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 3ic8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SELILHHYPT SLFAEKARLX LGFKGVNWRS VTIPSIXPKP DLTALTGGYR DATA SEQUENCE KTPVLQIGAD IYCDTALXAR RLEQEKASPA FYPQGQEFAV AGLAAWADSV DATA SEQUENCE LFLHAVSLVF QPESXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPVEQ DATA SEQUENCE VKHQWPTFXS RLESQLSHGG DFLFGAPSIA DFSVAHTLWF LKQTPVTAPF DATA SEQUENCE VDDYPSVSVW LDRVLGFGHG SLSDLSSAAA IEIASNATPA PLPDETFIDP DATA SEQUENCE NGFKAGDKVA IAAVDYGVEA VEGELXFTGR EELILRREDN RAGVVHVHFP DATA SEQUENCE RLGFRVEKR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 E N 1.545 121.757 120.200 0.020 0.000 2.390 3 E HA 0.330 4.683 4.350 0.006 0.000 0.261 3 E C -1.047 175.578 176.600 0.041 0.000 1.076 3 E CA -0.310 56.107 56.400 0.028 0.000 0.905 3 E CB 0.507 30.225 29.700 0.029 0.000 0.984 3 E HN 0.141 nan 8.360 nan 0.000 0.427 4 L N 3.101 124.357 121.223 0.055 0.000 2.367 4 L HA 0.244 4.587 4.340 0.006 0.000 0.275 4 L C -0.245 176.693 176.870 0.114 0.000 1.129 4 L CA 0.579 55.456 54.840 0.062 0.000 0.839 4 L CB 0.251 42.346 42.059 0.060 0.000 1.133 4 L HN 0.411 nan 8.230 nan 0.000 0.453 5 I N 4.650 125.278 120.570 0.097 0.000 2.436 5 I HA 0.311 4.485 4.170 0.006 0.000 0.289 5 I C -0.803 175.377 176.117 0.104 0.000 1.010 5 I CA -0.794 60.568 61.300 0.104 0.000 1.098 5 I CB 2.003 40.045 38.000 0.069 0.000 1.266 5 I HN 0.303 nan 8.210 nan 0.000 0.434 6 L N 6.846 128.149 121.223 0.133 0.000 2.296 6 L HA 0.427 4.770 4.340 0.006 0.000 0.286 6 L C -0.564 176.390 176.870 0.139 0.000 1.023 6 L CA -0.075 54.810 54.840 0.075 0.000 0.812 6 L CB 0.639 42.588 42.059 -0.184 0.000 1.223 6 L HN 0.451 nan 8.230 nan 0.000 0.421 7 H N 5.888 125.080 119.070 0.203 0.000 2.556 7 H HA 0.471 5.030 4.556 0.006 0.000 0.310 7 H C -0.794 174.727 175.328 0.322 0.000 1.057 7 H CA -0.354 55.845 56.048 0.252 0.000 1.264 7 H CB 0.522 30.383 29.762 0.164 0.000 1.404 7 H HN 0.702 nan 8.280 nan 0.000 0.462 8 H N 1.802 120.997 119.070 0.209 0.000 2.948 8 H HA 0.120 4.679 4.556 0.005 0.000 0.315 8 H C -2.018 173.453 175.328 0.238 0.000 1.360 8 H CA -0.978 55.189 56.048 0.199 0.000 1.125 8 H CB 1.017 30.864 29.762 0.141 0.000 1.844 8 H HN 0.455 nan 8.280 nan 0.000 0.529 9 Y N 2.120 122.423 120.300 0.006 0.000 2.342 9 Y HA 0.328 4.881 4.550 0.005 0.000 0.338 9 Y C -1.957 173.904 175.900 -0.065 0.000 0.965 9 Y CA -2.541 55.516 58.100 -0.072 0.000 1.159 9 Y CB 1.646 40.134 38.460 0.046 0.000 1.157 9 Y HN 0.353 nan 8.280 nan 0.000 0.486 10 P HA -0.133 nan 4.420 nan 0.000 0.218 10 P C 1.069 178.364 177.300 -0.007 0.000 1.149 10 P CA 1.960 64.937 63.100 -0.206 0.000 0.817 10 P CB 0.270 31.812 31.700 -0.264 0.000 0.785 11 T N -5.431 109.060 114.554 -0.106 0.000 3.107 11 T HA 0.133 4.487 4.350 0.006 0.000 0.249 11 T C 0.829 175.689 174.700 0.267 0.000 1.096 11 T CA -0.255 61.897 62.100 0.086 0.000 1.012 11 T CB -0.559 68.334 68.868 0.040 0.000 0.977 11 T HN -0.075 nan 8.240 nan 0.000 0.527 12 S N 0.914 116.840 115.700 0.377 0.000 2.505 12 S HA 0.359 4.832 4.470 0.006 0.000 0.276 12 S C 1.195 176.045 174.600 0.417 0.000 1.274 12 S CA -0.762 57.723 58.200 0.474 0.000 1.053 12 S CB 0.074 63.602 63.200 0.548 0.000 0.919 12 S HN 0.437 nan 8.310 nan 0.000 0.490 13 L N 4.701 126.151 121.223 0.377 0.000 2.131 13 L HA -0.057 4.286 4.340 0.006 0.000 0.210 13 L C 1.640 178.671 176.870 0.268 0.000 1.092 13 L CA 1.291 56.244 54.840 0.188 0.000 0.759 13 L CB -0.475 41.442 42.059 -0.237 0.000 0.903 13 L HN 0.684 nan 8.230 nan 0.000 0.435 14 F N -0.116 120.131 119.950 0.495 0.000 2.365 14 F HA -0.118 4.413 4.527 0.006 0.000 0.300 14 F C 2.324 178.394 175.800 0.450 0.000 1.090 14 F CA 0.906 59.284 58.000 0.631 0.000 1.408 14 F CB -0.333 38.961 39.000 0.490 0.000 1.060 14 F HN 0.009 nan 8.300 nan 0.000 0.534 15 A N -0.974 122.113 122.820 0.445 0.000 2.345 15 A HA 0.082 4.405 4.320 0.006 0.000 0.225 15 A C 1.771 179.377 177.584 0.037 0.000 1.243 15 A CA 0.251 52.429 52.037 0.235 0.000 0.875 15 A CB -0.452 18.727 19.000 0.299 0.000 0.929 15 A HN 0.243 nan 8.150 nan 0.000 0.502 16 E N 1.252 121.472 120.200 0.035 0.000 2.106 16 E HA -0.202 4.151 4.350 0.006 0.000 0.192 16 E C 1.867 178.242 176.600 -0.374 0.000 0.984 16 E CA 1.756 58.055 56.400 -0.168 0.000 0.806 16 E CB -0.180 29.446 29.700 -0.123 0.000 0.750 16 E HN 0.617 nan 8.360 nan 0.000 0.458 17 K N -0.180 119.852 120.400 -0.614 0.000 2.057 17 K HA -0.124 4.199 4.320 0.006 0.000 0.207 17 K C 2.015 178.377 176.600 -0.397 0.000 1.049 17 K CA 1.481 57.447 56.287 -0.535 0.000 0.931 17 K CB -0.342 31.758 32.500 -0.665 0.000 0.714 17 K HN 0.150 nan 8.250 nan 0.000 0.440 18 A N 1.020 123.622 122.820 -0.364 0.000 1.933 18 A HA -0.133 4.190 4.320 0.006 0.000 0.218 18 A C 2.146 179.435 177.584 -0.492 0.000 1.175 18 A CA 1.569 53.377 52.037 -0.382 0.000 0.628 18 A CB -0.487 18.323 19.000 -0.316 0.000 0.814 18 A HN 0.353 nan 8.150 nan 0.000 0.444 19 R N -0.704 119.482 120.500 -0.524 0.000 2.081 19 R HA 0.062 4.405 4.340 0.006 0.000 0.235 19 R C 0.683 176.739 176.300 -0.408 0.000 1.131 19 R CA 0.575 