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 2xxj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVGIVGSGM VGSATAYALA LLGVAREVVL VDLDRKLAQA HAEDILHATP DATA SEQUENCE FAHPVWVWAG SYGDLEGARA VVLAAGVAQR PGETRLQLLD RNAQVFAQVV DATA SEQUENCE PRVLEAAPEA VLLVATNPVD VMTQVAYALS GLPPGRVVGS GTILDTARFR DATA SEQUENCE ALLAEYLRVA PQSVHAYVLG EHGDSEVLVW SSAQVGGVPL LEFAEARGRA DATA SEQUENCE LSPEDRARID EGVRRAAYRI IEGKGATYYG IGAGLARLVR AILTDEKGVY DATA SEQUENCE TVSAFTPEVA GVLEVSLSLP RILGAGGVAG TVYPSLSPEE RAALRRSAEI DATA SEQUENCE LKEAAFALGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 K N 1.805 122.244 120.400 0.065 0.000 2.324 2 K HA 0.828 5.275 4.320 0.211 0.000 0.253 2 K C -1.935 174.670 176.600 0.009 0.000 0.932 2 K CA -0.562 55.762 56.287 0.062 0.000 0.799 2 K CB 2.198 34.753 32.500 0.092 0.000 1.154 2 K HN 0.566 nan 8.250 nan 0.000 0.425 3 V N 2.232 122.132 119.914 -0.024 0.000 2.604 3 V HA 0.581 4.828 4.120 0.211 0.000 0.305 3 V C 0.263 176.297 176.094 -0.101 0.000 1.043 3 V CA -0.788 61.482 62.300 -0.051 0.000 0.888 3 V CB 1.773 33.567 31.823 -0.048 0.000 0.995 3 V HN 0.944 nan 8.190 nan 0.000 0.429 4 G N 3.381 112.123 108.800 -0.096 0.000 2.417 4 G HA2 0.795 4.882 3.960 0.211 0.000 0.334 4 G HA3 0.795 4.882 3.960 0.211 0.000 0.334 4 G C -1.102 173.730 174.900 -0.114 0.000 1.150 4 G CA -0.549 44.472 45.100 -0.131 0.000 0.923 4 G HN 0.604 nan 8.290 nan 0.000 0.485 5 I N 1.413 121.900 120.570 -0.138 0.000 2.497 5 I HA 0.192 4.489 4.170 0.211 0.000 0.284 5 I C -0.640 175.400 176.117 -0.128 0.000 1.060 5 I CA -0.812 60.419 61.300 -0.114 0.000 1.071 5 I CB 2.384 40.319 38.000 -0.108 0.000 1.216 5 I HN 0.075 nan 8.210 nan 0.000 0.442 6 V N 5.198 125.046 119.914 -0.110 0.000 2.348 6 V HA 0.778 5.025 4.120 0.211 0.000 0.270 6 V C 0.588 176.631 176.094 -0.085 0.000 1.037 6 V CA -0.344 61.887 62.300 -0.115 0.000 0.872 6 V CB 0.738 32.508 31.823 -0.090 0.000 1.002 6 V HN 1.046 nan 8.190 nan 0.000 0.464 7 G N 3.398 112.146 108.800 -0.087 0.000 3.373 7 G HA2 -0.092 3.995 3.960 0.211 0.000 0.685 7 G HA3 -0.092 3.995 3.960 0.211 0.000 0.685 7 G C -0.117 174.730 174.900 -0.089 0.000 1.166 7 G CA -0.137 44.926 45.100 -0.061 0.000 1.063 7 G HN 0.820 nan 8.290 nan 0.000 0.481 8 S N 1.365 117.012 115.700 -0.088 0.000 2.481 8 S HA 0.579 5.175 4.470 0.211 0.000 0.243 8 S C 1.428 175.933 174.600 -0.160 0.000 1.152 8 S CA 0.824 58.946 58.200 -0.130 0.000 1.168 8 S CB -0.589 62.582 63.200 -0.048 0.000 0.835 8 S HN 1.571 nan 8.310 nan 0.000 0.474 9 G N 1.340 110.051 108.800 -0.149 0.000 2.494 9 G HA2 0.300 4.386 3.960 0.211 0.000 0.270 9 G HA3 0.300 4.386 3.960 0.211 0.000 0.270 9 G C 1.134 175.858 174.900 -0.295 0.000 1.423 9 G CA -0.389 44.619 45.100 -0.154 0.000 1.055 9 G HN 0.342 nan 8.290 nan 0.000 0.536 10 M N -0.757 118.652 119.600 -0.318 0.000 2.108 10 M HA -0.087 4.519 4.480 0.211 0.000 0.261 10 M C 2.676 178.781 176.300 -0.325 0.000 1.066 10 M CA 0.878 55.862 55.300 -0.526 0.000 1.107 10 M CB -1.400 30.615 32.600 -0.975 0.000 1.356 10 M HN 0.227 nan 8.290 nan 0.000 0.406 11 V N 0.001 119.819 119.914 -0.160 0.000 2.307 11 V HA -0.146 4.101 4.120 0.211 0.000 0.245 11 V C 2.651 178.708 176.094 -0.062 0.000 1.045 11 V CA 2.045 64.322 62.300 -0.038 0.000 1.024 11 V CB -1.679 30.145 31.823 0.002 0.000 0.651 11 V HN 0.537 nan 8.190 nan 0.000 0.449 12 G N 0.288 109.023 108.800 -0.108 0.000 2.418 12 G HA2 -0.281 3.806 3.960 0.211 0.000 0.217 12 G HA3 -0.281 3.806 3.960 0.211 0.000 0.217 12 G C 1.892 176.702 174.900 -0.150 0.000 1.158 12 G CA 1.467 46.499 45.100 -0.114 0.000 0.771 12 G HN 0.634 nan 8.290 nan 0.000 0.545 13 S N 1.119 116.650 115.700 -0.282 0.000 2.387 13 S HA 0.215 4.811 4.470 0.211 0.000 0.226 13 S C 2.609 177.157 174.600 -0.087 0.000 1.026 13 S CA 1.381 59.384 58.200 -0.329 0.000 0.972 13 S CB -0.443 62.208 63.200 -0.915 0.000 0.814 13 S HN 0.567 nan 8.310 nan 0.000 0.477 14 A N 1.760 124.561 122.820 -0.032 0.000 1.933 14 A HA -0.007 4.440 4.320 0.211 0.000 0.218 14 A C 2.387 180.081 177.584 0.184 0.000 1.175 14 A CA 1.993 54.134 52.037 0.174 0.000 0.628 14 A CB -1.617 17.535 19.000 0.254 0.000 0.814 14 A HN 0.568 nan 8.150 nan 0.000 0.444 15 T N 0.336 114.940 114.554 0.083 0.000 2.708 15 T HA -0.036 4.441 4.350 0.211 0.000 0.266 15 T C 2.229 176.962 174.700 0.056 0.000 1.037 15 T CA 1.604 63.737 62.100 0.055 0.000 1.146 15 T CB -0.444 68.428 68.868 0.007 0.000 0.865 15 T HN 0.595 nan 8.240 nan 0.000 0.435 16 A N 0.328 123.174 122.820 0.044 0.000 1.933 16 A HA -0.095 4.352 4.320 0.211 0.000 0.218 16 A C 2.106 179.768 177.584 0.130 0.000 1.175 16 A CA 1.380 53.445 52.037 0.048 0.000 0.628 16 A CB -0.892 18.115 19.000 0.012 0.000 0.814 16 A HN 0.557 nan 8.150 nan 0.000 0.444 17 Y N 0.455 120.772 120.300 0.029 0.000 2.220 17 Y HA 0.019 4.696 4.550 0.211 0.000 0.291 17 Y C 2.650 178.587 175.900 0.061 0.000 1.129 17 Y CA 0.807 58.944 58.100 0.063 0.000 1.161 17 Y CB -0.622 37.899 38.460 0.101 0.000 0.997 17 Y HN 0.297 nan 8.280 nan 0.000 0.522 18 A N 0.031 122.895 122.820 0.073 0.000 1.930 18 A HA -0.120 4.326 4.320 0.211 0.000 0.217 18 A C 2.321 179.875 177.584 -0.049 0.000 1.175 18 A CA 1.584 53.603 52.037 -0.030 0.000 0.627 18 A CB -1.083 17.939 19.000 0.038 0.000 0.815 18 A HN 0.512 nan 8.150 nan 0.000 0.443 19 L N -0.753 120.460 121.223 -0.016 0.000 2.042 19 L HA -0.233 4.234 4.340 0.211 0.000 0.210 19 L C 3.120 179.966 176.870 -0.040 0.000 1.076 19 L CA 1.213 56.035 54.840 -0.031 0.000 0.749 19 L CB -0.580 41.468 42.059 -0.019 0.000 0.893 19 L HN 0.454 nan 8.230 nan 0.000 0.432 20 A N 0.056 122.862 122.820 -0.023 0.000 1.855 20 A HA -0.147 4.300 4.320 0.211 0.000 0.215 20 A C 2.213 179.786 177.584 -0.018 0.000 1.191 20 A CA 1.327 53.358 52.037 -0.010 0.000 0.613 20 A CB -0.773 18.249 19.000 0.037 0.000 0.829 20 A HN 0.341 nan 8.150 nan 0.000 0.442 21 L N -0.728 120.428 121.223 -0.112 0.000 2.191 21 L HA -0.106 4.361 4.340 0.211 0.000 0.212 21 L C 1.920 178.823 176.870 0.055 0.000 1.103 21 L CA 0.814 55.606 54.840 -0.081 0.000 0.769 21 L CB -0.389 41.498 42.059 -0.287 0.000 0.908 21 L HN 0.356 nan 8.230 nan 0.000 0.438 22 L N -0.535 120.670 121.223 -0.030 0.000 2.592 22 L HA 0.182 4.648 4.340 0.211 0.000 0.227 22 L C 1.371 178.088 176.870 -0.254 0.000 1.127 22 L CA 0.229 55.028 54.840 -0.068 0.000 0.884 22 L CB -0.364 41.653 42.059 -0.070 0.000 1.065 22 L HN 0.379 nan 8.230 nan 0.000 0.457 23 G N 0.313 108.961 108.800 -0.253 0.000 2.283 23 G HA2 -0.268 3.818 3.960 0.211 0.000 0.280 23 G HA3 -0.268 3.818 3.960 0.211 0.000 0.280 23 G C 0.815 175.560 174.900 -0.257 0.000 1.029 23 G CA 0.489 45.348 45.100 -0.403 0.000 0.840 23 G HN 0.184 nan 8.290 nan 0.000 0.505 24 V N -0.777 119.046 119.914 -0.152 0.000 2.407 24 V HA 0.255 4.502 4.120 0.211 0.000 0.248 24 V C 1.812 177.861 176.094 -0.074 0.000 1.055 24 V CA 2.514 64.752 62.300 -0.104 0.000 1.049 24 V CB -0.447 31.332 31.823 -0.074 0.000 0.662 24 V HN 1.523 nan 8.190 nan 0.000 0.455 25 A N -1.226 121.560 122.820 -0.058 0.000 2.498 25 A HA 0.702 5.149 4.320 0.211 0.000 0.298 25 A C 0.565 178.143 177.584 -0.010 0.000 1.075 25 A CA -0.576 51.448 52.037 -0.023 0.000 0.714 25 A CB 1.463 20.459 19.000 -0.006 0.000 1.299 25 A HN -0.017 nan 8.150 nan 0.000 0.407 26 R N 0.278 120.792 120.500 0.023 0.000 2.148 26 R HA 0.055 4.521 4.340 0.211 0.000 0.223 26 R C -0.203 176.175 176.300 0.129 0.000 1.088 26 R CA 1.776 57.898 56.100 0.037 0.000 0.985 26 R CB 0.027 30.376 30.300 0.082 0.000 0.880 26 R HN 0.791 nan 8.270 nan 0.000 0.451 27 E N -0.839 119.472 120.200 0.185 0.000 2.275 27 E HA 0.391 4.867 4.350 0.211 0.000 0.270 27 E C -1.586 175.083 176.600 0.115 0.000 0.882 27 E CA -0.873 55.715 56.400 0.314 0.000 0.758 27 E CB 2.865 32.837 29.700 0.453 0.000 1.195 27 E HN -0.200 nan 8.360 nan 0.000 0.419 28 V N 2.763 122.704 119.914 0.045 0.000 2.525 28 V HA 0.316 4.563 4.120 0.211 0.000 0.299 28 V C -0.665 175.209 176.094 -0.366 0.000 1.034 28 V CA -0.820 61.411 62.300 -0.115 0.000 0.863 28 V CB 1.825 33.627 31.823 -0.035 0.000 0.999 28 V HN 0.442 nan 8.190 nan 0.000 0.423 29 V N 6.249 125.854 119.914 -0.516 0.000 2.448 29 V HA 0.537 4.784 4.120 0.211 0.000 0.295 29 V C -0.253 175.583 176.094 -0.429 0.000 1.025 29 V CA -0.573 61.261 62.300 -0.778 0.000 0.859 29 V CB 1.793 33.075 31.823 -0.900 0.000 0.988 29 V HN 0.649 nan 8.190 nan 0.000 0.431 30 L N 5.012 126.018 121.223 -0.362 0.000 2.309 30 L HA 0.696 5.162 4.340 0.211 0.000 0.282 30 L C -0.643 176.093 176.870 -0.223 0.000 1.036 30 L CA -0.635 54.070 54.840 -0.224 0.000 0.806 30 L CB 1.934 43.911 42.059 -0.137 0.000 1.220 30 L HN 0.391 nan 8.230 nan 0.000 0.429 31 V N 2.031 121.818 119.914 -0.212 0.000 2.540 31 V HA 0.572 4.818 4.120 0.211 0.000 0.302 31 V C -0.815 175.165 176.094 -0.190 0.000 1.035 31 V CA -0.550 61.603 62.300 -0.245 0.000 0.873 31 V CB 1.967 33.563 31.823 -0.379 0.000 0.992 31 V HN 0.716 nan 8.190 nan 0.000 0.428 32 D N 2.656 122.962 120.400 -0.156 0.000 2.836 32 D HA 0.304 5.071 4.640 0.211 0.000 0.215 32 D C 0.586 176.841 176.300 -0.075 0.000 1.255 32 D CA -0.541 53.400 54.000 -0.097 0.000 0.822 32 D CB 2.493 43.260 40.800 -0.056 0.000 1.656 32 D HN 0.326 nan 8.370 nan 0.000 0.511 33 L N 0.874 122.068 121.223 -0.048 0.000 2.079 33 L HA -0.118 4.348 4.340 0.211 0.000 0.210 33 L C 1.148 178.008 176.870 -0.016 0.000 1.081 33 L CA 1.066 55.892 54.840 -0.023 0.000 0.752 33 L CB -0.137 41.924 42.059 0.003 0.000 0.896 33 L HN 0.400 nan 8.230 nan 0.000 0.433 34 D N 0.246 120.638 120.400 -0.013 0.000 2.441 34 D HA -0.014 4.753 4.640 0.211 0.000 0.243 34 D C 1.217 177.510 176.300 -0.012 0.000 1.257 34 D CA 0.071 54.066 54.000 -0.008 0.000 1.027 34 D CB 0.781 41.579 40.800 -0.004 0.000 1.084 34 D HN -0.084 nan 8.370 nan 0.000 0.514 35 R N 2.037 122.529 120.500 -0.013 0.000 2.083 35 R HA -0.085 4.382 4.340 0.211 0.000 0.237 35 R C 1.910 178.206 176.300 -0.006 0.000 1.137 35 R CA 1.109 57.201 56.100 -0.013 0.000 0.951 35 R CB -0.010 30.286 30.300 -0.007 0.000 0.851 35 R HN 0.252 nan 8.270 nan 0.000 0.434 36 K N 0.296 120.691 120.400 -0.007 0.000 2.209 36 K HA -0.095 4.352 4.320 0.211 0.000 0.204 36 K C 1.891 178.477 176.600 -0.022 0.000 1.048 36 K CA 0.775 57.055 56.287 -0.012 0.000 0.940 36 K CB -0.474 32.018 32.500 -0.014 0.000 0.729 36 K HN 0.161 nan 8.250 nan 0.000 0.451 37 L N 0.754 121.968 121.223 -0.015 0.000 2.044 37 L HA 0.014 4.480 4.340 0.211 0.000 0.205 37 L C 2.145 179.039 176.870 0.039 0.000 1.075 37 L CA 1.906 56.740 54.840 -0.011 0.000 0.747 37 L CB -0.857 41.213 42.059 0.020 0.000 0.903 37 L HN 0.088 nan 8.230 nan 0.000 0.435 38 A N -0.947 121.898 122.820 0.041 0.000 1.933 38 A HA -0.252 4.195 4.320 0.211 0.000 0.218 38 A C 2.214 179.821 177.584 0.038 0.000 1.175 38 A CA 1.878 53.942 52.037 0.046 0.000 0.628 38 A CB -0.625 18.365 19.000 -0.016 0.000 0.814 38 A HN 0.684 nan 8.150 nan 0.000 0.444 39 Q N -0.775 119.035 119.800 0.017 0.000 2.084 39 Q HA -0.084 4.382 4.340 0.211 0.000 0.202 39 Q C 2.434 178.434 176.000 -0.001 0.000 0.978 39 Q CA 1.374 57.190 55.803 0.021 0.000 0.844 39 Q CB -0.360 28.390 28.738 0.020 0.000 0.898 39 Q HN 0.695 nan 8.270 nan 0.000 0.426 40 A N 0.545 123.339 122.820 -0.043 0.000 1.898 40 A HA -0.202 4.244 4.320 0.211 0.000 0.216 40 A C 1.748 179.251 177.584 -0.136 0.000 1.181 40 A CA 1.298 53.272 52.037 -0.105 0.000 0.620 40 A CB -0.619 18.280 19.000 -0.167 0.000 0.819 40 A HN 0.355 nan 8.150 nan 0.000 0.442 41 H N -0.425 118.615 119.070 -0.052 0.000 2.357 41 H HA -0.004 4.678 4.556 0.211 0.000 0.301 41 H C 2.592 177.889 175.328 -0.052 0.000 1.082 41 H CA 1.415 57.427 56.048 -0.060 0.000 1.342 41 H CB -0.470 29.254 29.762 -0.063 0.000 1.389 41 H HN 0.513 nan 8.280 nan 0.000 0.511 42 A N 1.155 124.025 122.820 0.084 0.000 1.902 42 A HA -0.190 4.257 4.320 0.211 0.000 0.217 42 A C 2.343 179.921 177.584 -0.009 0.000 1.181 42 A CA 1.748 53.817 52.037 0.053 0.000 0.623 42 A CB -0.384 18.657 19.000 0.068 0.000 0.818 42 A HN 0.451 nan 8.150 nan 0.000 0.443 43 E N -0.672 119.482 120.200 -0.076 0.000 2.051 43 E HA -0.204 4.272 4.350 0.211 0.000 0.192 43 E C 1.776 178.019 176.600 -0.594 0.000 0.991 43 E CA 1.090 57.319 56.400 -0.284 0.000 0.799 43 E CB -0.171 29.437 29.700 -0.154 0.000 0.748 43 E HN 0.569 nan 8.360 nan 0.000 0.449 44 D N 0.578 120.819 120.400 -0.266 0.000 2.123 44 D HA -0.144 4.623 4.640 0.211 0.000 0.196 44 D C 1.799 178.077 176.300 -0.036 0.000 0.992 44 D CA 0.968 54.887 54.000 -0.134 0.000 0.833 44 D CB -0.033 40.738 40.800 -0.050 0.000 0.954 44 D HN 0.136 nan 8.370 nan 0.000 0.455 45 I N -0.092 120.489 120.570 0.018 0.000 2.353 45 I HA -0.188 4.108 4.170 0.211 0.000 0.248 45 I C 2.329 178.528 176.117 0.137 0.000 1.119 45 I CA 0.263 61.657 61.300 0.158 0.000 1.417 45 I CB -0.152 37.960 38.000 0.187 0.000 1.078 45 I HN 0.075 nan 8.210 nan 0.000 0.421 46 L N 0.753 121.998 121.223 0.037 0.000 2.079 46 L HA -0.264 4.203 4.340 0.211 0.000 0.210 46 L C 2.355 179.323 176.870 0.164 0.000 1.081 46 L CA 2.112 57.004 54.840 0.086 0.000 0.752 46 L CB -0.862 41.242 42.059 0.075 0.000 0.896 46 L HN 0.292 nan 8.230 nan 0.000 0.433 47 H N -1.472 117.674 119.070 0.127 0.000 2.524 47 H HA 0.096 4.779 4.556 0.211 0.000 0.282 47 H C 2.045 177.470 175.328 0.161 0.000 1.016 47 H CA 0.369 56.483 56.048 0.111 0.000 1.270 47 H CB 0.092 29.927 29.762 0.122 0.000 1.394 47 H HN 0.532 nan 8.280 nan 0.000 0.568 48 A N 0.773 123.794 122.820 0.334 0.000 2.067 48 A HA -0.124 4.323 4.320 0.211 0.000 0.217 48 A C 2.485 180.213 177.584 0.239 0.000 1.156 48 A CA 1.258 53.539 52.037 0.406 0.000 0.683 48 A CB -0.658 18.615 19.000 0.456 0.000 0.808 48 A HN 0.513 nan 8.150 nan 0.000 0.455 49 T N -1.868 112.752 114.554 0.110 0.000 2.788 49 T HA -0.051 4.425 4.350 0.211 0.000 0.268 49 T C -0.412 174.231 174.700 -0.095 0.000 1.044 49 T CA 1.323 63.432 62.100 0.015 0.000 1.139 49 T CB -1.502 67.359 68.868 -0.012 0.000 0.867 49 T HN 0.332 nan 8.240 nan 0.000 0.454 50 P HA 0.066 nan 4.420 nan 0.000 0.228 50 P C 0.459 177.522 177.300 -0.396 0.000 1.151 50 P CA 0.632 63.522 63.100 -0.350 0.000 0.770 50 P CB -0.370 31.044 31.700 -0.476 0.000 0.786 51 F N -1.854 118.082 119.950 -0.023 0.000 2.765 51 F HA 0.357 5.010 4.527 0.211 0.000 0.302 51 F C 1.675 177.418 175.800 -0.095 0.000 1.111 51 F CA 0.097 58.073 58.000 -0.041 0.000 1.359 51 F CB -0.377 38.618 39.000 -0.008 0.000 1.097 51 F HN -0.055 nan 8.300 nan 0.000 0.577 52 A N -1.729 121.077 122.820 -0.023 0.000 1.877 52 A HA 0.398 4.844 4.320 0.211 0.000 0.177 52 A C -0.311 177.022 177.584 -0.418 0.000 1.684 52 A CA -0.256 51.661 52.037 -0.200 0.000 1.774 52 A CB 0.633 19.595 19.000 -0.064 0.000 1.732 52 A HN 0.106 nan 8.150 nan 0.000 0.909 53 H N 0.232 119.272 119.070 -0.050 0.000 2.679 53 H HA 0.476 5.159 4.556 0.211 0.000 0.367 53 H C -2.773 172.479 175.328 -0.126 0.000 1.162 53 H CA -1.828 54.172 56.048 -0.080 0.000 1.181 53 H CB 1.625 31.344 29.762 -0.072 0.000 1.693 53 H HN 0.299 nan 8.280 nan 0.000 0.538 54 P HA 0.121 nan 4.420 nan 0.000 0.276 54 P C -0.623 176.508 177.300 -0.281 0.000 1.253 54 P CA -0.222 62.736 63.100 -0.236 0.000 0.766 54 P CB 0.862 32.390 31.700 -0.286 0.000 0.845 55 V N 4.390 124.117 119.914 -0.312 0.000 2.612 55 V HA 0.231 4.478 4.120 0.211 0.000 0.301 55 V C -0.618 175.378 176.094 -0.163 0.000 1.059 55 V CA -0.641 61.531 62.300 -0.213 0.000 0.886 55 V CB 1.694 33.494 31.823 -0.038 0.000 1.007 55 V HN 0.488 nan 8.190 nan 0.000 0.426 56 W N 4.298 125.699 121.300 0.168 0.000 2.546 56 W HA 0.530 5.317 4.660 0.211 0.000 0.323 56 W C -0.163 176.598 176.519 0.403 0.000 1.272 56 W CA -0.574 56.920 57.345 0.248 0.000 1.404 56 W CB 0.749 30.340 29.460 0.218 0.000 1.411 56 W HN 0.326 nan 8.180 nan 0.000 0.480 57 V N 4.645 124.878 119.914 0.531 0.000 2.459 57 V HA 0.576 4.822 4.120 0.211 0.000 0.295 57 V C -0.416 175.978 176.094 0.500 0.000 1.029 57 V CA -0.829 61.697 62.300 0.377 0.000 0.874 57 V CB 0.283 32.224 31.823 0.198 0.000 0.985 57 V HN 0.645 nan 8.190 nan 0.000 0.438 58 W N 3.391 124.738 121.300 0.079 0.000 3.005 58 W HA 0.867 5.654 4.660 0.211 0.000 0.343 58 W C -1.089 175.442 176.519 0.021 0.000 1.243 58 W CA -1.072 56.301 57.345 0.048 0.000 1.186 58 W CB 1.341 30.828 29.460 0.045 0.000 1.453 58 W HN 0.701 nan 8.180 nan 0.000 0.575 59 A N 1.519 124.410 122.820 0.117 0.000 2.324 59 A HA 0.968 5.415 4.320 0.211 0.000 0.330 59 A C -0.131 177.478 177.584 0.042 0.000 1.165 59 A CA 0.022 52.039 52.037 -0.032 0.000 0.813 59 A CB 0.908 19.916 19.000 0.012 0.000 1.197 59 A HN 1.764 nan 8.150 nan 0.000 0.484 60 G N -0.211 108.540 108.800 -0.081 0.000 2.731 60 G HA2 0.635 4.721 3.960 0.211 0.000 0.309 60 G HA3 0.635 4.721 3.960 0.211 0.000 0.309 60 G C -0.268 174.573 174.900 -0.098 0.000 1.273 60 G CA 0.310 45.411 45.100 0.003 0.000 0.798 60 G HN 1.503 nan 8.290 nan 0.000 0.509 61 S N -1.617 114.044 115.700 -0.065 0.000 2.748 61 S HA 0.493 5.090 4.470 0.211 0.000 0.299 61 S C 0.848 175.361 174.600 -0.146 0.000 1.119 61 S CA -0.509 57.601 58.200 -0.150 0.000 0.997 61 S CB 0.767 63.947 63.200 -0.033 0.000 1.223 61 S HN 0.465 nan 8.310 nan 0.000 0.541 62 Y N 0.981 121.274 120.300 -0.013 0.000 2.207 62 Y HA 0.025 4.701 4.550 0.211 0.000 0.287 62 Y C 2.780 178.678 175.900 -0.003 0.000 1.156 62 Y CA 1.597 59.684 58.100 -0.022 0.000 1.182 62 Y CB -1.179 37.266 38.460 -0.025 0.000 0.979 62 Y HN 0.856 nan 8.280 nan 0.000 0.521 63 G N -0.195 108.698 108.800 0.154 0.000 2.450 63 G HA2 -0.291 3.795 3.960 0.211 0.000 0.220 63 G HA3 -0.291 3.795 3.960 0.211 0.000 0.220 63 G C 1.004 175.968 174.900 0.106 0.000 1.130 63 G CA 1.412 46.578 45.100 0.110 0.000 0.760 63 G HN 0.399 nan 8.290 nan 0.000 0.557 64 D N 0.022 120.487 120.400 0.108 0.000 2.309 64 D HA -0.006 4.760 4.640 0.211 0.000 0.212 64 D C 2.209 178.566 176.300 0.095 0.000 0.968 64 D CA 0.214 54.312 54.000 0.163 0.000 0.882 64 D CB -0.016 40.898 40.800 0.190 0.000 0.918 64 D HN 0.307 nan 8.370 nan 0.000 0.503 65 L N 0.620 121.870 121.223 0.046 0.000 2.552 65 L HA 0.022 4.489 4.340 0.211 0.000 0.227 65 L C 0.848 177.747 176.870 0.049 0.000 1.146 65 L CA 0.260 55.113 54.840 0.021 0.000 0.858 65 L CB -0.229 41.848 42.059 0.030 0.000 0.969 65 L HN 0.031 nan 8.230 nan 0.000 0.451 66 E N 0.931 121.174 120.200 0.072 0.000 2.529 66 E HA 0.002 4.478 4.350 0.211 0.000 0.259 66 E C 1.118 177.758 176.600 0.067 0.000 0.966 66 E CA 1.088 57.526 56.400 0.064 0.000 0.937 66 E CB 0.691 30.430 29.700 0.065 0.000 0.923 66 E HN 0.369 nan 8.360 nan 0.000 0.468 67 G N 2.408 111.238 108.800 0.050 0.000 2.199 67 G HA2 -0.321 3.766 3.960 0.211 0.000 0.254 67 G HA3 -0.321 3.766 3.960 0.211 0.000 0.254 67 G C 0.460 175.386 174.900 0.043 0.000 0.982 67 G CA 0.156 45.286 45.100 0.050 0.000 0.632 67 G HN 0.809 nan 8.290 nan 0.000 0.529 68 A N -0.008 122.832 122.820 0.032 0.000 2.520 68 A HA 0.679 5.126 4.320 0.211 0.000 0.245 68 A C 1.442 179.032 177.584 0.010 0.000 1.072 68 A CA 1.806 53.852 52.037 0.015 0.000 0.761 68 A CB 0.251 19.248 19.000 -0.005 0.000 1.004 68 A HN 1.794 nan 8.150 nan 0.000 0.499 69 R N 1.215 121.719 120.500 0.006 0.000 2.265 69 R HA 0.605 5.071 4.340 0.211 0.000 0.194 69 R C 0.772 177.069 176.300 -0.005 0.000 0.931 69 R CA 1.562 57.664 56.100 0.004 0.000 1.032 69 R CB -0.609 29.695 30.300 0.006 0.000 0.980 69 R HN 2.166 nan 8.270 nan 0.000 0.497 70 A N -0.507 122.305 122.820 -0.014 0.000 2.520 70 A HA 0.675 5.122 4.320 0.211 0.000 0.298 70 A C -1.493 176.072 177.584 -0.032 0.000 1.051 70 A CA -0.449 51.575 52.037 -0.023 0.000 0.690 70 A CB 2.114 21.096 19.000 -0.030 0.000 1.281 70 A HN 0.339 nan 8.150 nan 0.000 0.402 71 V N 2.309 122.203 119.914 -0.034 0.000 2.483 71 V HA 0.404 4.651 4.120 0.211 0.000 0.297 71 V C -0.292 175.771 176.094 -0.050 0.000 1.027 71 V CA -0.632 61.641 62.300 -0.046 0.000 0.855 71 V CB 1.606 33.405 31.823 -0.040 0.000 0.995 71 V HN 0.711 nan 8.190 nan 0.000 0.424 72 V N 6.400 126.280 119.914 -0.056 0.000 2.461 72 V HA 0.346 4.593 4.120 0.211 0.000 0.275 72 V C 0.084 176.143 176.094 -0.058 0.000 1.047 72 V CA -0.328 61.943 62.300 -0.049 0.000 0.955 72 V CB 1.312 33.108 31.823 -0.046 0.000 0.988 72 V HN 0.638 nan 8.190 nan 0.000 0.471 73 L N 5.007 126.201 121.223 -0.049 0.000 2.287 73 L HA 0.585 5.052 4.340 0.211 0.000 0.280 73 L C 0.643 177.536 176.870 0.038 0.000 1.055 73 L CA -0.202 54.593 54.840 -0.074 0.000 0.863 73 L CB 0.883 42.805 42.059 -0.228 0.000 1.245 73 L HN 0.728 nan 8.230 nan 0.000 0.432 74 A N 2.635 125.465 122.820 0.016 0.000 3.041 74 A HA 0.607 5.054 4.320 0.211 0.000 0.307 74 A C 1.020 178.635 177.584 0.051 0.000 1.116 74 A CA -0.100 51.962 52.037 0.042 0.000 1.001 74 A CB 0.270 19.267 19.000 -0.005 0.000 1.112 74 A HN 0.696 nan 8.150 nan 0.000 0.556 75 A N 0.027 122.916 122.820 0.116 0.000 2.577 75 A HA 0.529 4.975 4.320 0.211 0.000 0.280 75 A C 1.087 178.767 177.584 0.160 0.000 1.331 75 A CA 0.304 52.406 52.037 0.109 0.000 0.935 75 A CB -0.531 18.511 19.000 0.071 0.000 1.082 75 A HN 0.864 nan 8.150 nan 0.000 0.525 76 G N 0.220 109.100 108.800 0.133 0.000 2.343 76 G HA2 0.418 4.505 3.960 0.211 0.000 0.254 76 G HA3 0.418 4.505 3.960 0.211 0.000 0.254 76 G C 0.171 175.101 174.900 0.050 0.000 1.277 76 G CA -0.066 45.084 45.100 0.083 0.000 0.909 76 G HN 0.244 nan 8.290 nan 0.000 0.502 77 V N 1.928 121.868 119.914 0.044 0.000 3.133 77 V HA 0.477 4.723 4.120 0.211 0.000 0.305 77 V C 1.151 177.254 176.094 0.016 0.000 1.084 77 V CA -0.414 61.904 62.300 0.029 0.000 1.089 77 V CB 1.132 32.973 31.823 0.030 0.000 1.073 77 V HN 0.996 nan 8.190 nan 0.000 0.477 78 A N 2.149 124.976 122.820 0.010 0.000 2.409 78 