273 E C 2.312 179.025 176.600 0.187 0.000 0.989 273 E CA 1.389 57.886 56.400 0.161 0.000 0.800 273 E CB -0.146 29.718 29.700 0.272 0.000 0.746 273 E HN 0.483 nan 8.360 nan 0.000 0.452 274 A N 1.589 124.583 122.820 0.290 0.000 1.898 274 A HA -0.084 4.235 4.320 -0.000 0.000 0.216 274 A C 2.407 180.077 177.584 0.143 0.000 1.181 274 A CA 1.602 53.794 52.037 0.258 0.000 0.620 274 A CB -0.589 18.561 19.000 0.250 0.000 0.819 274 A HN 0.287 nan 8.150 nan 0.000 0.442 275 A N 0.038 122.907 122.820 0.082 0.000 1.877 275 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 275 A C 2.130 179.776 177.584 0.104 0.000 1.186 275 A CA 1.539 53.622 52.037 0.077 0.000 0.620 275 A CB -0.617 18.385 19.000 0.003 0.000 0.822 275 A HN 0.491 nan 8.150 nan 0.000 0.443 276 I N -0.768 119.841 120.570 0.065 0.000 2.179 276 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 276 I C 2.833 178.982 176.117 0.053 0.000 1.088 276 I CA 1.877 63.206 61.300 0.049 0.000 1.357 276 I CB -0.388 37.634 38.000 0.038 0.000 1.051 276 I HN 0.522 nan 8.210 nan 0.000 0.409 277 Q N 0.423 120.264 119.800 0.068 0.000 2.096 277 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 277 Q C 2.236 178.294 176.000 0.095 0.000 0.982 277 Q CA 1.939 57.774 55.803 0.054 0.000 0.850 277 Q CB -0.135 28.623 28.738 0.034 0.000 0.901 277 Q HN 0.436 nan 8.270 nan 0.000 0.422 278 F N -0.128 119.818 119.950 -0.007 0.000 2.146 278 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 278 F C 1.888 177.682 175.800 -0.010 0.000 1.096 278 F CA 1.012 59.007 58.000 -0.008 0.000 1.275 278 F CB -0.290 38.706 39.000 -0.005 0.000 1.008 278 F HN -0.106 nan 8.300 nan 0.000 0.480 279 V N 0.231 120.122 119.914 -0.039 0.000 2.490 279 V HA -0.253 3.866 4.120 -0.000 0.000 0.250 279 V C 1.893 177.899 176.094 -0.146 0.000 1.061 279 V CA 2.122 64.346 62.300 -0.127 0.000 1.064 279 V CB -0.652 31.161 31.823 -0.017 0.000 0.670 279 V HN 0.342 nan 8.190 nan 0.000 0.461 280 E N 0.250 120.393 120.200 -0.095 0.000 2.478 280 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 280 E C 2.205 178.743 176.600 -0.103 0.000 1.045 280 E CA 0.859 57.210 56.400 -0.081 0.000 0.868 280 E CB 0.007 29.682 29.700 -0.042 0.000 0.885 280 E HN 0.750 nan 8.360 nan 0.000 0.505 281 S N 0.019 115.626 115.700 -0.154 0.000 2.428 281 S HA -0.119 4.351 4.470 -0.000 0.000 0.230 281 S C 0.890 175.394 174.600 -0.159 0.000 1.014 281 S CA 0.437 58.551 58.200 -0.143 0.000 0.957 281 S CB 0.270 63.382 63.200 -0.147 0.000 0.784 281 S HN 0.182 nan 8.310 nan 0.000 0.499 282 Q N -0.072 119.598 119.800 -0.216 0.000 2.647 282 Q HA 0.405 4.745 4.340 -0.000 0.000 0.283 282 Q C -3.259 172.641 176.000 -0.166 0.000 0.943 282 Q CA -1.812 