56.298 56.100 -0.629 0.000 0.960 19 R CB -0.505 29.280 30.300 -0.859 0.000 0.856 19 R HN 0.512 nan 8.270 nan 0.000 0.436 23 G N 0.323 109.120 108.800 -0.004 0.000 2.418 23 G HA2 -0.296 3.668 3.960 0.006 0.000 0.217 23 G HA3 -0.296 3.668 3.960 0.006 0.000 0.217 23 G C 1.249 176.227 174.900 0.130 0.000 1.158 23 G CA 1.149 46.329 45.100 0.135 0.000 0.771 23 G HN 0.248 nan 8.290 nan 0.000 0.545 24 F N 1.606 121.464 119.950 -0.154 0.000 2.134 24 F HA 0.058 4.588 4.527 0.005 0.000 0.299 24 F C 2.402 178.031 175.800 -0.286 0.000 1.097 24 F CA 1.409 59.218 58.000 -0.319 0.000 1.264 24 F CB 0.139 38.777 39.000 -0.603 0.000 1.001 24 F HN -0.077 nan 8.300 nan 0.000 0.479 25 K N 0.734 120.949 120.400 -0.308 0.000 2.362 25 K HA 0.077 4.400 4.320 0.006 0.000 0.200 25 K C 1.465 177.938 176.600 -0.211 0.000 1.046 25 K CA 0.874 56.951 56.287 -0.349 0.000 0.952 25 K CB -1.209 31.142 32.500 -0.249 0.000 0.753 25 K HN 0.437 nan 8.250 nan 0.000 0.466 26 G N 1.887 110.626 108.800 -0.102 0.000 2.323 26 G HA2 -0.242 3.722 3.960 0.006 0.000 0.292 26 G HA3 -0.242 3.722 3.960 0.006 0.000 0.292 26 G C 0.212 175.109 174.900 -0.005 0.000 1.040 26 G CA 0.559 45.641 45.100 -0.031 0.000 0.942 26 G HN 0.183 nan 8.290 nan 0.000 0.506 27 V N -3.044 116.890 119.914 0.033 0.000 2.850 27 V HA 0.676 4.799 4.120 0.006 0.000 0.315 27 V C 0.344 176.543 176.094 0.175 0.000 1.064 27 V CA -1.781 60.555 62.300 0.060 0.000 0.979 27 V CB 1.906 33.744 31.823 0.025 0.000 1.039 27 V HN 0.251 nan 8.190 nan 0.000 0.452 28 N N 2.858 121.638 118.700 0.134 0.000 2.430 28 N HA 0.495 5.239 4.740 0.006 0.000 0.292 28 N C -1.254 174.374 175.510 0.196 0.000 1.051 28 N CA -0.378 52.741 53.050 0.115 0.000 0.917 28 N CB 1.766 40.263 38.487 0.017 0.000 1.164 28 N HN 0.923 nan 8.380 nan 0.000 0.484 29 W N 1.225 122.501 121.300 -0.040 0.000 3.029 29 W HA 0.516 5.179 4.660 0.005 0.000 0.339 29 W C -0.921 175.574 176.519 -0.040 0.000 1.198 29 W CA -0.772 56.544 57.345 -0.049 0.000 1.148 29 W CB 0.487 29.905 29.460 -0.069 0.000 1.451 29 W HN 0.134 nan 8.180 nan 0.000 0.564 30 R N 1.584 122.160 120.500 0.126 0.000 2.368 30 R HA 0.440 4.783 4.340 0.006 0.000 0.302 30 R C -0.382 175.975 176.300 0.094 0.000 1.002 30 R CA -0.893 55.200 56.100 -0.012 0.000 0.929 30 R CB 1.730 32.035 30.300 0.008 0.000 1.073 30 R HN 0.477 nan 8.270 nan 0.000 0.464 31 S N 1.603 117.279 115.700 -0.041 0.000 2.433 31 S HA 0.397 4.871 4.470 0.006 0.000 0.310 31 S C -0.591 174.062 174.600 0.087 0.000 1.097 31 S CA -0.610 57.683 58.200 0.155 0.000 1.103 31 S CB 0.631 63.873 63.200 0.069 0.000 0.992 31 S HN 0.263 nan 8.310 nan 0.000 0.469 32 V N 5.510 125.476 119.914 0.087 0.000 2.370 32 V HA 0.378 4.502 4.120 0.006 0.000 0.283 32 V C 0.244 176.362 176.094 0.039 0.000 1.023 32 V CA -0.634 61.652 62.300 -0.024 0.000 0.857 32 V CB 1.659 33.321 31.823 -0.270 0.000 0.985 32 V HN 0.895 nan 8.190 nan 0.000 0.443 33 T N 7.035 121.586 114.554 -0.005 0.000 2.727 33 T HA 0.467 4.820 4.350 0.006 0.000 0.298 33 T C 0.253 174.985 174.700 0.053 0.000 0.942 33 T CA -0.031 62.039 62.100 -0.050 0.000 0.997 33 T CB 0.072 68.886 68.868 -0.090 0.000 0.917 33 T HN 0.602 nan 8.240 nan 0.000 0.487 34 I N 2.246 122.888 120.570 0.119 0.000 3.021 34 I HA 0.598 4.772 4.170 0.006 0.000 0.303 34 I C -2.308 173.932 176.117 0.205 0.000 1.044 34 I CA -2.668 58.735 61.300 0.173 0.000 1.266 34 I CB 0.359 38.477 38.000 0.196 0.000 1.447 34 I HN 0.258 nan 8.210 nan 0.000 0.593 35 P HA 0.180 nan 4.420 nan 0.000 0.284 35 P C 0.170 177.491 177.300 0.035 0.000 1.253 35 P CA -0.510 62.662 63.100 0.121 0.000 0.800 35 P CB 1.566 33.306 31.700 0.067 0.000 0.961 36 S N 2.092 117.759 115.700 -0.055 0.000 2.383 36 S HA -0.067 4.407 4.470 0.006 0.000 0.227 36 S C 1.223 175.751 174.600 -0.120 0.000 1.026 36 S CA 0.573 58.626 58.200 -0.244 0.000 0.981 36 S CB -0.774 62.217 63.200 -0.348 0.000 0.818 36 S HN 0.307 nan 8.310 nan 0.000 0.472 40 K N 0.674 121.077 120.400 0.005 0.000 2.624 40 K HA 0.318 4.641 4.320 0.006 0.000 0.200 40 K C -2.028 174.586 176.600 0.023 0.000 1.036 40 K CA -1.374 54.923 56.287 0.018 0.000 1.029 40 K CB 1.992 34.504 32.500 0.018 0.000 1.317 40 K HN 0.226 nan 8.250 nan 0.000 0.555 41 P HA -0.163 nan 4.420 nan 0.000 0.216 41 P C 0.217 177.535 177.300 0.030 0.000 1.153 41 P CA 1.251 64.366 63.100 0.025 0.000 0.848 41 P CB 0.365 32.079 31.700 0.024 0.000 0.787 42 D N -0.236 120.189 120.400 0.041 0.000 2.144 42 D HA -0.108 4.536 4.640 0.006 0.000 0.199 42 D C 2.047 178.371 176.300 0.040 0.000 0.984 42 D CA 0.544 54.575 54.000 0.052 0.000 0.834 42 D CB -0.874 39.972 40.800 0.076 0.000 0.955 42 D HN 0.075 nan 8.370 nan 0.000 0.465 43 L N 1.009 122.251 121.223 0.032 0.000 2.005 43 L HA -0.132 4.211 4.340 0.006 0.000 0.207 43 L C 2.121 178.981 176.870 -0.018 0.000 1.072 43 L CA 2.003 56.833 54.840 -0.016 0.000 0.744 43 L CB -0.962 41.104 42.059 0.011 0.000 0.895 43 L HN 0.188 nan 8.230 nan 0.000 0.433 44 T N -2.869 111.692 114.554 0.011 0.000 3.007 44 T HA -0.014 4.339 4.350 0.006 0.000 0.270 44 T C 1.859 176.572 174.700 0.022 0.000 1.107 44 T CA 