A HA 0.310 4.757 4.320 0.211 0.000 0.267 78 A C 0.226 177.814 177.584 0.006 0.000 1.127 78 A CA -0.184 51.857 52.037 0.006 0.000 0.795 78 A CB -0.052 18.950 19.000 0.002 0.000 1.061 78 A HN 0.881 nan 8.150 nan 0.000 0.502 79 Q N 2.429 122.232 119.800 0.006 0.000 2.289 79 Q HA 0.162 4.629 4.340 0.211 0.000 0.273 79 Q C -0.094 175.909 176.000 0.005 0.000 1.029 79 Q CA 0.134 55.940 55.803 0.005 0.000 0.896 79 Q CB 0.408 29.150 28.738 0.006 0.000 1.182 79 Q HN 0.726 nan 8.270 nan 0.000 0.385 80 R N 4.261 124.765 120.500 0.005 0.000 2.615 80 R HA 0.276 4.742 4.340 0.211 0.000 0.270 80 R C -2.223 174.080 176.300 0.005 0.000 1.081 80 R CA -1.736 54.367 56.100 0.005 0.000 1.154 80 R CB 0.004 30.307 30.300 0.005 0.000 1.063 80 R HN 0.541 nan 8.270 nan 0.000 0.519 81 P HA -0.011 nan 4.420 nan 0.000 0.261 81 P C 0.132 177.435 177.300 0.005 0.000 1.203 81 P CA 0.909 64.012 63.100 0.005 0.000 0.767 81 P CB 0.444 32.147 31.700 0.005 0.000 0.785 82 G N 3.004 111.807 108.800 0.005 0.000 2.246 82 G HA2 -0.307 3.780 3.960 0.211 0.000 0.273 82 G HA3 -0.307 3.780 3.960 0.211 0.000 0.273 82 G C 0.814 175.717 174.900 0.004 0.000 1.055 82 G CA 0.367 45.469 45.100 0.005 0.000 0.851 82 G HN 0.592 nan 8.290 nan 0.000 0.500 83 E N -0.210 119.993 120.200 0.004 0.000 2.170 83 E HA 0.190 4.666 4.350 0.211 0.000 0.191 83 E C 1.321 177.922 176.600 0.003 0.000 0.981 83 E CA 1.617 58.019 56.400 0.003 0.000 0.830 83 E CB 0.073 29.776 29.700 0.004 0.000 0.775 83 E HN 1.658 nan 8.360 nan 0.000 0.470 84 T N -2.078 112.477 114.554 0.003 0.000 0.541 84 T HA -0.161 4.316 4.350 0.211 0.000 0.774 84 T C 0.528 175.228 174.700 -0.000 0.000 0.992 84 T CA 0.383 62.484 62.100 0.002 0.000 4.077 84 T CB -0.492 68.377 68.868 0.002 0.000 2.303 84 T HN 0.157 nan 8.240 nan 0.000 0.398 85 R N 1.583 122.082 120.500 -0.001 0.000 2.080 85 R HA 0.036 4.503 4.340 0.211 0.000 0.236 85 R C 2.572 178.868 176.300 -0.006 0.000 1.137 85 R CA 2.310 58.407 56.100 -0.004 0.000 0.943 85 R CB -1.361 28.936 30.300 -0.005 0.000 0.846 85 R HN 0.791 nan 8.270 nan 0.000 0.431 86 L N 0.694 121.915 121.223 -0.003 0.000 2.131 86 L HA -0.172 4.295 4.340 0.211 0.000 0.210 86 L C 2.599 179.468 176.870 -0.003 0.000 1.092 86 L CA 1.228 56.066 54.840 -0.003 0.000 0.759 86 L CB -0.447 41.613 42.059 0.001 0.000 0.903 86 L HN 0.157 nan 8.230 nan 0.000 0.435 87 Q N -0.026 119.773 119.800 -0.002 0.000 2.046 87 Q HA -0.162 4.304 4.340 0.211 0.000 0.200 87 Q C 2.376 178.375 176.000 -0.002 0.000 0.975 87 Q CA 1.362 57.165 55.803 -0.000 0.000 0.836 87 Q CB -0.137 28.601 28.738 0.001 0.000 0.896 87 Q HN 0.407 nan 8.270 nan 0.000 0.428 88 L N -0.034 121.186 121.223 -0.005 0.000 2.013 88 L HA -0.256 4.210 4.340 0.211 0.000 0.212 88 L C 2.117 178.973 176.870 -0.022 0.000 1.073 88 L CA 1.118 55.952 54.840 -0.010 0.000 0.753 88 L CB -0.334 41.719 42.059 -0.010 0.000 0.890 88 L HN 0.343 nan 8.230 nan 0.000 0.432 89 L N -0.017 121.190 121.223 -0.028 0.000 1.997 89 L HA -0.340 4.127 4.340 0.211 0.000 0.216 89 L C 2.296 179.143 176.870 -0.039 0.000 1.074 89 L CA 2.045 56.856 54.840 -0.047 0.000 0.763 89 L CB -0.711 41.327 42.059 -0.034 0.000 0.890 89 L HN 0.309 nan 8.230 nan 0.000 0.434 90 D N -0.936 119.459 120.400 -0.009 0.000 2.092 90 D HA -0.204 4.562 4.640 0.211 0.000 0.193 90 D C 2.346 178.654 176.300 0.013 0.000 0.994 90 D CA 1.355 55.362 54.000 0.011 0.000 0.828 90 D CB -0.127 40.682 40.800 0.014 0.000 0.963 90 D HN 0.298 nan 8.370 nan 0.000 0.450 91 R N 0.406 120.911 120.500 0.008 0.000 2.096 91 R HA -0.118 4.348 4.340 0.211 0.000 0.240 91 R C 2.054 178.368 176.300 0.023 0.000 1.139 91 R CA 1.127 57.237 56.100 0.018 0.000 0.952 91 R CB -0.186 30.123 30.300 0.015 0.000 0.854 91 R HN 0.163 nan 8.270 nan 0.000 0.436 92 N N 0.482 119.175 118.700 -0.010 0.000 2.120 92 N HA -0.116 4.751 4.740 0.211 0.000 0.188 92 N C 1.609 177.076 175.510 -0.072 0.000 1.024 92 N CA 1.473 54.500 53.050 -0.039 0.000 0.852 92 N CB -0.335 38.078 38.487 -0.124 0.000 1.003 92 N HN 0.234 nan 8.380 nan 0.000 0.424 93 A N 0.915 123.682 122.820 -0.089 0.000 1.972 93 A HA -0.155 4.291 4.320 0.211 0.000 0.219 93 A C 2.113 179.749 177.584 0.087 0.000 1.169 93 A CA 1.254 53.254 52.037 -0.061 0.000 0.635 93 A CB -0.413 18.584 19.000 -0.005 0.000 0.810 93 A HN 0.365 nan 8.150 nan 0.000 0.446 94 Q N -0.749 119.102 119.800 0.086 0.000 2.137 94 Q HA -0.027 4.440 4.340 0.211 0.000 0.198 94 Q C 2.066 178.141 176.000 0.125 0.000 0.960 94 Q CA 1.154 57.017 55.803 0.100 0.000 0.847 94 Q CB -0.218 28.560 28.738 0.067 0.000 0.915 94 Q HN 0.467 nan 8.270 nan 0.000 0.448 95 V N 0.465 120.469 119.914 0.150 0.000 2.287 95 V HA -0.258 3.988 4.120 0.211 0.000 0.248 95 V C 1.851 178.093 176.094 0.247 0.000 1.053 95 V CA 1.745 64.157 62.300 0.187 0.000 1.027 95 V CB -0.541 31.411 31.823 0.215 0.000 0.646 95 V HN 0.281 nan 8.190 nan 0.000 0.447 96 F N 0.763 120.720 119.950 0.011 0.000 2.216 96 F HA -0.109 4.545 4.527 0.211 0.000 0.300 96 F C 2.383 178.185 175.800 0.003 0.000 1.085 96 F CA 0.905 58.906 58.000 0.002 0.000 1.326 96 F CB -1.133 37.853 39.000 -0.024 0.000 1.027 96 F HN 0.101 nan 8.300 nan 0.000 0.497 97 A N -0.503 122.436 122.820 0.199 0.000 1.940 97 A HA -0.211 4.236 4.320 0.211 0.000 0.219 97 A C 2.179 179.785 177.584 0.037 0.000 1.176 97 A CA 1.574 53.677 52.037 0.111 0.000 0.631 97 A CB -0.457 18.608 19.000 0.108 0.000 0.814 97 A HN 0.328 nan 8.150 nan 0.000 0.446 98 Q N -0.698 119.120 119.800 0.031 0.000 2.163 98 Q HA 0.019 4.485 4.340 0.211 0.000 0.198 98 Q C 2.293 178.231 176.000 -0.104 0.000 0.954 98 Q CA 1.307 57.096 55.803 -0.023 0.000 0.851 98 Q CB -0.717 28.031 28.738 0.016 0.000 0.928 98 Q HN 0.484 nan 8.270 nan 0.000 0.459 99 V N 0.446 120.313 119.914 -0.079 0.000 2.346 99 V HA -0.155 4.092 4.120 0.211 0.000 0.244 99 V C 2.462 178.428 176.094 -0.214 0.000 1.037 99 V CA 1.053 63.275 62.300 -0.129 0.000 1.029 99 V CB -0.507 31.230 31.823 -0.144 0.000 0.663 99 V HN 0.049 nan 8.190 nan 0.000 0.454 100 V N 1.276 121.077 119.914 -0.189 0.000 2.233 100 V HA -0.169 4.078 4.120 0.211 0.000 0.247 100 V C 0.266 176.271 176.094 -0.147 0.000 1.050 100 V CA 2.754 64.957 62.300 -0.160 0.000 1.010 100 V CB -1.973 29.791 31.823 -0.097 0.000 0.637 100 V HN 0.524 nan 8.190 nan 0.000 0.444 101 P HA -0.160 nan 4.420 nan 0.000 0.217 101 P C 1.529 178.710 177.300 -0.199 0.000 1.150 101 P CA 1.458 64.476 63.100 -0.137 0.000 0.832 101 P CB -0.181 31.452 31.700 -0.112 0.000 0.787 102 R N -0.408 119.886 120.500 -0.343 0.000 2.115 102 R HA -0.003 4.463 4.340 0.211 0.000 0.226 102 R C 2.321 178.384 176.300 -0.395 0.000 1.100 102 R CA 0.845 56.627 56.100 -0.530 0.000 0.980 102 R CB -0.956 28.660 30.300 -1.140 0.000 0.875 102 R HN 0.118 nan 8.270 nan 0.000 0.445 103 V N 1.680 121.433 119.914 -0.268 0.000 2.307 103 V HA -0.206 4.041 4.120 0.211 0.000 0.245 103 V C 2.284 178.353 176.094 -0.042 0.000 1.045 103 V CA 1.596 63.874 62.300 -0.036 0.000 1.024 103 V CB -0.359 31.457 31.823 -0.012 0.000 0.651 103 V HN 0.269 nan 8.190 nan 0.000 0.449 104 L N -0.114 121.065 121.223 -0.072 0.000 2.291 104 L HA -0.132 4.335 4.340 0.211 0.000 0.214 104 L C 2.499 179.344 176.870 -0.042 0.000 1.120 104 L CA 1.365 56.176 54.840 -0.048 0.000 0.799 104 L CB -0.476 41.552 42.059 -0.052 0.000 0.925 104 L HN 0.466 nan 8.230 nan 0.000 0.446 105 E N 0.735 120.899 120.200 -0.060 0.000 2.072 105 E HA -0.211 4.266 4.350 0.211 0.000 0.191 105 E C 2.191 178.781 176.600 -0.016 0.000 0.985 105 E CA 1.222 57.595 56.400 -0.045 0.000 0.801 105 E CB 0.088 29.747 29.700 -0.067 0.000 0.750 105 E HN 0.444 nan 8.360 nan 0.000 0.452 106 A N 0.517 123.336 122.820 -0.001 0.000 1.935 106 A HA 0.319 4.766 4.320 0.211 0.000 0.214 106 A C 1.423 179.023 177.584 0.027 0.000 1.178 106 A CA 0.902 52.957 52.037 0.031 0.000 0.640 106 A CB 0.178 19.222 19.000 0.073 0.000 0.825 106 A HN 0.256 nan 8.150 nan 0.000 0.447 107 A N -0.099 122.732 122.820 0.017 0.000 3.105 107 A HA 0.585 5.031 4.320 0.211 0.000 0.336 107 A C -1.719 175.867 177.584 0.003 0.000 1.042 107 A CA -1.029 51.017 52.037 0.014 0.000 0.851 107 A CB 0.448 19.457 19.000 0.016 0.000 1.068 107 A HN 0.176 nan 8.150 nan 0.000 0.477 108 P HA -0.120 nan 4.420 nan 0.000 0.222 108 P C 0.436 177.736 177.300 0.001 0.000 1.147 108 P CA 1.288 64.386 63.100 -0.003 0.000 0.790 108 P CB 0.403 32.101 31.700 -0.003 0.000 0.780 109 E N -0.554 119.650 120.200 0.006 0.000 2.444 109 E HA 0.288 4.765 4.350 0.211 0.000 0.191 109 E C 0.603 177.208 176.600 0.008 0.000 1.041 109 E CA -0.279 56.126 56.400 0.008 0.000 0.883 109 E CB -0.199 29.508 29.700 0.011 0.000 1.024 109 E HN 0.186 nan 8.360 nan 0.000 0.470 110 A N 0.647 123.470 122.820 0.004 0.000 2.440 110 A HA 0.285 4.731 4.320 0.211 0.000 0.251 110 A C 0.188 177.773 177.584 0.002 0.000 1.089 110 A CA -0.426 51.611 52.037 0.000 0.000 0.779 110 A CB 0.490 19.487 19.000 -0.005 0.000 1.022 110 A HN 0.071 nan 8.150 nan 0.000 0.492 111 V N 3.827 123.741 119.914 0.000 0.000 2.530 111 V HA 0.176 4.422 4.120 0.211 0.000 0.282 111 V C 0.284 176.376 176.094 -0.004 0.000 1.048 111 V CA -0.011 62.291 62.300 0.004 0.000 0.997 111 V CB 0.813 32.636 31.823 0.000 0.000 0.987 111 V HN 0.670 nan 8.190 nan 0.000 0.477 112 L N 5.709 126.935 121.223 0.005 0.000 2.292 112 L HA 0.478 4.944 4.340 0.211 0.000 0.284 112 L C -0.509 176.364 176.870 0.005 0.000 1.065 112 L CA -0.529 54.308 54.840 -0.004 0.000 0.806 112 L CB 1.304 43.363 42.059 -0.001 0.000 1.175 112 L HN 0.434 nan 8.230 nan 0.000 0.431 113 L N 5.034 126.252 121.223 -0.008 0.000 2.324 113 L HA 0.420 4.887 4.340 0.211 0.000 0.274 113 L C -0.413 176.467 176.870 0.017 0.000 1.012 113 L CA -0.288 54.549 54.840 -0.004 0.000 0.859 113 L CB 1.546 43.588 42.059 -0.028 0.000 1.224 113 L HN 0.225 nan 8.230 nan 0.000 0.429 114 V N 5.461 125.408 119.914 0.055 0.000 2.488 114 V HA 0.485 4.731 4.120 0.211 0.000 0.277 114 V C 1.051 177.192 176.094 0.079 0.000 1.046 114 V CA 0.520 62.893 62.300 0.122 0.000 0.986 114 V CB 0.783 32.714 31.823 0.180 0.000 0.989 114 V HN 0.937 nan 8.190 nan 0.000 0.475 115 A N 3.386 126.263 122.820 0.095 0.000 2.192 115 A HA 0.220 4.667 4.320 0.211 0.000 0.208 115 A C 1.156 178.778 177.584 0.064 0.000 1.220 115 A CA 0.090 52.157 52.037 0.050 0.000 0.900 115 A CB 0.015 19.035 19.000 0.032 0.000 0.937 115 A HN 0.655 nan 8.150 nan 0.000 0.487 116 T N 2.531 117.154 114.554 0.115 0.000 2.871 116 T HA 0.103 4.580 4.350 0.211 0.000 0.296 116 T C 0.049 174.749 174.700 -0.001 0.000 0.998 116 T CA 0.347 62.488 62.100 0.068 0.000 1.162 116 T CB -0.208 68.713 68.868 0.088 0.000 0.947 116 T HN 0.466 nan 8.240 nan 0.000 0.536 117 N N 3.787 122.492 118.700 0.009 0.000 2.513 117 N HA 0.301 5.168 4.740 0.211 0.000 0.274 117 N C -2.387 173.099 175.510 -0.040 0.000 1.189 117 N CA -1.412 51.646 53.050 0.014 