53.891 55.803 -0.166 0.000 0.813 282 Q CB 1.546 30.185 28.738 -0.164 0.000 1.477 282 Q HN 0.063 nan 8.270 nan 0.000 0.393 283 P HA 0.117 nan 4.420 nan 0.000 0.269 283 P C -1.026 176.220 177.300 -0.090 0.000 1.215 283 P CA 0.300 63.349 63.100 -0.086 0.000 0.780 283 P CB 0.375 32.041 31.700 -0.056 0.000 0.898 284 N N -0.845 117.812 118.700 -0.071 0.000 2.754 284 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 284 N C -0.679 174.788 175.510 -0.070 0.000 1.093 284 N CA 1.097 54.116 53.050 -0.051 0.000 0.699 284 N CB -0.850 37.620 38.487 -0.029 0.000 1.016 284 N HN 0.422 nan 8.380 nan 0.000 0.552 285 K N 1.255 121.573 120.400 -0.137 0.000 2.244 285 K HA 0.345 4.665 4.320 -0.000 0.000 0.260 285 K C 0.545 177.103 176.600 -0.069 0.000 0.951 285 K CA -0.371 55.788 56.287 -0.214 0.000 0.826 285 K CB 2.237 34.325 32.500 -0.688 0.000 1.108 285 K HN 0.411 nan 8.250 nan 0.000 0.433 286 Q N 0.820 120.691 119.800 0.117 0.000 2.365 286 Q HA 0.770 5.110 4.340 -0.000 0.000 0.269 286 Q C -1.549 174.606 176.000 0.259 0.000 1.061 286 Q CA -0.946 54.941 55.803 0.140 0.000 0.816 286 Q CB 2.189 30.976 28.738 0.082 0.000 1.325 286 Q HN 0.547 nan 8.270 nan 0.000 0.446 287 A N 4.104 127.028 122.820 0.174 0.000 2.355 287 A HA 0.774 5.093 4.320 -0.000 0.000 0.317 287 A C -1.048 176.551 177.584 0.025 0.000 1.094 287 A CA -0.815 51.295 52.037 0.121 0.000 0.764 287 A CB 1.022 20.112 19.000 0.150 0.000 1.230 287 A HN 0.772 nan 8.150 nan 0.000 0.448 288 I N 2.194 122.746 120.570 -0.031 0.000 2.582 288 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 288 I C -1.035 175.023 176.117 -0.098 0.000 1.066 288 I CA -0.377 60.885 61.300 -0.062 0.000 1.053 288 I CB 2.175 40.129 38.000 -0.077 0.000 1.241 288 I HN 0.499 nan 8.210 nan 0.000 0.421 289 I N 4.805 125.308 120.570 -0.112 0.000 2.410 289 I HA 0.532 4.701 4.170 -0.000 0.000 0.286 289 I C -0.049 175.960 176.117 -0.180 0.000 1.009 289 I CA 0.002 61.219 61.300 -0.139 0.000 1.111 289 I CB 2.058 39.975 38.000 -0.138 0.000 1.262 289 I HN 0.637 nan 8.210 nan 0.000 0.443 290 T N 3.028 117.462 114.554 -0.200 0.000 2.646 290 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 290 T C -1.263 173.305 174.700 -0.219 0.000 1.363 290 T CA -0.245 61.696 62.100 -0.266 0.000 1.056 290 T CB 1.360 70.029 68.868 -0.332 0.000 1.779 290 T HN 0.628 nan 8.240 nan 0.000 0.459 291 S N -0.137 115.421 115.700 -0.237 0.000 2.634 291 S HA 0.629 5.099 4.470 -0.000 0.000 0.296 291 S C 1.178 175.616 174.600 -0.270 0.000 1.104 291 S CA -0.834 57.235 58.200 -0.218 0.000 0.920 291 S CB 1.125 64.210 63.200 -0.192 0.000 1.111 291 S HN 0.640 nan 8.310 nan 0.000 0.493 292 L N 0.852 121.878 121.223 -0.329 0.000 2.012 292 