0.751 62.866 62.100 0.025 0.000 1.118 44 T CB -0.362 68.524 68.868 0.030 0.000 0.889 44 T HN 0.362 nan 8.240 nan 0.000 0.506 45 A N 1.728 124.558 122.820 0.016 0.000 1.933 45 A HA 0.144 4.467 4.320 0.006 0.000 0.218 45 A C 2.297 179.887 177.584 0.010 0.000 1.175 45 A CA 1.307 53.354 52.037 0.017 0.000 0.628 45 A CB -0.667 18.346 19.000 0.022 0.000 0.814 45 A HN 0.580 nan 8.150 nan 0.000 0.444 46 L N -0.827 120.390 121.223 -0.009 0.000 2.130 46 L HA -0.053 4.291 4.340 0.006 0.000 0.200 46 L C 2.908 179.768 176.870 -0.018 0.000 1.075 46 L CA 1.540 56.367 54.840 -0.023 0.000 0.768 46 L CB -1.157 40.861 42.059 -0.068 0.000 0.933 46 L HN 0.518 nan 8.230 nan 0.000 0.451 47 T N -2.424 112.126 114.554 -0.006 0.000 2.867 47 T HA 0.005 4.358 4.350 0.006 0.000 0.268 47 T C 1.587 176.337 174.700 0.083 0.000 1.057 47 T CA 0.880 63.005 62.100 0.041 0.000 1.136 47 T CB -0.333 68.608 68.868 0.122 0.000 0.874 47 T HN 0.546 nan 8.240 nan 0.000 0.466 48 G N 0.415 109.257 108.800 0.070 0.000 2.136 48 G HA2 0.174 4.138 3.960 0.006 0.000 0.242 48 G HA3 0.174 4.138 3.960 0.006 0.000 0.242 48 G C 1.074 176.035 174.900 0.101 0.000 0.989 48 G CA 0.428 45.576 45.100 0.081 0.000 0.682 48 G HN 1.803 nan 8.290 nan 0.000 0.522 49 G N -1.867 106.997 108.800 0.106 0.000 2.201 49 G HA2 -0.087 3.876 3.960 0.006 0.000 0.212 49 G HA3 -0.087 3.876 3.960 0.006 0.000 0.212 49 G C 0.356 175.343 174.900 0.145 0.000 0.994 49 G CA 0.416 45.576 45.100 0.100 0.000 0.644 49 G HN 1.902 nan 8.290 nan 0.000 0.508 50 Y N 2.177 122.536 120.300 0.097 0.000 2.544 50 Y HA 0.543 5.095 4.550 0.004 0.000 0.330 50 Y C 1.405 177.353 175.900 0.080 0.000 1.136 50 Y CA 0.235 58.413 58.100 0.130 0.000 1.417 50 Y CB 0.465 39.064 38.460 0.232 0.000 1.229 50 Y HN 0.122 nan 8.280 nan 0.000 0.532 51 R N 4.243 124.516 120.500 -0.379 0.000 2.596 51 R HA 0.127 4.471 4.340 0.006 0.000 0.369 51 R C -0.276 175.826 176.300 -0.330 0.000 1.042 51 R CA -0.361 55.588 56.100 -0.251 0.000 1.120 51 R CB 0.525 30.745 30.300 -0.134 0.000 1.353 51 R HN 0.394 nan 8.270 nan 0.000 0.564 52 K N 2.449 122.447 120.400 -0.669 0.000 2.227 52 K HA 0.152 4.476 4.320 0.006 0.000 0.280 52 K C -0.416 176.183 176.600 -0.002 0.000 1.041 52 K CA 0.248 56.348 56.287 -0.312 0.000 0.905 52 K CB 1.258 33.572 32.500 -0.311 0.000 1.068 52 K HN 0.029 nan 8.250 nan 0.000 0.470 53 T N 1.368 115.960 114.554 0.064 0.000 2.930 53 T HA 0.582 4.936 4.350 0.006 0.000 0.290 53 T C -2.619 172.176 174.700 0.157 0.000 1.052 53 T CA -2.007 60.181 62.100 0.146 0.000 1.017 53 T CB 1.587 70.551 68.868 0.161 0.000 1.137 53 T HN 0.290 nan 8.240 nan 0.000 0.511 54 P HA 0.558 nan 4.420 nan 0.000 0.274 54 P C -1.193 176.190 177.300 0.138 0.000 1.231 54 P CA -0.615 62.576 63.100 0.151 0.000 0.790 54 P CB 0.678 32.414 31.700 0.059 0.000 0.951 55 V N 2.874 122.887 119.914 0.165 0.000 2.735 55 V HA 0.332 4.455 4.120 0.006 0.000 0.310 55 V C -0.392 175.799 176.094 0.161 0.000 1.061 55 V CA -0.821 61.569 62.300 0.151 0.000 0.913 55 V CB 2.152 34.057 31.823 0.137 0.000 1.005 55 V HN 0.433 nan 8.190 nan 0.000 0.428 56 L N 4.603 125.896 121.223 0.116 0.000 2.287 56 L HA 0.579 4.922 4.340 0.006 0.000 0.287 56 L C -0.360 176.628 176.870 0.197 0.000 1.022 56 L CA -0.183 54.721 54.840 0.107 0.000 0.814 56 L CB 1.479 43.523 42.059 -0.025 0.000 1.217 56 L HN 0.818 nan 8.230 nan 0.000 0.420 57 Q N 5.523 125.453 119.800 0.217 0.000 2.322 57 Q HA 0.533 4.876 4.340 0.006 0.000 0.265 57 Q C -1.583 174.507 176.000 0.150 0.000 0.985 57 Q CA -0.604 55.326 55.803 0.211 0.000 0.849 57 Q CB 1.918 30.830 28.738 0.290 0.000 1.274 57 Q HN 0.693 nan 8.270 nan 0.000 0.449 58 I N 4.894 125.555 120.570 0.152 0.000 2.448 58 I HA 0.399 4.573 4.170 0.006 0.000 0.281 58 I C 0.757 176.926 176.117 0.086 0.000 1.027 58 I CA -0.223 61.136 61.300 0.098 0.000 1.111 58 I CB 1.317 39.361 38.000 0.072 0.000 1.236 58 I HN 1.045 nan 8.210 nan 0.000 0.452 59 G N 5.049 113.887 108.800 0.063 0.000 2.596 59 G HA2 -0.352 3.611 3.960 0.006 0.000 0.304 59 G HA3 -0.352 3.611 3.960 0.006 0.000 0.304 59 G C 0.704 175.627 174.900 0.039 0.000 1.189 59 G CA 0.457 45.582 45.100 0.042 0.000 0.986 59 G HN 0.894 nan 8.290 nan 0.000 0.548 60 A N 0.299 123.126 122.820 0.013 0.000 2.507 60 A HA 0.509 4.833 4.320 0.006 0.000 0.270 60 A C 0.308 177.895 177.584 0.003 0.000 1.318 60 A CA 0.722 52.755 52.037 -0.006 0.000 0.924 60 A CB 0.084 19.054 19.000 -0.050 0.000 1.061 60 A HN 0.475 nan 8.150 nan 0.000 0.516 61 D N 0.116 120.539 120.400 0.039 0.000 2.308 61 D HA 0.505 5.149 4.640 0.006 0.000 0.242 61 D C -1.197 175.072 176.300 -0.052 0.000 1.059 61 D CA 0.014 54.035 54.000 0.035 0.000 0.830 61 D CB 1.878 42.716 40.800 0.062 0.000 1.161 61 D HN 0.100 nan 8.370 nan 0.000 0.494 62 I N 2.552 123.029 120.570 -0.154 0.000 2.406 62 I HA 0.218 4.391 4.170 0.006 0.000 0.290 62 I C -0.915 174.976 176.117 -0.376 0.000 0.999 62 I CA -0.528 60.683 61.300 -0.148 0.000 1.124 62 I CB 1.092 39.025 38.000 -0.112 0.000 1.289 62 I HN 0.204 nan 8.210 nan 0.000 0.441 63 Y N 4.657 124.853 120.300 -0.174 0.000 2.328 63 Y HA 