0.000 0.975 117 N CB 0.556 39.075 38.487 0.052 0.000 1.157 117 N HN 0.394 nan 8.380 nan 0.000 0.465 118 P HA -0.008 nan 4.420 nan 0.000 0.276 118 P C 1.010 178.310 177.300 -0.000 0.000 1.253 118 P CA -0.301 62.802 63.100 0.005 0.000 0.766 118 P CB 0.988 32.682 31.700 -0.008 0.000 0.845 119 V N 0.967 120.916 119.914 0.059 0.000 2.392 119 V HA -0.242 4.005 4.120 0.211 0.000 0.249 119 V C 1.551 177.653 176.094 0.013 0.000 1.059 119 V CA 1.887 64.205 62.300 0.030 0.000 1.051 119 V CB -1.182 30.658 31.823 0.028 0.000 0.658 119 V HN 0.312 nan 8.190 nan 0.000 0.455 120 D N 0.840 121.258 120.400 0.031 0.000 2.097 120 D HA -0.098 4.669 4.640 0.211 0.000 0.197 120 D C 2.370 178.672 176.300 0.003 0.000 0.984 120 D CA 1.914 55.929 54.000 0.024 0.000 0.826 120 D CB -0.207 40.616 40.800 0.037 0.000 0.973 120 D HN 0.504 nan 8.370 nan 0.000 0.460 121 V N 1.632 121.532 119.914 -0.023 0.000 2.295 121 V HA -0.236 4.010 4.120 0.211 0.000 0.246 121 V C 2.505 178.504 176.094 -0.158 0.000 1.049 121 V CA 1.220 63.479 62.300 -0.068 0.000 1.024 121 V CB -0.389 31.388 31.823 -0.076 0.000 0.648 121 V HN 0.177 nan 8.190 nan 0.000 0.447 122 M N -0.181 119.308 119.600 -0.184 0.000 2.229 122 M HA -0.108 4.498 4.480 0.211 0.000 0.264 122 M C 2.221 178.451 176.300 -0.116 0.000 1.063 122 M CA 1.655 56.770 55.300 -0.308 0.000 1.114 122 M CB -1.733 30.628 32.600 -0.398 0.000 1.387 122 M HN 0.399 nan 8.290 nan 0.000 0.420 123 T N 0.156 114.701 114.554 -0.015 0.000 2.777 123 T HA -0.171 4.306 4.350 0.211 0.000 0.266 123 T C 1.807 176.563 174.700 0.093 0.000 1.040 123 T CA 1.513 63.655 62.100 0.070 0.000 1.141 123 T CB -0.145 68.759 68.868 0.059 0.000 0.868 123 T HN 0.289 nan 8.240 nan 0.000 0.444 124 Q N 1.104 120.934 119.800 0.050 0.000 2.050 124 Q HA -0.081 4.385 4.340 0.211 0.000 0.202 124 Q C 2.197 178.192 176.000 -0.009 0.000 0.980 124 Q CA 1.578 57.443 55.803 0.104 0.000 0.840 124 Q CB -0.847 27.945 28.738 0.090 0.000 0.898 124 Q HN 0.355 nan 8.270 nan 0.000 0.424 125 V N 0.859 120.594 119.914 -0.298 0.000 2.255 125 V HA -0.315 3.932 4.120 0.211 0.000 0.247 125 V C 2.336 178.378 176.094 -0.085 0.000 1.051 125 V CA 2.017 63.973 62.300 -0.573 0.000 1.018 125 V CB -1.437 29.974 31.823 -0.685 0.000 0.641 125 V HN 0.553 nan 8.190 nan 0.000 0.445 126 A N -0.862 122.024 122.820 0.109 0.000 1.908 126 A HA -0.297 4.150 4.320 0.211 0.000 0.218 126 A C 2.173 179.836 177.584 0.132 0.000 1.181 126 A CA 2.324 54.484 52.037 0.205 0.000 0.627 126 A CB -0.836 18.329 19.000 0.275 0.000 0.818 126 A HN 0.696 nan 8.150 nan 0.000 0.445 127 Y N 0.703 121.021 120.300 0.030 0.000 2.097 127 Y HA -0.119 4.558 4.550 0.212 0.000 0.282 127 Y C 2.646 178.536 175.900 -0.018 0.000 1.152 127 Y CA 1.487 59.589 58.100 0.003 0.000 1.136 127 Y CB -0.857 37.602 38.460 -0.002 0.000 0.975 127 Y HN 0.299 nan 8.280 nan 0.000 0.498 128 A N 0.335 123.051 122.820 -0.174 0.000 1.883 128 A HA -0.200 4.247 4.320 0.211 0.000 0.217 128 A C 2.101 179.609 177.584 -0.128 0.000 1.186 128 A CA 2.147 54.057 52.037 -0.211 0.000 0.624 128 A CB -1.224 17.900 19.000 0.208 0.000 0.822 128 A HN 0.494 nan 8.150 nan 0.000 0.444 129 L N 0.714 121.944 121.223 0.011 0.000 2.131 129 L HA -0.140 4.326 4.340 0.211 0.000 0.210 129 L C 2.977 179.814 176.870 -0.055 0.000 1.092 129 L CA 2.251 57.102 54.840 0.018 0.000 0.759 129 L CB -0.869 41.237 42.059 0.079 0.000 0.903 129 L HN 0.626 nan 8.230 nan 0.000 0.435 130 S N -0.678 114.970 115.700 -0.086 0.000 2.383 130 S HA -0.012 4.584 4.470 0.211 0.000 0.227 130 S C 1.808 176.342 174.600 -0.111 0.000 1.026 130 S CA 0.775 58.926 58.200 -0.081 0.000 0.981 130 S CB -0.721 62.450 63.200 -0.049 0.000 0.818 130 S HN 0.531 nan 8.310 nan 0.000 0.472 131 G N 0.994 109.679 108.800 -0.192 0.000 2.153 131 G HA2 -0.231 3.856 3.960 0.211 0.000 0.252 131 G HA3 -0.231 3.856 3.960 0.211 0.000 0.252 131 G C -0.031 174.793 174.900 -0.126 0.000 0.994 131 G CA 0.642 45.635 45.100 -0.178 0.000 0.698 131 G HN 0.580 nan 8.290 nan 0.000 0.521 132 L N 0.018 121.177 121.223 -0.107 0.000 2.416 132 L HA 0.499 4.966 4.340 0.211 0.000 0.262 132 L C -1.558 175.353 176.870 0.067 0.000 1.093 132 L CA -2.379 52.456 54.840 -0.008 0.000 0.801 132 L CB 0.657 42.733 42.059 0.029 0.000 1.191 132 L HN -0.125 nan 8.230 nan 0.000 0.459 133 P HA 0.060 nan 4.420 nan 0.000 0.269 133 P C -2.022 175.433 177.300 0.259 0.000 1.215 133 P CA -1.004 62.196 63.100 0.166 0.000 0.780 133 P CB -0.002 31.761 31.700 0.106 0.000 0.898 134 P HA -0.185 nan 4.420 nan 0.000 0.216 134 P C 1.366 178.735 177.300 0.115 0.000 1.150 134 P CA 1.934 65.150 63.100 0.193 0.000 0.843 134 P CB -0.448 31.335 31.700 0.138 0.000 0.787 135 G N -0.455 108.404 108.800 0.099 0.000 2.598 135 G HA2 -0.152 3.934 3.960 0.211 0.000 0.215 135 G HA3 -0.152 3.934 3.960 0.211 0.000 0.215 135 G C 1.686 176.625 174.900 0.065 0.000 1.131 135 G CA -0.024 45.114 45.100 0.062 0.000 0.785 135 G HN 0.161 nan 8.290 nan 0.000 0.539 136 R N -0.361 120.194 120.500 0.091 0.000 2.275 136 R HA 0.113 4.580 4.340 0.211 0.000 0.199 136 R C -0.104 176.241 176.300 0.075 0.000 0.989 136 R CA 0.219 56.363 56.100 0.073 0.000 1.016 136 R CB 0.167 30.510 30.300 0.073 0.000 0.918 136 R HN 0.247 nan 8.270 nan 0.000 0.473 137 V N 1.551 121.529 119.914 0.106 0.000 2.407 137 V HA 0.323 4.569 4.120 0.211 0.000 0.291 137 V C -0.315 175.827 176.094 0.080 0.000 1.018 137 V CA -0.672 61.693 62.300 0.107 0.000 0.842 137 V CB 2.210 34.142 31.823 0.181 0.000 0.996 137 V HN -0.266 nan 8.190 nan 0.000 0.426 138 V N 3.388 123.333 119.914 0.051 0.000 2.735 138 V HA 0.874 5.120 4.120 0.211 0.000 0.310 138 V C 0.502 176.611 176.094 0.025 0.000 1.061 138 V CA -0.354 61.962 62.300 0.026 0.000 0.913 138 V CB 2.325 34.150 31.823 0.003 0.000 1.005 138 V HN 0.901 nan 8.190 nan 0.000 0.428 139 G N 0.844 109.653 108.800 0.015 0.000 2.432 139 G HA2 0.484 4.571 3.960 0.211 0.000 0.331 139 G HA3 0.484 4.571 3.960 0.211 0.000 0.331 139 G C 0.890 175.774 174.900 -0.026 0.000 1.170 139 G CA 0.251 45.356 45.100 0.009 0.000 0.943 139 G HN 0.899 nan 8.290 nan 0.000 0.483 140 S N 0.754 116.426 115.700 -0.046 0.000 2.419 140 S HA 0.073 4.670 4.470 0.211 0.000 0.235 140 S C 2.040 176.573 174.600 -0.111 0.000 1.019 140 S CA 1.198 59.347 58.200 -0.084 0.000 0.982 140 S CB -0.864 62.273 63.200 -0.104 0.000 0.789 140 S HN 2.330 nan 8.310 nan 0.000 0.490 141 G N 1.682 110.412 108.800 -0.118 0.000 2.614 141 G HA2 -0.401 3.686 3.960 0.211 0.000 0.303 141 G HA3 -0.401 3.686 3.960 0.211 0.000 0.303 141 G C 0.674 175.484 174.900 -0.150 0.000 1.270 141 G CA 1.567 46.613 45.100 -0.090 0.000 0.988 141 G HN 1.334 nan 8.290 nan 0.000 0.551 142 T N -0.924 113.616 114.554 -0.023 0.000 3.278 142 T HA 0.441 4.918 4.350 0.211 0.000 0.251 142 T C 2.107 176.831 174.700 0.039 0.000 1.039 142 T CA 0.926 63.049 62.100 0.037 0.000 0.935 142 T CB 0.303 69.221 68.868 0.084 0.000 1.034 142 T HN 0.809 nan 8.240 nan 0.000 0.575 143 I N 1.026 121.598 120.570 0.004 0.000 2.145 143 I HA -0.152 4.145 4.170 0.211 0.000 0.244 143 I C 1.750 177.902 176.117 0.058 0.000 1.075 143 I CA 1.434 62.766 61.300 0.052 0.000 1.332 143 I CB -0.245 37.772 38.000 0.028 0.000 1.033 143 I HN 0.254 nan 8.210 nan 0.000 0.410 144 L N 0.280 121.518 121.223 0.024 0.000 2.109 144 L HA -0.171 4.296 4.340 0.211 0.000 0.207 144 L C 2.118 179.036 176.870 0.079 0.000 1.086 144 L CA 1.619 56.489 54.840 0.049 0.000 0.760 144 L CB -1.090 40.995 42.059 0.042 0.000 0.910 144 L HN 0.297 nan 8.230 nan 0.000 0.437 145 D N -1.246 119.213 120.400 0.098 0.000 2.117 145 D HA -0.161 4.606 4.640 0.211 0.000 0.197 145 D C 2.013 178.379 176.300 0.110 0.000 0.987 145 D CA 1.747 55.808 54.000 0.101 0.000 0.829 145 D CB -0.225 40.642 40.800 0.112 0.000 0.961 145 D HN 0.269 nan 8.370 nan 0.000 0.460 146 T N 1.088 115.717 114.554 0.125 0.000 2.684 146 T HA -0.136 4.340 4.350 0.211 0.000 0.267 146 T C 2.059 176.818 174.700 0.099 0.000 1.036 146 T CA 1.663 63.856 62.100 0.156 0.000 1.148 146 T CB -0.294 68.678 68.868 0.174 0.000 0.863 146 T HN 0.213 nan 8.240 nan 0.000 0.436 147 A N 1.295 124.158 122.820 0.073 0.000 1.933 147 A HA -0.105 4.341 4.320 0.211 0.000 0.218 147 A C 2.244 179.850 177.584 0.036 0.000 1.175 147 A CA 2.005 54.062 52.037 0.034 0.000 0.628 147 A CB -0.498 18.527 19.000 0.042 0.000 0.814 147 A HN 0.380 nan 8.150 nan 0.000 0.444 148 R N -1.557 118.985 120.500 0.071 0.000 2.090 148 R HA -0.054 4.413 4.340 0.211 0.000 0.228 148 R C 1.842 178.213 176.300 0.120 0.000 1.110 148 R CA 1.343 57.488 56.100 0.076 0.000 0.973 148 R CB -0.637 29.707 30.300 0.074 0.000 0.869 148 R HN 0.408 nan 8.270 nan 0.000 0.440 149 F N 1.741 121.643 119.950 -0.080 0.000 2.065 149 F HA -0.201 4.455 4.527 0.215 0.000 0.298 149 F C 1.757 177.459 175.800 -0.165 0.000 1.112 149 F CA 1.866 59.776 58.000 -0.150 0.000 1.212 149 F CB -0.596 38.279 39.000 -0.209 0.000 0.975 149 F HN 0.001 nan 8.300 nan 0.000 0.476 150 R N 0.079 120.484 120.500 -0.158 0.000 2.091 150 R HA -0.132 4.335 4.340 0.211 0.000 0.238 150 R C 2.404 178.614 176.300 -0.151 0.000 1.136 150 R CA 1.422 57.347 56.100 -0.292 0.000 0.959 150 R CB -0.926 29.208 30.300 -0.276 0.000 0.856 150 R HN 0.364 nan 8.270 nan 0.000 0.437 151 A N 1.317 124.103 122.820 -0.057 0.000 1.902 151 A HA -0.116 4.330 4.320 0.211 0.000 0.217 151 A C 2.205 179.799 177.584 0.016 0.000 1.181 151 A CA 1.152 53.177 52.037 -0.020 0.000 0.623 151 A CB -0.491 18.512 19.000 0.005 0.000 0.818 151 A HN 0.168 nan 8.150 nan 0.000 0.443 152 L N -1.256 119.999 121.223 0.054 0.000 2.056 152 L HA -0.126 4.341 4.340 0.211 0.000 0.207 152 L C 2.509 179.451 176.870 0.121 0.000 1.078 152 L CA 0.843 55.742 54.840 0.100 0.000 0.749 152 L CB -0.429 41.709 42.059 0.132 0.000 0.901 152 L HN 0.408 nan 8.230 nan 0.000 0.433 153 L N 0.072 121.332 121.223 0.061 0.000 2.093 153 L HA -0.102 4.365 4.340 0.211 0.000 0.208 153 L C 2.620 179.537 176.870 0.079 0.000 1.085 153 L CA 1.897 56.773 54.840 0.060 0.000 0.755 153 L CB -0.742 41.213 42.059 -0.173 0.000 0.904 153 L HN 0.147 nan 8.230 nan 0.000 0.435 154 A N -0.847 121.965 122.820 -0.014 0.000 1.902 154 A HA -0.270 4.176 4.320 0.211 0.000 0.217 154 A C 2.327 179.939 177.584 0.046 0.000 1.181 154 A CA 1.799 53.823 52.037 -0.021 0.000 0.623 154 A CB -0.704 18.254 19.000 -0.070 0.000 0.818 154 A HN 0.604 nan 8.150 nan 0.000 0.443 155 E N -1.597 118.646 120.200 0.072 0.000 2.077 155 E HA -0.255 4.221 4.350 0.211 0.000 0.193 155 E C 1.871 178.545 176.600 0.125 0.000 0.989 155 E CA 1.512 57.962 56.400 0.085 0.000 0.800 155 E CB -0.362 29.391 29.700 0.089 0.000 0.746 155 E HN 0.698 nan 8.360 nan 0.000 0.452 156 Y N 1.039 121.371 120.300 0.053 0.000 2.181 156 Y HA -0.147 4.509 4.550 0.177 0.000 0.288 156 Y C 1.863 177.810 175.900 0.079 0.000 1.146 156 Y CA 1.683 59.827 58.100 