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 292 L C 2.837 179.227 176.870 -0.800 0.000 1.073 292 L CA 1.666 56.191 54.840 -0.526 0.000 0.748 292 L CB -0.577 41.124 42.059 -0.598 0.000 0.891 292 L HN 0.828 nan 8.230 nan 0.000 0.431 293 E N -0.182 119.617 120.200 -0.668 0.000 2.118 293 E HA -0.265 4.084 4.350 -0.000 0.000 0.195 293 E C 1.673 178.155 176.600 -0.197 0.000 0.992 293 E CA 1.318 57.457 56.400 -0.434 0.000 0.804 293 E CB -0.149 29.431 29.700 -0.201 0.000 0.741 293 E HN 0.355 nan 8.360 nan 0.000 0.458 294 N N 0.487 119.066 118.700 -0.201 0.000 2.573 294 N HA -0.073 4.667 4.740 -0.000 0.000 0.187 294 N C 1.345 176.772 175.510 -0.137 0.000 1.107 294 N CA 0.306 53.269 53.050 -0.145 0.000 0.918 294 N CB 0.028 38.384 38.487 -0.217 0.000 0.966 294 N HN 0.128 nan 8.380 nan 0.000 0.448 295 L N -1.267 119.859 121.223 -0.162 0.000 2.376 295 L HA 0.051 4.391 4.340 -0.000 0.000 0.219 295 L C 2.027 178.785 176.870 -0.186 0.000 1.133 295 L CA 0.733 55.467 54.840 -0.177 0.000 0.816 295 L CB -0.447 41.521 42.059 -0.152 0.000 0.933 295 L HN 0.241 nan 8.230 nan 0.000 0.449 296 G N -1.324 107.460 108.800 -0.027 0.000 2.679 296 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.212 296 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.212 296 G C 1.327 176.245 174.900 0.031 0.000 1.137 296 G CA 0.316 45.444 45.100 0.046 0.000 0.787 296 G HN 0.308 nan 8.290 nan 0.000 0.534 297 S N 0.408 116.105 115.700 -0.004 0.000 2.582 297 S HA 0.325 4.795 4.470 -0.000 0.000 0.234 297 S C 0.782 175.392 174.600 0.017 0.000 0.961 297 S CA -0.427 57.788 58.200 0.024 0.000 0.953 297 S CB -0.018 63.205 63.200 0.039 0.000 0.800 297 S HN 0.301 nan 8.310 nan 0.000 0.471 298 M N 1.951 121.539 119.600 -0.020 0.000 2.248 298 M HA 0.051 4.531 4.480 -0.000 0.000 0.345 298 M C 0.588 176.930 176.300 0.070 0.000 1.243 298 M CA 0.338 55.642 55.300 0.007 0.000 1.090 298 M CB 0.418 32.998 32.600 -0.032 0.000 1.683 298 M HN 0.022 nan 8.290 nan 0.000 0.450 299 S N 3.163 118.905 115.700 0.070 0.000 2.592 299 S HA 0.494 4.963 4.470 -0.000 0.000 0.305 299 S C 0.618 175.268 174.600 0.084 0.000 1.118 299 S CA 0.422 58.665 58.200 0.072 0.000 1.075 299 S CB -0.682 62.553 63.200 0.059 0.000 1.107 299 S HN 1.023 nan 8.310 nan 0.000 0.503 300 G N 4.818 113.676 108.800 0.097 0.000 2.557 300 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.292 300 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.292 300 G C 0.365 175.342 174.900 0.128 0.000 1.162 300 G CA 0.446 45.600 45.100 0.090 0.000 0.964 300 G HN 0.779 nan 8.290 nan 0.000 0.541 301 D N 1.901 122.367 120.400 0.109 0.000 2.340 301 D HA 0.157 4.797 4.640 -0.000 0.000 0.217 301 D C 0.532 