0.511 5.065 4.550 0.007 0.000 0.336 63 Y C -0.242 175.524 175.900 -0.223 0.000 0.960 63 Y CA -0.602 57.350 58.100 -0.246 0.000 1.134 63 Y CB 1.544 39.853 38.460 -0.251 0.000 1.166 63 Y HN 0.423 nan 8.280 nan 0.000 0.464 64 C N 2.665 121.817 119.300 -0.247 0.000 2.329 64 C HA 0.597 5.061 4.460 0.006 0.000 0.329 64 C C -0.556 174.364 174.990 -0.116 0.000 1.275 64 C CA -0.764 58.095 59.018 -0.264 0.000 1.726 64 C CB 0.107 27.378 27.740 -0.781 0.000 2.291 64 C HN 1.015 nan 8.230 nan 0.000 0.514 65 D N 0.773 121.226 120.400 0.087 0.000 9.738 65 D HA -0.143 4.500 4.640 0.006 0.000 0.279 65 D C 0.982 177.317 176.300 0.059 0.000 2.740 65 D CA 0.766 54.857 54.000 0.151 0.000 2.592 65 D CB 0.108 41.022 40.800 0.191 0.000 1.035 65 D HN 0.788 nan 8.370 nan 0.000 0.752 66 T N 1.180 115.759 114.554 0.041 0.000 2.881 66 T HA -0.029 4.325 4.350 0.006 0.000 0.270 66 T C 1.940 176.594 174.700 -0.076 0.000 1.068 66 T CA 1.665 63.737 62.100 -0.046 0.000 1.131 66 T CB -0.180 68.642 68.868 -0.077 0.000 0.871 66 T HN 0.637 nan 8.240 nan 0.000 0.479 67 A N 1.233 124.038 122.820 -0.025 0.000 1.902 67 A HA 0.279 4.603 4.320 0.006 0.000 0.217 67 A C 1.308 178.879 177.584 -0.023 0.000 1.181 67 A CA 0.682 52.704 52.037 -0.025 0.000 0.623 67 A CB -0.765 18.250 19.000 0.024 0.000 0.818 67 A HN 0.550 nan 8.150 nan 0.000 0.443 71 R N 0.118 120.649 120.500 0.051 0.000 2.092 71 R HA -0.073 4.270 4.340 0.006 0.000 0.231 71 R C 2.209 178.491 176.300 -0.031 0.000 1.119 71 R CA 1.606 57.739 56.100 0.055 0.000 0.970 71 R CB -0.165 30.128 30.300 -0.012 0.000 0.864 71 R HN 0.399 nan 8.270 nan 0.000 0.440 72 R N 1.359 121.770 120.500 -0.149 0.000 2.096 72 R HA -0.037 4.306 4.340 0.006 0.000 0.235 72 R C 1.924 178.099 176.300 -0.207 0.000 1.127 72 R CA 1.389 57.313 56.100 -0.293 0.000 0.968 72 R CB -0.665 29.203 30.300 -0.721 0.000 0.861 72 R HN 0.211 nan 8.270 nan 0.000 0.440 73 L N 0.015 121.163 121.223 -0.124 0.000 2.046 73 L HA -0.128 4.215 4.340 0.006 0.000 0.208 73 L C 2.359 179.220 176.870 -0.015 0.000 1.077 73 L CA 1.813 56.621 54.840 -0.052 0.000 0.747 73 L CB -0.472 41.627 42.059 0.068 0.000 0.896 73 L HN 0.280 nan 8.230 nan 0.000 0.432 74 E N 0.120 120.363 120.200 0.073 0.000 2.110 74 E HA -0.296 4.058 4.350 0.006 0.000 0.193 74 E C 2.178 178.776 176.600 -0.002 0.000 0.988 74 E CA 1.361 57.803 56.400 0.069 0.000 0.804 74 E CB -0.019 29.804 29.700 0.204 0.000 0.745 74 E HN 0.399 nan 8.360 nan 0.000 0.458 75 Q N 0.064 119.849 119.800 -0.026 0.000 2.079 75 Q HA -0.255 4.088 4.340 0.006 0.000 0.200 75 Q C 2.008 177.971 176.000 -0.061 0.000 0.974 75 Q CA 1.807 57.581 55.803 -0.048 0.000 0.840 75 Q CB -0.113 28.586 28.738 -0.065 0.000 0.898 75 Q HN 0.215 nan 8.270 nan 0.000 0.430 76 E N 0.869 121.020 120.200 -0.081 0.000 2.047 76 E HA -0.096 4.258 4.350 0.006 0.000 0.191 76 E C -0.047 176.508 176.600 -0.076 0.000 0.987 76 E CA 1.151 57.503 56.400 -0.080 0.000 0.799 76 E CB 0.244 29.887 29.700 -0.096 0.000 0.752 76 E HN 0.074 nan 8.360 nan 0.000 0.449 77 K N -1.187 119.158 120.400 -0.091 0.000 2.559 77 K HA 0.465 4.788 4.320 0.006 0.000 0.249 77 K C 0.034 176.562 176.600 -0.120 0.000 0.958 77 K CA 0.199 56.422 56.287 -0.107 0.000 0.901 77 K CB 1.325 33.746 32.500 -0.133 0.000 1.124 77 K HN 0.072 nan 8.250 nan 0.000 0.437 78 A N 2.527 125.292 122.820 -0.092 0.000 1.933 78 A HA -0.040 4.284 4.320 0.006 0.000 0.218 78 A C 0.868 178.384 177.584 -0.114 0.000 1.175 78 A CA 1.372 53.362 52.037 -0.078 0.000 0.628 78 A CB -0.086 18.884 19.000 -0.049 0.000 0.814 78 A HN 0.535 nan 8.150 nan 0.000 0.444 79 S N -0.295 115.319 115.700 -0.144 0.000 2.526 79 S HA 0.589 5.063 4.470 0.006 0.000 0.293 79 S C -3.012 171.425 174.600 -0.271 0.000 1.092 79 S CA -1.820 56.273 58.200 -0.179 0.000 0.980 79 S CB 1.564 64.694 63.200 -0.116 0.000 1.048 79 S HN 0.170 nan 8.310 nan 0.000 0.483 80 P HA 0.344 nan 4.420 nan 0.000 0.272 80 P C -1.207 175.868 177.300 -0.375 0.000 1.223 80 P CA -0.418 62.435 63.100 -0.413 0.000 0.784 80 P CB 0.599 31.887 31.700 -0.685 0.000 0.923 81 A N 1.836 124.576 122.820 -0.134 0.000 2.290 81 A HA 0.392 4.715 4.320 0.006 0.000 0.310 81 A C 0.711 178.324 177.584 0.049 0.000 1.202 81 A CA -0.516 51.492 52.037 -0.050 0.000 0.837 81 A CB -0.258 18.752 19.000 0.017 0.000 1.139 81 A HN 0.383 nan 8.150 nan 0.000 0.509 82 F N 0.818 120.792 119.950 0.041 0.000 2.171 82 F HA -0.050 4.481 4.527 0.006 0.000 0.300 82 F C 0.251 175.717 175.800 -0.556 0.000 1.090 82 F CA 1.432 59.252 58.000 -0.301 0.000 1.293 82 F CB -0.399 38.322 39.000 -0.464 0.000 1.013 82 F HN 0.561 nan 8.300 nan 0.000 0.486 83 Y N -0.014 120.372 120.300 0.143 0.000 2.686 83 Y HA 0.400 4.954 4.550 0.005 0.000 0.331 83 Y C -2.347 173.556 175.900 0.005 0.000 0.996 83 Y CA -3.498 54.622 58.100 0.032 0.000 1.293 83 Y CB -0.002 38.471 38.460 0.021 0.000 1.092 83 Y HN -0.199 nan 8.280 nan 0.000 0.524 84 P HA 0.018 nan 4.420 nan 0.000 0.268 84 P C -0.384 176.952 177.300 0.060 0.000 1.205 84 P CA -0.169 62.966 63.100 0.058 0.000 0.771 84 P CB 0.715 32.436 31.700 0.034 0.000 0.858 85 Q N 1.610 121.443 