0.073 0.000 1.164 156 Y CB -0.023 38.501 38.460 0.107 0.000 0.982 156 Y HN 0.042 nan 8.280 nan 0.000 0.515 157 L N 0.086 121.396 121.223 0.146 0.000 2.558 157 L HA 0.074 4.540 4.340 0.211 0.000 0.225 157 L C 0.431 177.354 176.870 0.087 0.000 1.128 157 L CA 0.395 55.306 54.840 0.118 0.000 0.868 157 L CB -0.212 41.998 42.059 0.253 0.000 1.006 157 L HN 0.125 nan 8.230 nan 0.000 0.454 158 R N -0.074 120.454 120.500 0.046 0.000 3.336 158 R HA -0.135 4.332 4.340 0.211 0.000 0.260 158 R C -0.526 175.811 176.300 0.062 0.000 1.032 158 R CA 0.601 56.722 56.100 0.036 0.000 0.693 158 R CB -2.357 27.948 30.300 0.008 0.000 1.134 158 R HN 0.349 nan 8.270 nan 0.000 0.433 159 V N -4.555 115.392 119.914 0.054 0.000 3.158 159 V HA 0.938 5.185 4.120 0.211 0.000 0.311 159 V C 0.260 176.339 176.094 -0.025 0.000 1.181 159 V CA -0.738 61.582 62.300 0.032 0.000 1.054 159 V CB 2.106 33.947 31.823 0.030 0.000 1.085 159 V HN 0.228 nan 8.190 nan 0.000 0.446 160 A N 1.022 123.814 122.820 -0.046 0.000 2.440 160 A HA 0.633 5.080 4.320 0.211 0.000 0.251 160 A C -1.406 176.105 177.584 -0.122 0.000 1.089 160 A CA -1.033 50.965 52.037 -0.066 0.000 0.779 160 A CB -0.012 18.956 19.000 -0.053 0.000 1.022 160 A HN 0.817 nan 8.150 nan 0.000 0.492 161 P HA -0.184 nan 4.420 nan 0.000 0.217 161 P C 0.957 178.132 177.300 -0.209 0.000 1.148 161 P CA 1.314 64.323 63.100 -0.152 0.000 0.828 161 P CB 0.186 31.828 31.700 -0.097 0.000 0.783 162 Q N -1.239 118.468 119.800 -0.156 0.000 2.364 162 Q HA -0.018 4.449 4.340 0.211 0.000 0.207 162 Q C 1.950 177.798 176.000 -0.254 0.000 0.970 162 Q CA 1.215 56.926 55.803 -0.153 0.000 0.888 162 Q CB -0.951 27.747 28.738 -0.066 0.000 0.951 162 Q HN 0.197 nan 8.270 nan 0.000 0.469 163 S N -0.838 114.683 115.700 -0.297 0.000 2.528 163 S HA 0.097 4.693 4.470 0.211 0.000 0.219 163 S C 0.363 174.544 174.600 -0.699 0.000 0.985 163 S CA -0.117 57.869 58.200 -0.355 0.000 0.914 163 S CB 0.498 63.564 63.200 -0.223 0.000 0.776 163 S HN 0.041 nan 8.310 nan 0.000 0.526 164 V N 2.977 122.447 119.914 -0.740 0.000 2.364 164 V HA 0.284 4.531 4.120 0.211 0.000 0.272 164 V C -0.817 174.753 176.094 -0.873 0.000 1.036 164 V CA -0.538 61.336 62.300 -0.710 0.000 0.880 164 V CB 0.461 31.982 31.823 -0.502 0.000 0.991 164 V HN 0.375 nan 8.190 nan 0.000 0.460 165 H N 3.452 122.289 119.070 -0.388 0.000 2.697 165 H HA 0.766 5.446 4.556 0.207 0.000 0.270 165 H C 0.097 175.041 175.328 -0.640 0.000 1.188 165 H CA 0.089 55.858 56.048 -0.465 0.000 1.322 165 H CB 1.216 30.783 29.762 -0.325 0.000 1.405 165 H HN 0.847 nan 8.280 nan 0.000 0.502 166 A N 2.443 124.805 122.820 -0.764 0.000 2.515 166 A HA 0.689 5.135 4.320 0.211 0.000 0.298 166 A C -1.766 175.369 177.584 -0.749 0.000 1.059 166 A CA -0.721 50.833 52.037 -0.804 0.000 0.698 166 A CB 1.288 19.606 19.000 -1.138 0.000 1.289 166 A HN 0.454 nan 8.150 nan 0.000 0.404 167 Y N -0.213 120.090 120.300 0.006 0.000 2.524 167 Y HA 0.594 5.275 4.550 0.218 0.000 0.344 167 Y C -0.055 175.951 175.900 0.177 0.000 1.012 167 Y CA -1.079 57.074 58.100 0.088 0.000 1.068 167 Y CB 2.231 40.703 38.460 0.021 0.000 1.249 167 Y HN 0.406 nan 8.280 nan 0.000 0.468 168 V N 4.405 124.487 119.914 0.280 0.000 2.384 168 V HA 0.460 4.707 4.120 0.211 0.000 0.287 168 V C -0.289 175.856 176.094 0.085 0.000 1.020 168 V CA -0.772 61.588 62.300 0.100 0.000 0.850 168 V CB 1.074 32.919 31.823 0.037 0.000 0.987 168 V HN 0.559 nan 8.190 nan 0.000 0.436 169 L N 3.835 125.084 121.223 0.043 0.000 2.313 169 L HA 0.957 5.423 4.340 0.211 0.000 0.268 169 L C 1.024 177.902 176.870 0.012 0.000 1.010 169 L CA 0.024 54.876 54.840 0.019 0.000 0.814 169 L CB 1.676 43.743 42.059 0.012 0.000 1.304 169 L HN 0.877 nan 8.230 nan 0.000 0.441 170 G N 1.113 109.916 108.800 0.004 0.000 2.503 170 G HA2 -0.229 3.858 3.960 0.211 0.000 0.235 170 G HA3 -0.229 3.858 3.960 0.211 0.000 0.235 170 G C -0.339 174.576 174.900 0.024 0.000 1.179 170 G CA -0.055 45.050 45.100 0.008 0.000 0.944 170 G HN 0.770 nan 8.290 nan 0.000 0.580 171 E N 0.756 120.971 120.200 0.025 0.000 2.360 171 E HA 0.305 4.782 4.350 0.211 0.000 0.269 171 E C -0.005 176.637 176.600 0.070 0.000 1.022 171 E CA -0.328 56.096 56.400 0.039 0.000 0.887 171 E CB 0.329 30.037 29.700 0.014 0.000 0.990 171 E HN 0.633 nan 8.360 nan 0.000 0.426 172 H N 3.964 123.031 119.070 -0.004 0.000 3.330 172 H HA 0.342 5.024 4.556 0.210 0.000 0.260 172 H C -0.060 175.267 175.328 -0.002 0.000 1.439 172 H CA 1.147 57.195 56.048 -0.001 0.000 1.540 172 H CB -0.379 29.385 29.762 0.004 0.000 1.698 172 H HN 0.677 nan 8.280 nan 0.000 0.516 173 G N 3.181 111.864 108.800 -0.194 0.000 2.398 173 G HA2 -0.142 3.944 3.960 0.211 0.000 0.251 173 G HA3 -0.142 3.944 3.960 0.211 0.000 0.251 173 G C 0.066 174.902 174.900 -0.107 0.000 1.277 173 G CA -0.086 44.887 45.100 -0.211 0.000 0.927 173 G HN 0.348 nan 8.290 nan 0.000 0.477 174 D N 0.419 120.768 120.400 -0.084 0.000 2.182 174 D HA -0.093 4.673 4.640 0.211 0.000 0.201 174 D C 2.501 178.775 176.300 -0.042 0.000 0.986 174 D CA 2.082 56.047 54.000 -0.059 0.000 0.847 174 D CB -0.087 40.683 40.800 -0.050 0.000 0.942 174 D HN 0.523 nan 8.370 nan 0.000 0.467 175 S N 0.202 115.882 115.700 -0.033 0.000 2.614 175 S HA 0.017 4.614 4.470 0.211 0.000 0.230 175 S C 0.445 175.035 174.600 -0.016 0.000 0.952 175 S CA -0.646 57.543 58.200 -0.020 0.000 0.949 175 S CB -0.415 62.779 63.200 -0.011 0.000 0.786 175 S HN 0.285 nan 8.310 nan 0.000 0.478 176 E N 0.788 120.974 120.200 -0.024 0.000 2.415 176 E HA 0.241 4.717 4.350 0.211 0.000 0.262 176 E C -0.956 175.625 176.600 -0.032 0.000 1.038 176 E CA -0.588 55.800 56.400 -0.020 0.000 0.921 176 E CB 0.633 30.319 29.700 -0.023 0.000 0.950 176 E HN 0.108 nan 8.360 nan 0.000 0.438 177 V N 4.030 123.929 119.914 -0.026 0.000 2.313 177 V HA 0.112 4.358 4.120 0.211 0.000 0.278 177 V C -0.275 175.774 176.094 -0.074 0.000 1.017 177 V CA -0.834 61.452 62.300 -0.024 0.000 0.823 177 V CB 0.747 32.577 31.823 0.012 0.000 1.010 177 V HN 0.547 nan 8.190 nan 0.000 0.443 178 L N 5.859 126.980 121.223 -0.171 0.000 2.418 178 L HA 0.212 4.678 4.340 0.211 0.000 0.274 178 L C 0.244 176.996 176.870 -0.197 0.000 1.135 178 L CA 0.648 55.218 54.840 -0.449 0.000 0.870 178 L CB 1.217 42.750 42.059 -0.875 0.000 1.154 178 L HN 0.412 nan 8.230 nan 0.000 0.462 179 V N 4.915 124.803 119.914 -0.042 0.000 2.322 179 V HA 0.042 4.288 4.120 0.211 0.000 0.258 179 V C 0.256 176.419 176.094 0.115 0.000 1.074 179 V CA -0.258 62.106 62.300 0.107 0.000 0.909 179 V CB 0.085 32.006 31.823 0.163 0.000 1.090 179 V HN 0.823 nan 8.190 nan 0.000 0.486 180 W N 2.031 123.449 121.300 0.197 0.000 2.539 180 W HA -0.061 4.703 4.660 0.173 0.000 0.281 180 W C 2.645 179.224 176.519 0.100 0.000 1.220 180 W CA 0.935 58.386 57.345 0.176 0.000 1.332 180 W CB -0.333 29.205 29.460 0.130 0.000 1.095 180 W HN 0.673 nan 8.180 nan 0.000 0.571 181 S N 0.287 116.174 115.700 0.310 0.000 2.370 181 S HA -0.202 4.395 4.470 0.211 0.000 0.226 181 S C 1.658 176.346 174.600 0.147 0.000 1.033 181 S CA 1.706 60.025 58.200 0.199 0.000 1.011 181 S CB -1.053 62.238 63.200 0.152 0.000 0.852 181 S HN 0.159 nan 8.310 nan 0.000 0.457 182 S N 0.789 116.567 115.700 0.131 0.000 2.568 182 S HA 0.710 5.306 4.470 0.211 0.000 0.232 182 S C 0.502 175.140 174.600 0.063 0.000 0.975 182 S CA -0.193 58.065 58.200 0.096 0.000 0.949 182 S CB -0.086 63.175 63.200 0.101 0.000 0.829 182 S HN 0.780 nan 8.310 nan 0.000 0.479 183 A N 1.507 124.351 122.820 0.040 0.000 2.425 183 A HA 0.553 5.000 4.320 0.211 0.000 0.242 183 A C 0.236 177.789 177.584 -0.051 0.000 1.077 183 A CA -0.021 51.974 52.037 -0.071 0.000 0.781 183 A CB 0.277 19.182 19.000 -0.159 0.000 1.020 183 A HN 0.603 nan 8.150 nan 0.000 0.494 184 Q N -0.384 119.354 119.800 -0.104 0.000 2.456 184 Q HA 0.590 5.056 4.340 0.211 0.000 0.284 184 Q C -1.803 174.102 176.000 -0.158 0.000 1.061 184 Q CA -0.840 54.923 55.803 -0.068 0.000 0.799 184 Q CB 2.640 31.374 28.738 -0.007 0.000 1.445 184 Q HN 0.489 nan 8.270 nan 0.000 0.411 185 V N 0.680 120.462 119.914 -0.220 0.000 2.482 185 V HA 0.446 4.692 4.120 0.211 0.000 0.295 185 V C 0.607 176.534 176.094 -0.278 0.000 1.026 185 V CA -0.026 61.999 62.300 -0.459 0.000 0.856 185 V CB 1.261 32.426 31.823 -1.096 0.000 1.001 185 V HN 1.052 nan 8.190 nan 0.000 0.424 186 G N 3.548 112.280 108.800 -0.113 0.000 2.341 186 G HA2 0.042 4.129 3.960 0.211 0.000 0.292 186 G HA3 0.042 4.129 3.960 0.211 0.000 0.292 186 G C 1.236 176.165 174.900 0.048 0.000 1.021 186 G CA 1.047 46.156 45.100 0.014 0.000 0.905 186 G HN 2.335 nan 8.290 nan 0.000 0.508 187 G N -3.375 105.452 108.800 0.044 0.000 2.217 187 G HA2 -0.065 4.022 3.960 0.211 0.000 0.246 187 G HA3 -0.065 4.022 3.960 0.211 0.000 0.246 187 G C 0.407 175.338 174.900 0.051 0.000 0.990 187 G CA 0.423 45.543 45.100 0.032 0.000 0.627 187 G HN 1.644 nan 8.290 nan 0.000 0.522 188 V N 2.495 122.456 119.914 0.078 0.000 2.407 188 V HA 0.465 4.712 4.120 0.211 0.000 0.278 188 V C -1.640 174.513 176.094 0.100 0.000 1.037 188 V CA -1.695 60.681 62.300 0.126 0.000 0.900 188 V CB 1.494 33.481 31.823 0.273 0.000 0.983 188 V HN 0.085 nan 8.190 nan 0.000 0.459 189 P HA -0.037 nan 4.420 nan 0.000 0.263 189 P C 0.722 178.093 177.300 0.118 0.000 1.175 189 P CA -0.007 63.143 63.100 0.083 0.000 0.761 189 P CB 0.545 32.293 31.700 0.079 0.000 0.794 190 L N 5.001 126.284 121.223 0.100 0.000 2.079 190 L HA -0.184 4.283 4.340 0.211 0.000 0.210 190 L C 1.812 178.799 176.870 0.194 0.000 1.081 190 L CA 1.923 56.842 54.840 0.132 0.000 0.752 190 L CB -1.355 40.772 42.059 0.114 0.000 0.896 190 L HN 0.296 nan 8.230 nan 0.000 0.433 191 L N -0.088 121.228 121.223 0.155 0.000 2.012 191 L HA -0.217 4.250 4.340 0.211 0.000 0.210 191 L C 2.386 179.331 176.870 0.126 0.000 1.073 191 L CA 1.984 56.904 54.840 0.134 0.000 0.748 191 L CB -0.884 41.234 42.059 0.097 0.000 0.891 191 L HN 0.447 nan 8.230 nan 0.000 0.431 192 E N -1.489 118.784 120.200 0.121 0.000 2.153 192 E HA -0.247 4.230 4.350 0.211 0.000 0.194 192 E C 2.010 178.672 176.600 0.104 0.000 0.988 192 E CA 1.392 57.849 56.400 0.093 0.000 0.811 192 E CB -0.293 29.458 29.700 0.084 0.000 0.746 192 E HN 0.533 nan 8.360 nan 0.000 0.466 193 F N 1.263 121.235 119.950 0.035 0.000 2.163 193 F HA -0.030 4.534 4.527 0.062 0.000 0.297 193 F C 2.233 178.056 175.800 0.037 0.000 1.094 193 F CA 1.125 59.143 58.000 0.030 0.000 1.290 193 F CB -0.269 38.747 39.000 0.025 0.000 1.017 193 F HN -0.058 nan 8.300 nan 0.000 0.483 194 A N 0.096 123.097 122.820 0.303 0.000 1.883 194 A HA -0.246 4.201 4.320 0.211 0.000 0.217 194 A C 2.104 179.725 177.584 0.061 0.000 1.186 194 A CA 2.072 54.243 52.037 0.223 0.000 0.624 194 A CB -0.985 18.168 19.000 0.256 0.000 0.822 194 A HN 0.520 nan 8.150 nan 0.000 0.444 195 E N -0.460 119.763 120.200 0.038 0.000 2.085 195 E HA -0.118 4.359 4.350 