176.995 176.300 0.271 0.000 1.081 301 D CA 0.533 54.631 54.000 0.164 0.000 0.842 301 D CB 0.003 40.807 40.800 0.007 0.000 0.934 301 D HN 0.679 nan 8.370 nan 0.000 0.511 302 E N 0.697 120.991 120.200 0.157 0.000 2.227 302 E HA 0.387 4.737 4.350 -0.000 0.000 0.282 302 E C -0.077 176.564 176.600 0.067 0.000 1.015 302 E CA -0.535 55.931 56.400 0.111 0.000 0.823 302 E CB 2.143 31.890 29.700 0.078 0.000 1.081 302 E HN 0.203 nan 8.360 nan 0.000 0.396 303 I N 3.710 124.293 120.570 0.022 0.000 2.365 303 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 303 I C 0.242 176.342 176.117 -0.027 0.000 1.004 303 I CA -0.838 60.444 61.300 -0.031 0.000 1.311 303 I CB 0.957 38.907 38.000 -0.084 0.000 1.401 303 I HN 0.266 nan 8.210 nan 0.000 0.491 304 V N 3.115 123.007 119.914 -0.035 0.000 2.716 304 V HA 1.075 5.194 4.120 -0.000 0.000 0.304 304 V C 0.325 176.340 176.094 -0.131 0.000 1.053 304 V CA -0.002 62.295 62.300 -0.005 0.000 0.984 304 V CB 1.022 32.887 31.823 0.070 0.000 1.021 304 V HN 1.045 nan 8.190 nan 0.000 0.467 305 G N 1.894 110.632 108.800 -0.103 0.000 2.334 305 G HA2 0.220 4.180 3.960 -0.000 0.000 0.249 305 G HA3 0.220 4.180 3.960 -0.000 0.000 0.249 305 G C -0.472 174.409 174.900 -0.031 0.000 1.327 305 G CA -0.205 44.617 45.100 -0.463 0.000 0.979 305 G HN 0.937 nan 8.290 nan 0.000 0.471 306 T N 1.182 115.701 114.554 -0.059 0.000 2.738 306 T HA 0.490 4.839 4.350 -0.000 0.000 0.294 306 T C 0.044 174.749 174.700 0.009 0.000 0.914 306 T CA 0.005 62.139 62.100 0.056 0.000 1.052 306 T CB 0.845 69.727 68.868 0.024 0.000 0.897 306 T HN 0.727 nan 8.240 nan 0.000 0.522 307 V N 5.317 125.256 119.914 0.042 0.000 2.347 307 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 307 V C 0.203 176.318 176.094 0.036 0.000 1.021 307 V CA -0.813 61.503 62.300 0.027 0.000 0.847 307 V CB 1.405 33.248 31.823 0.034 0.000 0.990 307 V HN 0.631 nan 8.190 nan 0.000 0.444 308 V N 5.227 125.158 119.914 0.029 0.000 2.407 308 V HA 0.694 4.814 4.120 -0.000 0.000 0.278 308 V C 0.473 176.588 176.094 0.034 0.000 1.037 308 V CA -0.105 62.214 62.300 0.033 0.000 0.900 308 V CB 1.438 33.279 31.823 0.029 0.000 0.983 308 V HN 1.055 nan 8.190 nan 0.000 0.459 309 T N 2.053 116.622 114.554 0.025 0.000 2.865 309 T HA 0.948 5.297 4.350 -0.000 0.000 0.294 309 T C -0.796 173.906 174.700 0.003 0.000 1.119 309 T CA -0.883 61.225 62.100 0.013 0.000 1.007 309 T CB 2.863 71.740 68.868 0.015 0.000 1.225 309 T HN 0.581 nan 8.240 nan 0.000 0.515 310 K N 0.000 120.394 120.400 -0.010 0.000 2.780 310 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 310 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 310 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543