119.800 0.055 0.000 2.300 85 Q HA 0.214 4.557 4.340 0.006 0.000 0.280 85 Q C 1.325 177.354 176.000 0.048 0.000 1.033 85 Q CA 1.258 57.090 55.803 0.049 0.000 0.903 85 Q CB 0.002 28.763 28.738 0.039 0.000 1.195 85 Q HN 0.915 nan 8.270 nan 0.000 0.386 86 G N 2.836 111.665 108.800 0.047 0.000 2.176 86 G HA2 -0.308 3.656 3.960 0.006 0.000 0.253 86 G HA3 -0.308 3.656 3.960 0.006 0.000 0.253 86 G C 0.454 175.391 174.900 0.062 0.000 0.979 86 G CA 0.272 45.402 45.100 0.051 0.000 0.641 86 G HN 0.632 nan 8.290 nan 0.000 0.530 87 Q N -0.700 119.128 119.800 0.047 0.000 2.112 87 Q HA 0.333 4.677 4.340 0.006 0.000 0.222 87 Q C 1.475 177.462 176.000 -0.022 0.000 0.798 87 Q CA 0.113 55.924 55.803 0.013 0.000 1.060 87 Q CB 0.547 29.262 28.738 -0.038 0.000 1.184 87 Q HN 0.522 nan 8.270 nan 0.000 0.475 88 E N 0.479 120.712 120.200 0.055 0.000 2.051 88 E HA -0.181 4.173 4.350 0.006 0.000 0.192 88 E C 1.184 177.843 176.600 0.099 0.000 0.991 88 E CA 1.234 57.685 56.400 0.085 0.000 0.799 88 E CB -0.050 29.686 29.700 0.060 0.000 0.748 88 E HN 0.316 nan 8.360 nan 0.000 0.449 89 F N 1.042 120.987 119.950 -0.008 0.000 2.146 89 F HA -0.122 4.408 4.527 0.006 0.000 0.298 89 F C 2.117 177.929 175.800 0.021 0.000 1.096 89 F CA 1.400 59.404 58.000 0.007 0.000 1.275 89 F CB -0.356 38.651 39.000 0.012 0.000 1.008 89 F HN 0.014 nan 8.300 nan 0.000 0.480 90 A N -0.200 122.665 122.820 0.076 0.000 1.902 90 A HA -0.115 4.208 4.320 0.006 0.000 0.217 90 A C 2.303 179.837 177.584 -0.082 0.000 1.181 90 A CA 1.901 53.955 52.037 0.028 0.000 0.623 90 A CB -1.364 17.769 19.000 0.222 0.000 0.818 90 A HN 0.279 nan 8.150 nan 0.000 0.443 91 V N -0.224 119.496 119.914 -0.324 0.000 2.358 91 V HA -0.229 3.894 4.120 0.006 0.000 0.246 91 V C 3.057 179.106 176.094 -0.075 0.000 1.047 91 V CA 1.916 63.981 62.300 -0.392 0.000 1.035 91 V CB -1.118 30.398 31.823 -0.513 0.000 0.658 91 V HN 0.616 nan 8.190 nan 0.000 0.452 92 A N 0.356 123.168 122.820 -0.014 0.000 1.902 92 A HA -0.085 4.238 4.320 0.006 0.000 0.217 92 A C 2.406 179.962 177.584 -0.046 0.000 1.181 92 A CA 1.935 53.993 52.037 0.035 0.000 0.623 92 A CB -1.187 17.819 19.000 0.009 0.000 0.818 92 A HN 0.526 nan 8.150 nan 0.000 0.443 93 G N -0.331 108.360 108.800 -0.182 0.000 2.418 93 G HA2 -0.133 3.831 3.960 0.006 0.000 0.217 93 G HA3 -0.133 3.831 3.960 0.006 0.000 0.217 93 G C 1.488 176.403 174.900 0.025 0.000 1.158 93 G CA 1.161 46.167 45.100 -0.155 0.000 0.771 93 G HN 0.435 nan 8.290 nan 0.000 0.545 94 L N 1.299 122.566 121.223 0.073 0.000 2.046 94 L HA 0.139 4.482 4.340 0.006 0.000 0.208 94 L C 3.104 180.135 176.870 0.268 0.000 1.077 94 L CA 2.036 56.989 54.840 0.188 0.000 0.747 94 L CB -0.608 41.610 42.059 0.266 0.000 0.896 94 L HN 0.244 nan 8.230 nan 0.000 0.432 95 A N -0.714 122.212 122.820 0.176 0.000 1.902 95 A HA -0.116 4.208 4.320 0.006 0.000 0.217 95 A C 2.444 180.105 177.584 0.129 0.000 1.181 95 A CA 1.740 53.864 52.037 0.144 0.000 0.623 95 A CB -1.118 17.925 19.000 0.071 0.000 0.818 95 A HN 0.530 nan 8.150 nan 0.000 0.443 96 A N -1.494 121.394 122.820 0.114 0.000 1.902 96 A HA -0.165 4.159 4.320 0.006 0.000 0.217 96 A C 2.001 179.664 177.584 0.132 0.000 1.181 96 A CA 1.569 53.663 52.037 0.094 0.000 0.623 96 A CB -0.912 18.131 19.000 0.073 0.000 0.818 96 A HN 0.901 nan 8.150 nan 0.000 0.443 97 W N 0.686 121.984 121.300 -0.004 0.000 2.358 97 W HA -0.084 4.579 4.660 0.006 0.000 0.303 97 W C 2.324 178.836 176.519 -0.012 0.000 1.208 97 W CA 2.101 59.439 57.345 -0.011 0.000 1.274 97 W CB -0.155 29.288 29.460 -0.029 0.000 1.138 97 W HN 0.330 nan 8.180 nan 0.000 0.515 98 A N 0.223 123.054 122.820 0.019 0.000 1.930 98 A HA -0.203 4.120 4.320 0.006 0.000 0.217 98 A C 1.700 179.209 177.584 -0.125 0.000 1.175 98 A CA 2.019 53.932 52.037 -0.207 0.000 0.627 98 A CB -0.992 18.077 19.000 0.115 0.000 0.815 98 A HN 0.305 nan 8.150 nan 0.000 0.443 99 D N -0.131 120.252 120.400 -0.027 0.000 2.218 99 D HA -0.095 4.549 4.640 0.006 0.000 0.204 99 D C 2.320 178.572 176.300 -0.080 0.000 0.976 99 D CA 1.688 55.665 54.000 -0.038 0.000 0.853 99 D CB -0.012 40.767 40.800 -0.034 0.000 0.939 99 D HN 0.619 nan 8.370 nan 0.000 0.481 100 S N -0.738 114.907 115.700 -0.092 0.000 2.583 100 S HA 0.020 4.493 4.470 0.006 0.000 0.203 100 S C 2.140 176.688 174.600 -0.087 0.000 0.952 100 S CA 0.069 58.233 58.200 -0.061 0.000 0.887 100 S CB -0.467 62.707 63.200 -0.044 0.000 0.857 100 S HN 0.005 nan 8.310 nan 0.000 0.611 101 V N 2.034 121.774 119.914 -0.290 0.000 2.295 101 V HA -0.074 4.049 4.120 0.006 0.000 0.246 101 V C 2.580 178.505 176.094 -0.282 0.000 1.049 101 V CA 1.785 63.911 62.300 -0.290 0.000 1.024 101 V CB -0.835 30.650 31.823 -0.564 0.000 0.648 101 V HN 0.360 nan 8.190 nan 0.000 0.447 102 L N -0.793 120.005 121.223 -0.708 0.000 2.056 102 L HA -0.122 4.221 4.340 0.006 0.000 0.207 102 L C 2.128 178.969 176.870 -0.048 0.000 1.078 102 L CA 1.904 56.433 54.840 -0.519 0.000 0.749 102 L CB -0.852 40.773 42.059 -0.725 0.000 0.901 102 L HN 0.385 nan 8.230 nan 0.000 0.433 103 F N -1.036 118.819 119.950 -0.158 0.000 2.134 103 F HA -0.240 4.290 