0.211 0.000 0.194 195 E C 2.161 178.716 176.600 -0.075 0.000 0.994 195 E CA 1.011 57.405 56.400 -0.009 0.000 0.801 195 E CB -0.290 29.412 29.700 0.003 0.000 0.743 195 E HN 0.622 nan 8.360 nan 0.000 0.453 196 A N 0.681 123.413 122.820 -0.146 0.000 2.178 196 A HA -0.123 4.323 4.320 0.211 0.000 0.218 196 A C 1.656 179.088 177.584 -0.254 0.000 1.157 196 A CA 1.008 52.905 52.037 -0.232 0.000 0.689 196 A CB -0.035 18.741 19.000 -0.373 0.000 0.787 196 A HN -0.001 nan 8.150 nan 0.000 0.465 197 R N -1.633 118.736 120.500 -0.218 0.000 2.472 197 R HA 0.217 4.684 4.340 0.211 0.000 0.279 197 R C 1.082 177.317 176.300 -0.109 0.000 0.953 197 R CA 0.543 56.541 56.100 -0.170 0.000 1.088 197 R CB -0.374 29.844 30.300 -0.137 0.000 1.197 197 R HN 0.746 nan 8.270 nan 0.000 0.536 198 G N 2.069 110.817 108.800 -0.085 0.000 2.160 198 G HA2 -0.269 3.817 3.960 0.211 0.000 0.251 198 G HA3 -0.269 3.817 3.960 0.211 0.000 0.251 198 G C -0.103 174.762 174.900 -0.058 0.000 1.008 198 G CA 0.024 45.086 45.100 -0.063 0.000 0.724 198 G HN 0.090 nan 8.290 nan 0.000 0.514 199 R N 0.062 120.537 120.500 -0.043 0.000 2.343 199 R HA 0.688 5.154 4.340 0.211 0.000 0.320 199 R C 0.149 176.503 176.300 0.090 0.000 0.956 199 R CA 0.064 56.161 56.100 -0.005 0.000 0.836 199 R CB 1.588 31.848 30.300 -0.067 0.000 1.151 199 R HN 0.634 nan 8.270 nan 0.000 0.450 200 A N 4.672 127.551 122.820 0.099 0.000 2.276 200 A HA 0.382 4.829 4.320 0.211 0.000 0.300 200 A C 0.366 178.044 177.584 0.157 0.000 1.235 200 A CA -0.641 51.456 52.037 0.100 0.000 0.867 200 A CB 0.233 19.265 19.000 0.053 0.000 1.137 200 A HN 0.718 nan 8.150 nan 0.000 0.527 201 L N 3.768 125.072 121.223 0.136 0.000 2.574 201 L HA 0.086 4.552 4.340 0.211 0.000 0.281 201 L C 1.154 177.981 176.870 -0.072 0.000 1.212 201 L CA -0.214 54.642 54.840 0.027 0.000 1.082 201 L CB -0.885 41.147 42.059 -0.045 0.000 1.362 201 L HN 0.810 nan 8.230 nan 0.000 0.451 202 S N 2.876 118.551 115.700 -0.042 0.000 2.584 202 S HA 0.220 4.817 4.470 0.211 0.000 0.270 202 S C -1.233 173.269 174.600 -0.163 0.000 1.346 202 S CA -1.140 57.016 58.200 -0.074 0.000 1.018 202 S CB 0.766 63.950 63.200 -0.028 0.000 0.899 202 S HN 0.365 nan 8.310 nan 0.000 0.542 203 P HA -0.179 nan 4.420 nan 0.000 0.219 203 P C 1.274 178.473 177.300 -0.167 0.000 1.146 203 P CA 1.658 64.643 63.100 -0.191 0.000 0.808 203 P CB -0.072 31.551 31.700 -0.129 0.000 0.779 204 E N 0.000 120.134 120.200 -0.110 0.000 2.158 204 E HA -0.153 4.323 4.350 0.211 0.000 0.191 204 E C 1.344 177.893 176.600 -0.085 0.000 0.982 204 E CA 0.791 57.144 56.400 -0.077 0.000 0.823 204 E CB -0.576 29.101 29.700 -0.039 0.000 0.766 204 E HN 0.035 nan 8.360 nan 0.000 0.468 205 D N 1.126 121.460 120.400 -0.109 0.000 2.117 205 D HA -0.118 4.649 4.640 0.211 0.000 0.197 205 D C 2.078 178.238 176.300 -0.234 0.000 0.987 205 D CA 1.008 54.919 54.000 -0.149 0.000 0.829 205 D CB -0.160 40.532 40.800 -0.180 0.000 0.961 205 D HN 0.256 nan 8.370 nan 0.000 0.460 206 R N 0.771 121.052 120.500 -0.365 0.000 2.092 206 R HA 0.009 4.476 4.340 0.211 0.000 0.231 206 R C 2.317 178.542 176.300 -0.126 0.000 1.119 206 R CA 1.080 56.878 56.100 -0.504 0.000 0.970 206 R CB -0.294 29.298 30.300 -1.180 0.000 0.864 206 R HN 0.082 nan 8.270 nan 0.000 0.440 207 A N 1.554 124.297 122.820 -0.129 0.000 1.908 207 A HA -0.198 4.248 4.320 0.211 0.000 0.218 207 A C 2.144 179.728 177.584 -0.001 0.000 1.181 207 A CA 1.309 53.318 52.037 -0.046 0.000 0.627 207 A CB -0.408 18.558 19.000 -0.056 0.000 0.818 207 A HN 0.220 nan 8.150 nan 0.000 0.445 208 R N -0.683 119.813 120.500 -0.006 0.000 2.083 208 R HA -0.113 4.354 4.340 0.211 0.000 0.237 208 R C 2.031 178.364 176.300 0.055 0.000 1.137 208 R CA 1.863 57.977 56.100 0.022 0.000 0.951 208 R CB -0.494 29.820 30.300 0.022 0.000 0.851 208 R HN 0.595 nan 8.270 nan 0.000 0.434 209 I N 0.499 121.124 120.570 0.093 0.000 2.202 209 I HA -0.274 4.023 4.170 0.211 0.000 0.242 209 I C 2.394 178.581 176.117 0.116 0.000 1.091 209 I CA 1.190 62.584 61.300 0.156 0.000 1.368 209 I CB -0.409 37.779 38.000 0.313 0.000 1.058 209 I HN 0.265 nan 8.210 nan 0.000 0.410 210 D N 0.906 121.390 120.400 0.140 0.000 2.116 210 D HA -0.288 4.479 4.640 0.211 0.000 0.193 210 D C 1.984 178.286 176.300 0.002 0.000 0.998 210 D CA 1.824 55.850 54.000 0.043 0.000 0.836 210 D CB 0.129 40.976 40.800 0.079 0.000 0.951 210 D HN 0.268 nan 8.370 nan 0.000 0.449 211 E N -0.119 120.092 120.200 0.018 0.000 2.106 211 E HA -0.059 4.418 4.350 0.211 0.000 0.192 211 E C 2.051 178.663 176.600 0.019 0.000 0.984 211 E CA 1.460 57.864 56.400 0.006 0.000 0.806 211 E CB -0.746 28.957 29.700 0.005 0.000 0.750 211 E HN 0.337 nan 8.360 nan 0.000 0.458 212 G N 0.021 108.843 108.800 0.037 0.000 2.440 212 G HA2 -0.255 3.831 3.960 0.211 0.000 0.218 212 G HA3 -0.255 3.831 3.960 0.211 0.000 0.218 212 G C 1.669 176.594 174.900 0.041 0.000 1.154 212 G CA 1.183 46.313 45.100 0.050 0.000 0.767 212 G HN 0.260 nan 8.290 nan 0.000 0.552 213 V N 0.595 120.518 119.914 0.015 0.000 2.307 213 V HA -0.107 4.139 4.120 0.211 0.000 0.245 213 V C 2.744 178.839 176.094 0.001 0.000 1.045 213 V CA 2.047 64.346 62.300 -0.001 0.000 1.024 213 V CB -0.481 31.295 31.823 -0.079 0.000 0.651 213 V HN 0.422 nan 8.190 nan 0.000 0.449 214 R N 0.233 120.723 120.500 -0.017 0.000 2.096 214 R HA -0.140 4.326 4.340 0.211 0.000 0.235 214 R C 2.353 178.652 176.300 -0.002 0.000 1.127 214 R CA 1.680 57.766 56.100 -0.024 0.000 0.968 214 R CB -0.153 30.125 30.300 -0.038 0.000 0.861 214 R HN 0.371 nan 8.270 nan 0.000 0.440 215 R N -0.418 120.098 120.500 0.026 0.000 2.334 215 R HA 0.144 4.611 4.340 0.211 0.000 0.216 215 R C 1.710 178.092 176.300 0.137 0.000 0.905 215 R CA 0.614 56.758 56.100 0.073 0.000 1.064 215 R CB 0.166 30.505 30.300 0.066 0.000 1.046 215 R HN 0.260 nan 8.270 nan 0.000 0.508 216 A N 0.962 123.835 122.820 0.089 0.000 1.892 216 A HA -0.200 4.246 4.320 0.211 0.000 0.218 216 A C 2.235 179.866 177.584 0.079 0.000 1.188 216 A CA 1.915 54.000 52.037 0.081 0.000 0.631 216 A CB -0.703 18.336 19.000 0.065 0.000 0.822 216 A HN 0.451 nan 8.150 nan 0.000 0.447 217 A N -1.856 121.014 122.820 0.085 0.000 2.119 217 A HA 0.033 4.480 4.320 0.211 0.000 0.217 217 A C 1.965 179.599 177.584 0.083 0.000 1.153 217 A CA 1.428 53.508 52.037 0.072 0.000 0.692 217 A CB -0.692 18.352 19.000 0.074 0.000 0.799 217 A HN 0.824 nan 8.150 nan 0.000 0.458 218 Y N 0.591 120.892 120.300 0.002 0.000 2.145 218 Y HA -0.189 4.487 4.550 0.210 0.000 0.286 218 Y C 2.305 178.208 175.900 0.005 0.000 1.145 218 Y CA 2.081 60.181 58.100 0.000 0.000 1.148 218 Y CB -0.434 38.024 38.460 -0.003 0.000 0.981 218 Y HN 0.235 nan 8.280 nan 0.000 0.507 219 R N 0.029 120.292 120.500 -0.395 0.000 2.115 219 R HA -0.081 4.385 4.340 0.211 0.000 0.230 219 R C 2.250 178.403 176.300 -0.245 0.000 1.111 219 R CA 1.668 57.495 56.100 -0.456 0.000 0.976 219 R CB -0.314 29.855 30.300 -0.219 0.000 0.870 219 R HN 0.459 nan 8.270 nan 0.000 0.445 220 I N 0.419 120.909 120.570 -0.133 0.000 2.202 220 I HA -0.260 4.036 4.170 0.211 0.000 0.242 220 I C 1.975 178.046 176.117 -0.076 0.000 1.091 220 I CA 0.873 62.122 61.300 -0.085 0.000 1.368 220 I CB -0.227 37.741 38.000 -0.054 0.000 1.058 220 I HN 0.079 nan 8.210 nan 0.000 0.410 221 I N 0.914 121.448 120.570 -0.061 0.000 2.163 221 I HA -0.303 3.993 4.170 0.211 0.000 0.243 221 I C 2.600 178.682 176.117 -0.058 0.000 1.085 221 I CA 1.703 62.986 61.300 -0.027 0.000 1.347 221 I CB -1.417 36.595 38.000 0.020 0.000 1.044 221 I HN 0.442 nan 8.210 nan 0.000 0.408 222 E N 1.182 121.292 120.200 -0.150 0.000 2.118 222 E HA -0.205 4.271 4.350 0.211 0.000 0.195 222 E C 2.231 178.767 176.600 -0.107 0.000 0.992 222 E CA 1.697 58.000 56.400 -0.162 0.000 0.804 222 E CB -0.197 29.279 29.700 -0.373 0.000 0.741 222 E HN 0.499 nan 8.360 nan 0.000 0.458 223 G N 0.802 109.536 108.800 -0.111 0.000 2.494 223 G HA2 -0.165 3.921 3.960 0.211 0.000 0.216 223 G HA3 -0.165 3.921 3.960 0.211 0.000 0.216 223 G C 1.424 176.307 174.900 -0.029 0.000 1.140 223 G CA 0.837 45.897 45.100 -0.067 0.000 0.801 223 G HN 0.382 nan 8.290 nan 0.000 0.536 224 K N -2.249 118.140 120.400 -0.018 0.000 2.608 224 K HA 0.419 4.865 4.320 0.211 0.000 0.209 224 K C 1.228 177.849 176.600 0.035 0.000 1.369 224 K CA 0.603 56.900 56.287 0.016 0.000 1.029 224 K CB 0.508 33.026 32.500 0.031 0.000 1.139 224 K HN 0.440 nan 8.250 nan 0.000 0.623 225 G N 0.505 109.316 108.800 0.019 0.000 2.241 225 G HA2 -0.128 3.958 3.960 0.211 0.000 0.244 225 G HA3 -0.128 3.958 3.960 0.211 0.000 0.244 225 G C 0.170 175.098 174.900 0.047 0.000 0.998 225 G CA -0.061 45.057 45.100 0.029 0.000 0.621 225 G HN 0.976 nan 8.290 nan 0.000 0.519 226 A N -1.375 121.488 122.820 0.071 0.000 2.583 226 A HA 0.902 5.349 4.320 0.211 0.000 0.292 226 A C -0.237 177.412 177.584 0.108 0.000 1.045 226 A CA 0.821 52.920 52.037 0.104 0.000 0.672 226 A CB 0.636 19.713 19.000 0.128 0.000 1.283 226 A HN 1.962 nan 8.150 nan 0.000 0.419 227 T N -1.177 113.428 114.554 0.086 0.000 2.888 227 T HA 0.724 5.201 4.350 0.211 0.000 0.284 227 T C 0.041 174.782 174.700 0.068 0.000 1.017 227 T CA 0.405 62.483 62.100 -0.036 0.000 1.022 227 T CB 1.042 69.903 68.868 -0.011 0.000 1.013 227 T HN 1.718 nan 8.240 nan 0.000 0.465 228 Y N -0.623 119.616 120.300 -0.102 0.000 2.473 228 Y HA 0.298 4.975 4.550 0.212 0.000 0.291 228 Y C 1.435 177.309 175.900 -0.043 0.000 1.042 228 Y CA -0.723 57.306 58.100 -0.117 0.000 0.996 228 Y CB -0.365 37.968 38.460 -0.211 0.000 1.385 228 Y HN 0.501 nan 8.280 nan 0.000 0.578 229 Y N 2.356 122.538 120.300 -0.196 0.000 2.145 229 Y HA 0.059 4.735 4.550 0.210 0.000 0.286 229 Y C 2.647 178.538 175.900 -0.016 0.000 1.145 229 Y CA 1.558 59.624 58.100 -0.057 0.000 1.148 229 Y CB -0.982 37.392 38.460 -0.143 0.000 0.981 229 Y HN 0.343 nan 8.280 nan 0.000 0.507 230 G N -0.197 108.672 108.800 0.116 0.000 2.453 230 G HA2 -0.272 3.815 3.960 0.211 0.000 0.215 230 G HA3 -0.272 3.815 3.960 0.211 0.000 0.215 230 G C 1.739 176.677 174.900 0.064 0.000 1.201 230 G CA 1.113 46.257 45.100 0.073 0.000 0.784 230 G HN 0.359 nan 8.290 nan 0.000 0.545 231 I N 1.906 122.509 120.570 0.056 0.000 2.286 231 I HA 0.025 4.322 4.170 0.211 0.000 0.248 231 I C 2.753 178.898 176.117 0.047 0.000 1.115 231 I CA 1.512 62.834 61.300 0.038 0.000 1.392 231 I CB -0.725 37.296 38.000 0.035 0.000 1.065 231 I HN 0.114 nan 8.210 nan 0.000 0.418 232 G N 0.016 108.869 108.800 0.088 0.000 2.476 232 G HA2 -0.303 3.784 3.960 0.211 0.000 0.218 232 G HA3 -0.303 3.784 3.960 0.211 0.000 0.218 232 G C 1.730 176.673 174.900 0.070 0.000 1.164 232 G CA 0.881 46.039 45.100 0.097 0.000 0.768 232 G HN 0.599 nan 8.290 nan 0.000 0.560 233 A N 0.670 123.536 122.820 0.076 0.000 1.929 233 A HA 0.242 4.689 4.320 0.211 0.000 0.216 233 A C 2.698 180.290 177.584 0.014 0.000 1.176 233 A CA 