4.527 0.006 0.000 0.299 103 F C 2.190 177.922 175.800 -0.113 0.000 1.097 103 F CA 1.481 59.415 58.000 -0.110 0.000 1.264 103 F CB -0.197 38.757 39.000 -0.078 0.000 1.001 103 F HN 0.143 nan 8.300 nan 0.000 0.479 104 L N 0.307 121.575 121.223 0.075 0.000 2.046 104 L HA -0.225 4.119 4.340 0.006 0.000 0.208 104 L C 2.513 179.302 176.870 -0.135 0.000 1.077 104 L CA 2.001 56.823 54.840 -0.030 0.000 0.747 104 L CB -1.327 40.747 42.059 0.025 0.000 0.896 104 L HN 0.239 nan 8.230 nan 0.000 0.432 105 H N -0.764 118.251 119.070 -0.092 0.000 2.353 105 H HA -0.068 4.492 4.556 0.006 0.000 0.300 105 H C 2.063 177.201 175.328 -0.316 0.000 1.090 105 H CA 1.338 57.341 56.048 -0.076 0.000 1.327 105 H CB -0.069 29.827 29.762 0.224 0.000 1.383 105 H HN 0.516 nan 8.280 nan 0.000 0.508 106 A N 1.196 123.879 122.820 -0.230 0.000 1.902 106 A HA -0.148 4.176 4.320 0.006 0.000 0.217 106 A C 2.753 180.006 177.584 -0.550 0.000 1.181 106 A CA 2.028 53.779 52.037 -0.475 0.000 0.623 106 A CB -0.981 17.826 19.000 -0.322 0.000 0.818 106 A HN 0.335 nan 8.150 nan 0.000 0.443 107 V N -2.613 116.920 119.914 -0.634 0.000 2.515 107 V HA -0.145 3.978 4.120 0.006 0.000 0.250 107 V C 2.136 178.117 176.094 -0.189 0.000 1.058 107 V CA 2.483 64.495 62.300 -0.480 0.000 1.064 107 V CB -1.116 30.365 31.823 -0.570 0.000 0.675 107 V HN 0.350 nan 8.190 nan 0.000 0.461 108 S N 0.798 116.364 115.700 -0.224 0.000 2.368 108 S HA 0.011 4.484 4.470 0.006 0.000 0.225 108 S C 1.883 176.367 174.600 -0.192 0.000 1.030 108 S CA 1.965 60.069 58.200 -0.158 0.000 0.999 108 S CB -0.483 62.609 63.200 -0.180 0.000 0.844 108 S HN 0.596 nan 8.310 nan 0.000 0.459 109 L N 0.915 121.943 121.223 -0.325 0.000 2.017 109 L HA -0.086 4.257 4.340 0.006 0.000 0.208 109 L C 2.343 179.039 176.870 -0.290 0.000 1.073 109 L CA 0.974 55.588 54.840 -0.376 0.000 0.745 109 L CB -0.602 41.031 42.059 -0.710 0.000 0.894 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 V N -1.088 118.600 119.914 -0.378 0.000 2.307 110 V HA -0.219 3.905 4.120 0.006 0.000 0.245 110 V C 0.997 176.831 176.094 -0.434 0.000 1.045 110 V CA 1.302 63.323 62.300 -0.464 0.000 1.024 110 V CB -0.476 30.898 31.823 -0.747 0.000 0.651 110 V HN 0.184 nan 8.190 nan 0.000 0.449 111 F N 2.420 122.316 119.950 -0.090 0.000 2.669 111 F HA 0.383 4.914 4.527 0.006 0.000 0.353 111 F C 0.651 176.423 175.800 -0.047 0.000 1.192 111 F CA -0.460 57.512 58.000 -0.047 0.000 1.317 111 F CB -0.801 38.180 39.000 -0.031 0.000 1.652 111 F HN 0.371 nan 8.300 nan 0.000 0.608 112 Q N -1.098 118.736 119.800 0.057 0.000 2.495 112 Q HA 0.523 4.866 4.340 0.006 0.000 0.287 112 Q C -2.639 173.377 176.000 0.026 0.000 1.078 112 Q CA -2.193 53.631 55.803 0.036 0.000 0.793 112 Q CB 1.745 30.484 28.738 0.002 0.000 1.459 112 Q HN -0.161 nan 8.270 nan 0.000 0.422 113 P HA -0.118 nan 4.420 nan 0.000 0.220 113 P C 0.344 177.651 177.300 0.011 0.000 1.148 113 P CA 1.138 64.250 63.100 0.020 0.000 0.803 113 P CB 0.278 31.988 31.700 0.017 0.000 0.782 114 E N -0.667 119.537 120.200 0.007 0.000 2.333 114 E HA -0.058 4.296 4.350 0.006 0.000 0.198 114 E C 0.746 177.344 176.600 -0.002 0.000 1.007 114 E CA 0.682 57.085 56.400 0.005 0.000 0.845 114 E CB -0.499 29.208 29.700 0.012 0.000 0.766 114 E HN 0.260 nan 8.360 nan 0.000 0.507 149 V N 0.877 120.769 119.914 -0.036 0.000 2.407 149 V HA -0.169 3.954 4.120 0.006 0.000 0.248 149 V C 2.631 178.722 176.094 -0.004 0.000 1.055 149 V CA 2.478 64.756 62.300 -0.037 0.000 1.049 149 V CB -1.402 30.403 31.823 -0.030 0.000 0.662 149 V HN 0.783 nan 8.190 nan 0.000 0.455 150 E N 0.317 120.522 120.200 0.008 0.000 2.110 150 E HA -0.325 4.028 4.350 0.006 0.000 0.193 150 E C 2.076 178.714 176.600 0.063 0.000 0.988 150 E CA 1.631 58.050 56.400 0.032 0.000 0.804 150 E CB -0.649 29.058 29.700 0.010 0.000 0.745 150 E HN 0.636 nan 8.360 nan 0.000 0.458 151 Q N -0.035 119.790 119.800 0.041 0.000 2.079 151 Q HA -0.040 4.303 4.340 0.006 0.000 0.200 151 Q C 2.222 178.328 176.000 0.177 0.000 0.974 151 Q CA 1.614 57.470 55.803 0.088 0.000 0.840 151 Q CB -0.504 28.262 28.738 0.048 0.000 0.898 151 Q HN 0.417 nan 8.270 nan 0.000 0.430 152 V N 0.416 120.387 119.914 0.095 0.000 2.343 152 V HA -0.270 3.853 4.120 0.006 0.000 0.247 152 V C 2.080 178.322 176.094 0.247 0.000 1.051 152 V CA 2.071 64.459 62.300 0.148 0.000 1.036 152 V CB -0.356 31.426 31.823 -0.069 0.000 0.654 152 V HN 0.342 nan 8.190 nan 0.000 0.451 153 K N -1.021 119.469 120.400 0.150 0.000 2.097 153 K HA -0.198 4.125 4.320 0.006 0.000 0.206 153 K C 2.265 179.016 176.600 0.251 0.000 1.049 153 K CA 1.497 57.885 56.287 0.170 0.000 0.933 153 K CB -0.337 32.248 32.500 0.141 0.000 0.717 153 K HN 0.584 nan 8.250 nan 0.000 0.442 154 H N 0.988 120.134 119.070 0.127 0.000 2.353 154 H HA -0.107 4.452 4.556 0.006 0.000 0.300 154 H C 1.676 177.051 175.328 0.079 0.000 1.090 154 H CA 1.675 57.781 56.048 0.098 0.000 1.327 154 H CB 0.386 30.190 29.762 0.070 0.000 1.383 154 H HN 0.305 nan 8.280 nan 0.000 0.508 155 Q N -0.533 119.341 119.800 0.124 0.000 2.230 155 Q HA -0.144 4.199 4.340 0.006 0.000 0.202 155 Q C 2.281 178.133 176.000 -0.247 0.000 0.963 155 Q CA 0.656 56.416 55.803 -0.071 0.000 0.866 155 Q CB -0.151 28.668 28.738 0.136 0.000 0.931 155 Q HN 0.598 nan 8.270 nan 0.000 0.452 156 W N 2.247 123.479 121.300 -0.114 0.000 2.363 156 W HA -0.084 4.580 4.660 0.006 0.000 0.296 156 W C -1.210 175.263 176.519 -0.077 0.000 1.212 156 W CA 1.004 58.323 57.345 -0.043 0.000 1.260 156 W CB -0.753 28.728 29.460 0.035 0.000 1.131 156 W HN 0.121 nan 8.180 nan 0.000 0.530 157 P HA -0.111 nan 4.420 nan 0.000 0.218 157 P C 1.660 178.817 177.300 -0.239 0.000 1.149 157 P CA 2.287 65.355 63.100 -0.053 0.000 0.817 157 P CB -0.260 31.485 31.700 0.075 0.000 0.785 158 T N -0.690 113.637 114.554 -0.379 0.000 2.708 158 T HA -0.068 4.286 4.350 0.006 0.000 0.266 158 T C 0.684 175.155 174.700 -0.382 0.000 1.037 158 T CA 1.037 62.900 62.100 -0.396 0.000 1.146 158 T CB -0.722 67.843 68.868 -0.505 0.000 0.865 158 T HN -0.101 nan 8.240 nan 0.000 0.435 162 R N 0.952 121.360 120.500 -0.152 0.000 2.073 162 R HA 0.266 4.610 4.340 0.006 0.000 0.234 162 R C 2.259 178.464 176.300 -0.157 0.000 1.134 162 R CA 1.711 57.732 56.100 -0.132 0.000 0.952 162 R CB -0.556 29.673 30.300 -0.118 0.000 0.850 162 R HN 0.461 nan 8.270 nan 0.000 0.433 163 L N 0.883 121.983 121.223 -0.205 0.000 2.083 163 L HA -0.143 4.201 4.340 0.006 0.000 0.209 163 L C 2.016 178.760 176.870 -0.209 0.000 1.083 163 L CA 1.901 56.593 54.840 -0.245 0.000 0.752 163 L CB -0.454 41.429 42.059 -0.293 0.000 0.899 163 L HN 0.114 nan 8.230 nan 0.000 0.433 164 E N -0.771 119.335 120.200 -0.156 0.000 2.077 164 E HA -0.177 4.176 4.350 0.006 0.000 0.193 164 E C 2.215 178.766 176.600 -0.081 0.000 0.989 164 E CA 1.701 58.065 56.400 -0.060 0.000 0.800 164 E CB -0.341 29.405 29.700 0.077 0.000 0.746 164 E HN 0.488 nan 8.360 nan 0.000 0.452 165 S N -0.069 115.577 115.700 -0.090 0.000 2.368 165 S HA -0.229 4.245 4.470 0.006 0.000 0.225 165 S C 1.890 176.426 174.600 -0.107 0.000 1.030 165 S CA 1.400 59.537 58.200 -0.104 0.000 0.999 165 S CB -0.346 62.813 63.200 -0.069 0.000 0.844 165 S HN 0.471 nan 8.310 nan 0.000 0.459 166 Q N 0.579 120.332 119.800 -0.079 0.000 2.079 166 Q HA -0.026 4.317 4.340 0.006 0.000 0.200 166 Q C 1.955 177.942 176.000 -0.023 0.000 0.974 166 Q CA 1.221 57.013 55.803 -0.018 0.000 0.840 166 Q CB -0.197 28.470 28.738 -0.118 0.000 0.898 166 Q HN 0.475 nan 8.270 nan 0.000 0.430 167 L N 0.868 122.021 121.223 -0.116 0.000 2.217 167 L HA -0.086 4.258 4.340 0.006 0.000 0.211 167 L C 2.582 179.408 176.870 -0.074 0.000 1.107 167 L CA 1.002 55.780 54.840 -0.103 0.000 0.783 167 L CB -0.418 41.559 42.059 -0.136 0.000 0.919 167 L HN 0.349 nan 8.230 nan 0.000 0.442 168 S N -1.690 113.924 115.700 -0.142 0.000 2.500 168 S HA -0.204 4.270 4.470 0.006 0.000 0.239 168 S C 1.480 175.961 174.600 -0.199 0.000 0.989 168 S CA 0.824 58.918 58.200 -0.176 0.000 0.951 168 S CB -0.649 62.412 63.200 -0.231 0.000 0.759 168 S HN 0.543 nan 8.310 nan 0.000 0.523 169 H N 0.903 119.952 119.070 -0.035 0.000 2.547 169 H HA 0.339 4.898 4.556 0.006 0.000 0.266 169 H C 1.752 177.068 175.328 -0.020 0.000 0.988 169 H CA 0.353 56.385 56.048 -0.028 0.000 1.147 169 H CB -0.132 29.608 29.762 -0.036 0.000 1.365 169 H HN 0.588 nan 8.280 nan 0.000 0.589 170 G N 0.217 109.058 108.800 0.068 0.000 2.143 170 G HA2 -0.250 3.713 3.960 0.006 0.000 0.249 170 G HA3 -0.250 3.713 3.960 0.006 0.000 0.249 170 G C 0.716 175.640 174.900 0.040 0.000 0.981 170 G CA -0.000 45.126 45.100 0.043 0.000 0.665 170 G HN 0.696 nan 8.290 nan 0.000 0.528 171 G N -0.395 108.431 108.800 0.044 0.000 2.398 171 G HA2 0.436 4.400 3.960 0.006 0.000 0.246 171 G HA3 0.436 4.400 3.960 0.006 0.000 0.246 171 G C 0.706 175.614 174.900 0.013 0.000 1.289 171 G CA 0.446 45.570 45.100 0.040 0.000 0.869 171 G HN 0.107 nan 8.290 nan 0.000 0.543 172 D N 1.129 121.540 120.400 0.019 0.000 2.117 172 D HA -0.024 4.620 4.640 0.006 0.000 0.198 172 D C 0.358 176.425 176.300 -0.389 0.000 0.982 172 D CA 1.291 55.186 54.000 -0.176 0.000 0.828 172 D CB 0.114 40.854 40.800 -0.101 0.000 0.967 172 D HN 0.339 nan 8.370 nan 0.000 0.464 173 F N -1.589 118.498 119.950 0.228 0.000 2.675 173 F HA 0.297 4.827 4.527 0.006 0.000 0.324 173 F C 1.243 177.109 175.800 0.111 0.000 1.106 173 F CA -0.936 57.241 58.000 0.294 0.000 0.970 173 F CB 1.072 40.245 39.000 0.289 0.000 1.385 173 F HN -0.409 nan 8.300 nan 0.000 0.489 174 L N -0.205 121.199 121.223 0.302 0.000 2.083 174 L HA -0.112 4.232 4.340 0.006 0.000 0.209 174 L C 0.773 177.533 176.870 -0.184 0.000 1.083 174 L CA 1.803 56.618 54.840 -0.042 0.000 0.752 174 L CB -0.216 41.823 42.059 -0.033 0.000 0.899 174 L HN 0.478 nan 8.230 nan 0.000 0.433 175 F N -0.703 119.318 119.950 0.119 0.000 2.850 175 F HA 0.370 4.901 4.527 0.006 0.000 0.306 175 F C 1.333 177.199 175.800 0.111 0.000 1.162 175 F CA 0.325 58.377 58.000 0.087 0.000 1.327 175 F CB 0.548 39.590 39.000 0.070 0.000 0.953 175 F HN 0.094 nan 8.300 nan 0.000 0.507 176 G N 0.987 109.938 108.800 0.252 0.000 4.951 176 G HA2 -0.256 3.707 3.960 0.006 0.000 0.295 176 G HA3 -0.256 3.707 3.960 0.006 0.000 0.295 176 G C 