1.910 53.973 52.037 0.044 0.000 0.628 233 A CB -0.946 18.082 19.000 0.047 0.000 0.816 233 A HN 0.524 nan 8.150 nan 0.000 0.444 234 G N 0.072 108.879 108.800 0.012 0.000 2.421 234 G HA2 -0.182 3.905 3.960 0.211 0.000 0.216 234 G HA3 -0.182 3.905 3.960 0.211 0.000 0.216 234 G C 1.537 176.406 174.900 -0.052 0.000 1.171 234 G CA 1.075 46.167 45.100 -0.013 0.000 0.775 234 G HN 0.426 nan 8.290 nan 0.000 0.543 235 L N 0.692 121.892 121.223 -0.039 0.000 2.083 235 L HA -0.043 4.424 4.340 0.211 0.000 0.209 235 L C 3.375 180.206 176.870 -0.065 0.000 1.083 235 L CA 0.926 55.733 54.840 -0.056 0.000 0.752 235 L CB -0.334 41.706 42.059 -0.031 0.000 0.899 235 L HN 0.311 nan 8.230 nan 0.000 0.433 236 A N -0.036 122.759 122.820 -0.042 0.000 1.930 236 A HA -0.224 4.223 4.320 0.211 0.000 0.217 236 A C 2.350 179.893 177.584 -0.070 0.000 1.175 236 A CA 1.574 53.584 52.037 -0.045 0.000 0.627 236 A CB -0.407 18.580 19.000 -0.023 0.000 0.815 236 A HN 0.253 nan 8.150 nan 0.000 0.443 237 R N 0.089 120.541 120.500 -0.079 0.000 2.092 237 R HA 0.034 4.501 4.340 0.211 0.000 0.231 237 R C 1.851 178.010 176.300 -0.235 0.000 1.119 237 R CA 1.414 57.450 56.100 -0.108 0.000 0.970 237 R CB -0.732 29.529 30.300 -0.065 0.000 0.864 237 R HN 0.534 nan 8.270 nan 0.000 0.440 238 L N -0.680 120.374 121.223 -0.282 0.000 2.093 238 L HA -0.122 4.345 4.340 0.211 0.000 0.208 238 L C 2.223 178.970 176.870 -0.205 0.000 1.085 238 L CA 0.894 55.523 54.840 -0.352 0.000 0.755 238 L CB -0.480 41.416 42.059 -0.271 0.000 0.904 238 L HN 0.027 nan 8.230 nan 0.000 0.435 239 V N 0.050 119.884 119.914 -0.134 0.000 2.343 239 V HA -0.291 3.955 4.120 0.211 0.000 0.247 239 V C 2.713 178.760 176.094 -0.077 0.000 1.051 239 V CA 1.883 64.130 62.300 -0.088 0.000 1.036 239 V CB -0.640 31.143 31.823 -0.066 0.000 0.654 239 V HN 0.463 nan 8.190 nan 0.000 0.451 240 R N 0.281 120.732 120.500 -0.081 0.000 2.091 240 R HA -0.182 4.285 4.340 0.211 0.000 0.238 240 R C 2.261 178.534 176.300 -0.045 0.000 1.136 240 R CA 1.776 57.841 56.100 -0.057 0.000 0.959 240 R CB -0.440 29.830 30.300 -0.049 0.000 0.856 240 R HN 0.482 nan 8.270 nan 0.000 0.437 241 A N 1.238 124.015 122.820 -0.073 0.000 1.933 241 A HA -0.115 4.332 4.320 0.211 0.000 0.218 241 A C 2.074 179.648 177.584 -0.016 0.000 1.175 241 A CA 1.147 53.170 52.037 -0.024 0.000 0.628 241 A CB -0.347 18.614 19.000 -0.065 0.000 0.814 241 A HN 0.282 nan 8.150 nan 0.000 0.444 242 I N -0.608 119.935 120.570 -0.045 0.000 2.133 242 I HA -0.178 4.119 4.170 0.211 0.000 0.238 242 I C 2.336 178.445 176.117 -0.013 0.000 1.074 242 I CA 1.160 62.445 61.300 -0.025 0.000 1.342 242 I CB -1.447 36.532 38.000 -0.035 0.000 1.053 242 I HN 0.190 nan 8.210 nan 0.000 0.404 243 L N 0.612 121.824 121.223 -0.019 0.000 2.127 243 L HA -0.183 4.284 4.340 0.211 0.000 0.211 243 L C 2.446 179.313 176.870 -0.005 0.000 1.089 243 L CA 2.142 56.975 54.840 -0.011 0.000 0.757 243 L CB -1.355 40.693 42.059 -0.018 0.000 0.899 243 L HN 0.433 nan 8.230 nan 0.000 0.434 244 T N -5.466 109.086 114.554 -0.004 0.000 3.086 244 T HA 0.094 4.571 4.350 0.211 0.000 0.250 244 T C 0.706 175.413 174.700 0.011 0.000 1.074 244 T CA 0.219 62.320 62.100 0.003 0.000 0.988 244 T CB -0.220 68.650 68.868 0.003 0.000 0.988 244 T HN 0.208 nan 8.240 nan 0.000 0.530 245 D N 1.510 121.918 120.400 0.013 0.000 2.689 245 D HA -0.187 4.580 4.640 0.211 0.000 0.237 245 D C 0.730 177.046 176.300 0.027 0.000 1.148 245 D CA 0.908 54.919 54.000 0.018 0.000 0.656 245 D CB -1.339 39.470 40.800 0.015 0.000 1.050 245 D HN 0.754 nan 8.370 nan 0.000 0.426 246 E N 0.905 121.129 120.200 0.040 0.000 2.077 246 E HA -0.230 4.246 4.350 0.211 0.000 0.193 246 E C 0.468 177.098 176.600 0.051 0.000 0.989 246 E CA 1.325 57.758 56.400 0.054 0.000 0.800 246 E CB 0.143 29.899 29.700 0.095 0.000 0.746 246 E HN 0.271 nan 8.360 nan 0.000 0.452 247 K N -0.389 120.047 120.400 0.059 0.000 3.117 247 K HA -0.137 4.310 4.320 0.211 0.000 0.269 247 K C -0.185 176.434 176.600 0.031 0.000 1.098 247 K CA 0.853 57.165 56.287 0.042 0.000 0.785 247 K CB -2.388 30.123 32.500 0.020 0.000 1.242 247 K HN 0.344 nan 8.250 nan 0.000 0.491 248 G N -0.332 108.510 108.800 0.071 0.000 2.437 248 G HA2 0.532 4.619 3.960 0.211 0.000 0.319 248 G HA3 0.532 4.619 3.960 0.211 0.000 0.319 248 G C -0.168 174.671 174.900 -0.101 0.000 1.158 248 G CA -0.629 44.453 45.100 -0.028 0.000 0.899 248 G HN 0.028 nan 8.290 nan 0.000 0.502 249 V N 1.094 120.840 119.914 -0.280 0.000 2.461 249 V HA 0.392 4.639 4.120 0.211 0.000 0.275 249 V C -0.843 174.939 176.094 -0.521 0.000 1.047 249 V CA -0.068 62.080 62.300 -0.253 0.000 0.955 249 V CB 0.133 31.855 31.823 -0.168 0.000 0.988 249 V HN 0.578 nan 8.190 nan 0.000 0.471 250 Y N 1.193 121.479 120.300 -0.023 0.000 2.512 250 Y HA 0.439 5.118 4.550 0.214 0.000 0.348 250 Y C 0.613 176.483 175.900 -0.051 0.000 0.990 250 Y CA -1.110 56.988 58.100 -0.003 0.000 1.033 250 Y CB 2.049 40.505 38.460 -0.007 0.000 1.259 250 Y HN 0.610 nan 8.280 nan 0.000 0.461 251 T N 0.670 115.302 114.554 0.131 0.000 2.992 251 T HA 0.542 5.019 4.350 0.211 0.000 0.299 251 T C -0.326 174.399 174.700 0.042 0.000 1.027 251 T CA -0.501 61.619 62.100 0.035 0.000 1.001 251 T CB -1.198 67.709 68.868 0.064 0.000 1.005 251 T HN 0.545 nan 8.240 nan 0.000 0.599 252 V N 0.175 120.096 119.914 0.012 0.000 3.046 252 V HA 0.832 5.079 4.120 0.211 0.000 0.316 252 V C 0.199 176.278 176.094 -0.025 0.000 1.104 252 V CA -1.202 61.095 62.300 -0.005 0.000 1.006 252 V CB 1.652 33.473 31.823 -0.004 0.000 1.058 252 V HN 0.671 nan 8.190 nan 0.000 0.440 253 S N 0.916 116.604 115.700 -0.020 0.000 2.562 253 S HA 0.853 5.449 4.470 0.211 0.000 0.275 253 S C -0.161 174.433 174.600 -0.011 0.000 1.281 253 S CA 0.385 58.576 58.200 -0.015 0.000 1.045 253 S CB 0.613 63.813 63.200 0.001 0.000 0.962 253 S HN 2.105 nan 8.310 nan 0.000 0.503 254 A N 3.169 125.975 122.820 -0.023 0.000 2.597 254 A HA 0.547 4.994 4.320 0.211 0.000 0.292 254 A C -1.139 176.416 177.584 -0.048 0.000 1.057 254 A CA -0.820 51.204 52.037 -0.021 0.000 0.674 254 A CB 0.345 19.325 19.000 -0.034 0.000 1.278 254 A HN 0.885 nan 8.150 nan 0.000 0.416 255 F N 2.031 121.823 119.950 -0.263 0.000 2.578 255 F HA 0.460 5.114 4.527 0.212 0.000 0.381 255 F C 0.331 175.997 175.800 -0.224 0.000 1.069 255 F CA 1.102 58.886 58.000 -0.360 0.000 1.231 255 F CB 0.615 39.044 39.000 -0.951 0.000 1.086 255 F HN 0.426 nan 8.300 nan 0.000 0.564 256 T N 8.808 122.847 114.554 -0.860 0.000 2.815 256 T HA 0.254 4.730 4.350 0.211 0.000 0.289 256 T C -1.962 172.300 174.700 -0.729 0.000 1.000 256 T CA -1.081 60.680 62.100 -0.565 0.000 0.958 256 T CB 1.701 70.408 68.868 -0.268 0.000 0.944 256 T HN 0.328 nan 8.240 nan 0.000 0.442 257 P HA -0.055 nan 4.420 nan 0.000 0.215 257 P C 0.368 177.559 177.300 -0.181 0.000 1.157 257 P CA 1.120 64.050 63.100 -0.284 0.000 0.868 257 P CB 0.408 32.058 31.700 -0.084 0.000 0.788 258 E N -0.755 119.368 120.200 -0.128 0.000 2.321 258 E HA 0.446 4.922 4.350 0.211 0.000 0.278 258 E C -2.020 174.548 176.600 -0.054 0.000 0.902 258 E CA -0.862 55.480 56.400 -0.097 0.000 0.758 258 E CB 2.487 32.127 29.700 -0.100 0.000 1.213 258 E HN -0.195 nan 8.360 nan 0.000 0.426 259 V N 2.745 122.639 119.914 -0.034 0.000 2.752 259 V HA 0.579 4.825 4.120 0.211 0.000 0.302 259 V C -0.115 175.980 176.094 0.001 0.000 1.133 259 V CA 0.520 62.833 62.300 0.023 0.000 0.919 259 V CB 1.269 33.126 31.823 0.056 0.000 1.026 259 V HN 1.082 nan 8.190 nan 0.000 0.429 260 A N 4.557 127.381 122.820 0.007 0.000 2.771 260 A HA 0.050 4.497 4.320 0.211 0.000 0.294 260 A C 2.074 179.650 177.584 -0.013 0.000 1.500 260 A CA 2.072 54.110 52.037 0.001 0.000 0.829 260 A CB -1.778 17.230 19.000 0.014 0.000 0.998 260 A HN 3.022 nan 8.150 nan 0.000 0.526 261 G N -4.095 104.688 108.800 -0.028 0.000 2.176 261 G HA2 -0.016 4.071 3.960 0.211 0.000 0.253 261 G HA3 -0.016 4.071 3.960 0.211 0.000 0.253 261 G C 0.323 175.206 174.900 -0.028 0.000 0.979 261 G CA 0.497 45.579 45.100 -0.030 0.000 0.641 261 G HN 1.793 nan 8.290 nan 0.000 0.530 262 V N 1.640 121.538 119.914 -0.028 0.000 2.539 262 V HA 0.695 4.941 4.120 0.211 0.000 0.292 262 V C 0.724 176.794 176.094 -0.040 0.000 1.045 262 V CA -0.699 61.584 62.300 -0.028 0.000 0.945 262 V CB 1.760 33.571 31.823 -0.020 0.000 0.993 262 V HN 0.307 nan 8.190 nan 0.000 0.464 263 L N 3.172 124.375 121.223 -0.033 0.000 2.325 263 L HA 0.538 5.005 4.340 0.211 0.000 0.278 263 L C 0.263 177.113 176.870 -0.033 0.000 1.023 263 L CA -0.619 54.198 54.840 -0.037 0.000 0.811 263 L CB 1.171 43.225 42.059 -0.008 0.000 1.249 263 L HN 0.733 nan 8.230 nan 0.000 0.431 264 E N 0.790 120.919 120.200 -0.118 0.000 2.393 264 E HA -0.179 4.298 4.350 0.211 0.000 0.169 264 E C -0.926 175.644 176.600 -0.050 0.000 1.591 264 E CA 0.110 56.425 56.400 -0.142 0.000 0.661 264 E CB -0.596 29.287 29.700 0.304 0.000 1.097 264 E HN 0.303 nan 8.360 nan 0.000 0.356 265 V N 0.781 120.530 119.914 -0.275 0.000 2.888 265 V HA 0.417 4.663 4.120 0.211 0.000 0.309 265 V C -0.642 175.378 176.094 -0.122 0.000 1.114 265 V CA -0.476 61.785 62.300 -0.066 0.000 0.940 265 V CB 2.616 34.423 31.823 -0.027 0.000 1.021 265 V HN 0.284 nan 8.190 nan 0.000 0.426 266 S N 6.512 122.228 115.700 0.026 0.000 2.452 266 S HA 0.835 5.432 4.470 0.211 0.000 0.284 266 S C -0.667 173.932 174.600 -0.001 0.000 1.171 266 S CA -0.390 57.819 58.200 0.015 0.000 1.064 266 S CB 0.720 63.973 63.200 0.088 0.000 0.967 266 S HN 0.947 nan 8.310 nan 0.000 0.484 267 L N 0.372 121.578 121.223 -0.028 0.000 2.892 267 L HA 0.688 5.154 4.340 0.211 0.000 0.269 267 L C -0.562 176.288 176.870 -0.033 0.000 1.058 267 L CA -0.839 53.991 54.840 -0.016 0.000 0.923 267 L CB 0.867 42.916 42.059 -0.016 0.000 1.518 267 L HN 0.277 nan 8.230 nan 0.000 0.402 268 S N 0.863 116.550 115.700 -0.021 0.000 2.489 268 S HA 0.885 5.481 4.470 0.211 0.000 0.277 268 S C -0.417 174.139 174.600 -0.073 0.000 1.230 268 S CA -0.335 57.843 58.200 -0.036 0.000 1.053 268 S CB 0.058 63.255 63.200 -0.004 0.000 0.955 268 S HN 0.496 nan 8.310 nan 0.000 0.488 269 L N 3.536 124.683 121.223 -0.127 0.000 2.376 269 L HA 0.513 4.980 4.340 0.211 0.000 0.258 269 L C -2.675 174.042 176.870 -0.256 0.000 1.013 269 L CA -2.886 51.828 54.840 -0.210 0.000 0.822 269 L CB 2.121 44.000 42.059 -0.300 0.000 1.388 269 L HN 0.323 nan 8.230 nan 0.000 0.413 270 P HA 0.184 nan 4.420 nan 0.000 0.266 270 P C -1.278 175.841 177.300 -0.302 0.000 1.215 270 P CA 0.090 62.917 63.100 -0.455 0.000 0.763 270 P CB 0.348 31.579 31.700 -0.783 0.000 0.806 271 R N 3.060 123.454 120.500 -0.177 0.000 2.686 271 R HA 0.513 4.980 4.340 0.211 0.000 0.283 271 R C -0.236 176.040 176.300 -0.040 0.000 0.978 271 R CA -1.088 54.943 56.100 -0.115 0.000 0.897 271 R CB 1.834 32.085 30.300 -0.081 0.000 1.192 271 R HN 0.408 nan 8.270 nan 0.000 0.457 272 I N 3.239 123.787 120.570 -0.038 0.000 2.452 272 I HA 0.075 4.372 4.170 0.211 0.000 0.287 272 I C -0.360 175.784 176.117 0.044 0.000 1.079 272 I CA -0.224 61.077 61.300 0.003 0.000 1.387 272 I CB 0.450 38.443 38.000 -0.011 0.000 1.404 272 I HN 0.201 nan 8.210 nan 0.000 0.522 273 L N 6.976 128.262 121.223 0.105 0.000 2.313 273 L HA 0.844 5.310 4.340 0.211 0.000 0.283 273 L C 0.085 176.999 176.870 0.074 0.000 1.013 273 L CA 0.367 55.267 54.840 0.099 0.000 0.816 273 L CB 1.242 43.392 42.059 0.151 0.000 1.236 273 L HN 0.699 nan 8.230 nan 0.000 0.419 274 G N 2.104 110.927 108.800 0.039 0.000 2.947 274 G HA2 0.520 4.607 3.960 0.211 0.000 0.293 274 G HA3 0.520 4.607 3.960 0.211 0.000 0.293 274 G C 0.208 175.117 174.900 0.016 0.000 1.243 274 G CA 0.037 45.154 45.100 0.029 0.000 0.802 274 G HN 0.725 nan 8.290 nan 0.000 0.560 275 A N -0.861 121.968 122.820 0.015 0.000 1.933 275 A HA 0.220 4.666 4.320 0.211 0.000 0.218 275 A C 2.190 179.781 177.584 0.012 0.000 1.175 275 A CA 2.507 54.551 52.037 0.011 0.000 0.628 275 A CB -0.737 18.270 19.000 0.012 0.000 0.814 275 A HN 1.505 nan 8.150 nan 0.000 0.444 276 G N -2.263 106.547 108.800 0.016 0.000 3.284 276 G HA2 0.470 4.557 3.960 0.211 0.000 0.236 276 G HA3 0.470 4.557 3.960 0.211 0.000 0.236 276 G C 0.899 175.812 174.900 0.021 0.000 1.158 276 G CA 0.651 45.762 45.100 0.019 0.000 0.774 276 G HN 1.543 nan 8.290 nan 0.000 0.545 277 G N -0.525 108.284 108.800 0.016 0.000 2.601 277 G HA2 -0.176 3.911 3.960 0.211 0.000 0.224 277 G HA3 -0.176 3.911 3.960 0.211 0.000 0.224 277 G C -0.140 174.771 174.900 0.018 0.000 1.171 277 G CA -0.263 44.846 45.100 0.015 0.000 1.009 277 G HN 0.720 nan 8.290 nan 0.000 0.589 278 V N 2.220 122.145 119.914 0.019 0.000 2.450 278 V HA 0.434 4.681 4.120 0.211 0.000 0.281 278 V C 1.656 177.759 176.094 0.016 0.000 1.019 278 V CA 1.313 63.620 62.300 0.013 0.000 1.062 278 V CB 0.649 32.473 31.823 0.002 0.000 0.979 278 V HN 1.741 nan 8.190 nan 0.000 0.477 279 A N 4.063 126.891 122.820 0.014 0.000 2.147 279 A HA 0.616 5.063 4.320 0.211 0.000 0.211 279 A C 1.060 178.649 177.584 0.009 0.000 1.160 279 A CA 0.782 52.828 52.037 0.014 0.000 0.781 279 A CB 0.104 19.113 19.000 0.015 0.000 0.842 279 A HN 1.237 nan 8.150 nan 0.000 0.475 280 G N -2.100 106.697 108.800 -0.005 0.000 2.473 280 G HA2 0.447 4.533 3.960 0.211 0.000 0.298 280 G HA3 0.447 4.533 3.960 0.211 0.000 0.298 280 G C -1.092 173.773 174.900 -0.058 0.000 1.575 280 G CA -0.279 44.814 45.100 -0.012 0.000 0.846 280 G HN 0.053 nan 8.290 nan 0.000 0.585 281 T N 0.761 115.265 114.554 -0.083 0.000 2.794 281 T HA 0.605 5.082 4.350 0.211 0.000 0.280 281 T C 0.168 174.657 174.700 -0.353 0.000 0.987 281 T CA -0.433 61.519 62.100 -0.248 0.000 0.993 281 T CB 1.731 70.408 68.868 -0.319 0.000 0.939 281 T HN 0.561 nan 8.240 nan 0.000 0.449 282 V N 3.592 123.249 119.914 -0.429 0.000 2.472 282 V HA 0.370 4.616 4.120 0.211 0.000 0.290 282 V C -1.045 174.713 176.094 -0.559 0.000 1.037 282 V CA -0.851 61.243 62.300 -0.342 0.000 0.908 282 V CB 0.703 32.385 31.823 -0.235 0.000 0.985 282 V HN 0.816 nan 8.190 nan 0.000 0.454 283 Y N 4.186 124.444 120.300 -0.071 0.000 2.721 283 Y HA 0.490 5.166 4.550 0.210 0.000 0.328 283 Y C -1.838 174.037 175.900 -0.041 0.000 1.003 283 Y CA -2.610 55.455 58.100 -0.059 0.000 1.275 283 Y CB 0.123 38.556 38.460 -0.046 0.000 1.097 283 Y HN 0.537 nan 8.280 nan 0.000 0.514 284 P HA -0.004 nan 4.420 nan 0.000 0.269 284 P C 0.023 177.369 177.300 0.077 0.000 1.217 284 P CA -0.273 62.852 63.100 0.042 0.000 0.783 284 P CB 0.790 32.511 31.700 0.035 0.000 0.898 285 S N 1.488 117.234 115.700 0.077 0.000 2.516 285 S HA 0.273 4.870 4.470 0.211 0.000 0.282 285 S C -0.436 174.213 174.600 0.082 0.000 1.286 285 S CA -0.337 57.906 58.200 0.073 0.000 1.066 285 S CB -0.819 62.420 63.200 0.066 0.000 0.884 285 S HN 0.251 nan 8.310 nan 0.000 0.491 286 L N 4.045 125.312 121.223 0.074 0.000 2.354 286 L HA 0.528 4.994 4.340 0.211 0.000 0.264 286 L C 0.476 177.389 176.870 0.070 0.000 1.008 286 L CA -1.004 53.884 54.840 0.080 0.000 0.819 286 L CB 2.299 44.403 42.059 0.074 0.000 1.339 286 L HN 0.770 nan 8.230 nan 0.000 0.420 287 S N 0.460 116.208 115.700 0.079 0.000 2.600 287 S HA 0.297 4.894 4.470 0.211 0.000 0.265 287 S C -2.007 172.624 174.600 0.052 0.000 1.325 287 S CA -0.933 57.306 58.200 0.065 0.000 1.002 287 S CB 0.906 64.150 63.200 0.074 0.000 0.921 287 S HN 0.437 nan 8.310 nan 0.000 0.554 288 P HA -0.117 nan 4.420 nan 0.000 0.216 288 P C 1.389 178.707 177.300 0.031 0.000 1.153 288 P CA 1.337 64.454 63.100 0.029 0.000 0.858 288 P CB 0.036 31.748 31.700 0.021 0.000 0.789 289 E N -0.179 120.042 120.200 0.035 0.000 2.106 289 E HA -0.205 4.272 4.350 0.211 0.000 0.192 289 E C 1.780 178.408 176.600 0.047 0.000 0.984 289 E CA 1.024 57.444 56.400 0.035 0.000 0.806 289 E CB -0.142 29.577 29.700 0.032 0.000 0.750 289 E HN 0.297 nan 8.360 nan 0.000 0.458 290 E N 0.020 120.259 120.200 0.066 0.000 2.107 290 E HA -0.154 4.322 4.350 0.211 0.000 0.191 290 E C 2.178 178.811 176.600 0.055 0.000 0.982 290 E CA 0.524 56.969 56.400 0.076 0.000 0.809 290 E CB -0.029 29.734 29.700 0.104 0.000 0.756 290 E HN 0.099 nan 8.360 nan 0.000 0.459 291 R N 0.729 121.258 120.500 0.047 0.000 2.073 291 R HA -0.126 4.341 4.340 0.211 0.000 0.234 291 R C 2.280 178.596 176.300 0.027 0.000 1.134 291 R CA 1.302 57.424 56.100 0.037 0.000 0.952 291 R CB -0.205 30.113 30.300 0.031 0.000 0.850 291 R HN 0.148 nan 8.270 nan 0.000 0.433 292 A N 0.605 123.439 122.820 0.024 0.000 1.940 292 A HA -0.150 4.297 4.320 0.211 0.000 0.219 292 A C 2.307 179.901 177.584 0.016 0.000 1.176 292 A CA 1.820 53.867 52.037 0.016 0.000 0.631 292 A CB -0.724 18.284 19.000 0.014 0.000 0.814 292 A HN 0.544 nan 8.150 nan 0.000 0.446 293 A N -0.788 122.045 122.820 0.022 0.000 1.898 293 A HA 0.042 4.489 4.320 0.211 0.000 0.216 293 A C 2.099 179.694 177.584 0.017 0.000 1.181 293 A CA 1.606 53.655 52.037 0.020 0.000 0.620 293 A CB -0.542 18.475 19.000 0.028 0.000 0.819 293 A HN 0.617 nan 8.150 nan 0.000 0.442 294 L N 0.034 121.271 121.223 0.022 0.000 2.046 294 L HA -0.099 4.368 4.340 0.211 0.000 0.208 294 L C 2.425 179.303 176.870 0.013 0.000 1.077 294 L CA 2.310 57.162 54.840 0.019 0.000 0.747 294 L CB -0.675 41.401 42.059 0.028 0.000 0.896 294 L HN 0.489 nan 8.230 nan 0.000 0.432 295 R N -0.698 119.810 120.500 0.012 0.000 2.083 295 R HA -0.190 4.277 4.340 0.211 0.000 0.237 295 R C 2.475 178.777 176.300 0.004 0.000 1.137 295 R CA 1.786 57.890 56.100 0.006 0.000 0.951 295 R CB -0.216 30.086 30.300 0.004 0.000 0.851 295 R HN 0.323 nan 8.270 nan 0.000 0.434 296 R N -0.406 120.097 120.500 0.005 0.000 2.081 296 R HA -0.103 4.364 4.340 0.211 0.000 0.235 296 R C 2.570 178.872 176.300 0.005 0.000 1.131 296 R CA 1.643 57.745 56.100 0.004 0.000 0.960 296 R CB -0.326 29.976 30.300 0.003 0.000 0.856 296 R HN 0.207 nan 8.270 nan 0.000 0.436 297 S N 0.207 115.910 115.700 0.005 0.000 2.356 297 S HA -0.143 4.453 4.470 0.211 0.000 0.223 297 S C 2.025 176.629 174.600 0.008 0.000 1.032 297 S CA 1.290 59.493 58.200 0.006 0.000 1.005 297 S CB -0.125 63.078 63.200 0.005 0.000 0.867 297 S HN 0.451 nan 8.310 nan 0.000 0.449 298 A N 1.013 123.836 122.820 0.006 0.000 1.902 298 A HA -0.109 4.338 4.320 0.211 0.000 0.217 298 A C 1.975 179.564 177.584 0.009 0.000 1.181 298 A CA 1.731 53.770 52.037 0.004 0.000 0.623 298 A CB -0.759 18.239 19.000 -0.003 0.000 0.818 298 A HN 0.710 nan 8.150 nan 0.000 0.443 299 E N -0.283 119.921 120.200 0.006 0.000 2.077 299 E HA -0.162 4.315 4.350 0.211 0.000 0.193 299 E C 1.892 178.503 176.600 0.018 0.000 0.989 299 E CA 1.248 57.652 56.400 0.007 0.000 0.800 299 E CB -0.310 29.390 29.700 0.001 0.000 0.746 299 E HN 0.703 nan 8.360 nan 0.000 0.452 300 I N 0.945 121.525 120.570 0.017 0.000 2.208 300 I HA -0.306 3.991 4.170 0.211 0.000 0.245 300 I C 2.367 178.506 176.117 0.035 0.000 1.097 300 I CA 1.096 62.409 61.300 0.023 0.000 1.363 300 I CB -0.254 37.754 38.000 0.013 0.000 1.051 300 I HN 0.138 nan 8.210 nan 0.000 0.413 301 L N 0.157 121.400 121.223 0.034 0.000 2.005 301 L HA -0.193 4.274 4.340 0.211 0.000 0.207 301 L C 2.709 179.622 176.870 0.072 0.000 1.072 301 L CA 1.109 55.976 54.840 0.045 0.000 0.744 301 L CB -0.656 41.424 42.059 0.035 0.000 0.895 301 L HN 0.155 nan 8.230 nan 0.000 0.433 302 K N 0.731 121.172 120.400 0.068 0.000 2.059 302 K HA -0.251 4.196 4.320 0.211 0.000 0.212 302 K C 1.912 178.594 176.600 0.137 0.000 1.050 302 K CA 1.912 58.255 56.287 0.095 0.000 0.927 302 K CB -0.182 32.349 32.500 0.051 0.000 0.714 302 K HN 0.415 nan 8.250 nan 0.000 0.447 303 E N -0.501 119.763 120.200 0.107 0.000 2.072 303 E HA -0.131 4.345 4.350 0.211 0.000 0.191 303 E C 1.937 178.647 176.600 0.185 0.000 0.985 303 E CA 0.999 57.489 56.400 0.150 0.000 0.801 303 E CB -0.103 29.652 29.700 0.092 0.000 0.750 303 E HN 0.370 nan 8.360 nan 0.000 0.452 304 A N 1.376 124.270 122.820 0.123 0.000 1.933 304 A HA -0.093 4.354 4.320 0.211 0.000 0.218 304 A C 2.329 179.985 177.584 0.120 0.000 1.175 304 A CA 1.596 53.692 52.037 0.099 0.000 0.628 304 A CB -0.514 18.522 19.000 0.060 0.000 0.814 304 A HN 0.292 nan 8.150 nan 0.000 0.444 305 A N -0.882 122.031 122.820 0.155 0.000 1.855 305 A HA 0.010 4.456 4.320 0.211 0.000 0.215 305 A C 2.031 179.768 177.584 0.256 0.000 1.191 305 A CA 1.508 53.663 52.037 0.196 0.000 0.613 305 A CB -0.860 18.269 19.000 0.214 0.000 0.829 305 A HN 0.735 nan 8.150 nan 0.000 0.442 306 F N 1.405 121.429 119.950 0.124 0.000 2.115 306 F HA -0.210 4.443 4.527 0.211 0.000 0.300 306 F C 2.401 178.249 175.800 0.080 0.000 1.092 306 F CA 1.417 59.476 58.000 0.099 0.000 1.245 306 F CB -0.452 38.590 39.000 0.070 0.000 0.995 306 F HN 0.236 nan 8.300 nan 0.000 0.481 307 A N 0.026 122.850 122.820 0.006 0.000 1.972 307 A HA -0.141 4.306 4.320 0.211 0.000 0.219 307 A C 2.056 179.584 177.584 -0.093 0.000 1.169 307 A CA 1.586 53.565 52.037 -0.098 0.000 0.635 307 A CB -1.107 17.917 19.000 0.041 0.000 0.810 307 A HN 0.492 nan 8.150 nan 0.000 0.446 308 L N -1.308 119.927 121.223 0.021 0.000 2.217 308 L HA 0.220 4.687 4.340 0.211 0.000 0.211 308 L C 1.484 178.398 176.870 0.074 0.000 1.107 308 L CA 1.913 56.812 54.840 0.099 0.000 0.783 308 L CB -0.201 41.986 42.059 0.213 0.000 0.919 308 L HN 0.738 nan 8.230 nan 0.000 0.442 309 G N -2.915 105.854 108.800 -0.051 0.000 2.147 309 G HA2 -0.184 3.902 3.960 0.211 0.000 0.128 309 G HA3 -0.184 3.902 3.960 0.211 0.000 0.128 309 G C -0.011 174.622 174.900 -0.445 0.000 1.026 309 G CA -0.094 44.838 45.100 -0.281 0.000 0.693 309 G HN 0.213 nan 8.290 nan 0.000 0.499 310 F N 0.000 119.937 119.950 -0.021 0.000 2.286 310 F HA 0.000 4.654 4.527 0.211 0.000 0.279 310 F CA 0.000 58.032 58.000 0.054 0.000 1.383 310 F CB 0.000 39.034 39.000 0.056 0.000 1.145 310 F HN 0.000 nan 8.300 nan 0.000 0.574