0.559 175.653 174.900 0.323 0.000 1.540 176 G CA -0.270 44.973 45.100 0.238 0.000 1.044 176 G HN 0.644 nan 8.290 nan 0.000 0.731 177 A N 3.426 126.396 122.820 0.249 0.000 2.366 177 A HA 0.684 5.007 4.320 0.006 0.000 0.249 177 A C -1.446 176.185 177.584 0.078 0.000 1.084 177 A CA 0.020 52.163 52.037 0.176 0.000 0.794 177 A CB 0.110 19.178 19.000 0.114 0.000 1.034 177 A HN 0.620 nan 8.150 nan 0.000 0.491 178 P HA 0.279 nan 4.420 nan 0.000 0.272 178 P C -0.418 176.777 177.300 -0.174 0.000 1.223 178 P CA 0.041 62.834 63.100 -0.511 0.000 0.784 178 P CB 1.053 32.234 31.700 -0.865 0.000 0.923 179 S N 0.307 115.894 115.700 -0.188 0.000 2.656 179 S HA 0.296 4.770 4.470 0.006 0.000 0.273 179 S C 0.687 175.247 174.600 -0.067 0.000 1.168 179 S CA -0.659 57.475 58.200 -0.110 0.000 0.817 179 S CB 0.473 63.625 63.200 -0.080 0.000 1.146 179 S HN 0.275 nan 8.310 nan 0.000 0.475 180 I N 1.451 121.961 120.570 -0.101 0.000 2.454 180 I HA 0.034 4.207 4.170 0.006 0.000 0.254 180 I C 2.302 178.413 176.117 -0.010 0.000 1.156 180 I CA 1.836 63.039 61.300 -0.162 0.000 1.433 180 I CB -0.944 36.693 38.000 -0.606 0.000 1.082 180 I HN 0.838 nan 8.210 nan 0.000 0.432 181 A N -0.179 122.651 122.820 0.016 0.000 1.933 181 A HA -0.211 4.113 4.320 0.006 0.000 0.218 181 A C 2.046 179.752 177.584 0.203 0.000 1.175 181 A CA 1.955 54.080 52.037 0.148 0.000 0.628 181 A CB -0.814 18.345 19.000 0.265 0.000 0.814 181 A HN 0.520 nan 8.150 nan 0.000 0.444 182 D N -0.696 119.789 120.400 0.142 0.000 2.117 182 D HA -0.145 4.499 4.640 0.006 0.000 0.197 182 D C 1.614 177.895 176.300 -0.033 0.000 0.987 182 D CA 1.348 55.448 54.000 0.167 0.000 0.829 182 D CB -0.315 40.457 40.800 -0.047 0.000 0.961 182 D HN 0.519 nan 8.370 nan 0.000 0.460 183 F N 1.229 121.204 119.950 0.040 0.000 2.146 183 F HA -0.112 4.418 4.527 0.006 0.000 0.298 183 F C 2.882 178.735 175.800 0.088 0.000 1.096 183 F CA 0.551 58.547 58.000 -0.006 0.000 1.275 183 F CB -0.710 38.197 39.000 -0.155 0.000 1.008 183 F HN -0.158 nan 8.300 nan 0.000 0.480 184 S N -0.036 115.812 115.700 0.246 0.000 2.356 184 S HA -0.133 4.340 4.470 0.006 0.000 0.223 184 S C 2.259 177.039 174.600 0.300 0.000 1.032 184 S CA 1.216 59.558 58.200 0.236 0.000 1.005 184 S CB -0.448 62.849 63.200 0.161 0.000 0.867 184 S HN 0.099 nan 8.310 nan 0.000 0.449 185 V N 1.813 121.915 119.914 0.313 0.000 2.358 185 V HA -0.130 3.993 4.120 0.006 0.000 0.246 185 V C 2.643 179.000 176.094 0.439 0.000 1.047 185 V CA 1.676 64.195 62.300 0.365 0.000 1.035 185 V CB -1.164 30.892 31.823 0.389 0.000 0.658 185 V HN 0.553 nan 8.190 nan 0.000 0.452 186 A N -0.598 122.461 122.820 0.398 0.000 1.933 186 A HA -0.291 4.032 4.320 0.006 0.000 0.218 186 A C 2.133 179.937 177.584 0.366 0.000 1.175 186 A CA 2.137 54.330 52.037 0.259 0.000 0.628 186 A CB -0.804 18.179 19.000 -0.029 0.000 0.814 186 A HN 0.693 nan 8.150 nan 0.000 0.444 187 H N 0.841 120.079 119.070 0.281 0.000 2.353 187 H HA -0.123 4.436 4.556 0.006 0.000 0.300 187 H C 2.413 178.049 175.328 0.512 0.000 1.090 187 H CA 2.523 58.781 56.048 0.349 0.000 1.327 187 H CB -0.602 29.361 29.762 0.335 0.000 1.383 187 H HN 0.538 nan 8.280 nan 0.000 0.508 188 T N -1.188 113.615 114.554 0.416 0.000 2.746 188 T HA -0.125 4.229 4.350 0.006 0.000 0.267 188 T C 2.285 177.182 174.700 0.329 0.000 1.039 188 T CA 1.578 63.861 62.100 0.304 0.000 1.142 188 T CB -0.668 68.340 68.868 0.233 0.000 0.866 188 T HN 0.347 nan 8.240 nan 0.000 0.444 189 L N -0.815 120.633 121.223 0.375 0.000 2.201 189 L HA 0.060 4.403 4.340 0.006 0.000 0.212 189 L C 2.684 179.743 176.870 0.315 0.000 1.105 189 L CA 1.260 56.313 54.840 0.355 0.000 0.775 189 L CB -0.770 41.524 42.059 0.391 0.000 0.913 189 L HN 0.517 nan 8.230 nan 0.000 0.440 190 W N 1.034 122.409 121.300 0.125 0.000 2.363 190 W HA -0.245 4.418 4.660 0.005 0.000 0.296 190 W C 2.018 178.480 176.519 -0.094 0.000 1.212 190 W CA 1.139 58.493 57.345 0.016 0.000 1.260 190 W CB -0.248 29.223 29.460 0.019 0.000 1.131 190 W HN 0.075 nan 8.180 nan 0.000 0.530 191 F N 0.724 120.573 119.950 -0.168 0.000 2.134 191 F HA -0.273 4.257 4.527 0.005 0.000 0.299 191 F C 2.398 177.985 175.800 -0.355 0.000 1.097 191 F CA 1.093 58.872 58.000 -0.368 0.000 1.264 191 F CB -1.127 37.639 39.000 -0.391 0.000 1.001 191 F HN -0.243 nan 8.300 nan 0.000 0.479 192 L N 0.028 121.226 121.223 -0.043 0.000 2.083 192 L HA -0.173 4.171 4.340 0.006 0.000 0.209 192 L C 2.192 179.022 176.870 -0.067 0.000 1.083 192 L CA 1.606 56.413 54.840 -0.055 0.000 0.752 192 L CB -1.330 40.751 42.059 0.036 0.000 0.899 192 L HN 0.095 nan 8.230 nan 0.000 0.433 193 K N -0.120 120.223 120.400 -0.094 0.000 2.362 193 K HA -0.117 4.207 4.320 0.006 0.000 0.200 193 K C 1.890 178.356 176.600 -0.224 0.000 1.046 193 K CA 0.464 56.681 56.287 -0.117 0.000 0.952 193 K CB -0.025 32.428 32.500 -0.077 0.000 0.753 193 K HN 0.408 nan 8.250 nan 0.000 0.466 194 Q N -0.107 119.495 119.800 -0.331 0.000 2.291 194 Q HA -0.019 4.325 4.340 0.006 0.000 0.205 194 Q C 0.435 176.322 176.000 -0.188 0.000 0.970 194 Q CA 0.803 56.412 55.803 -0.324 0.000 0.876 194 Q CB 0.085 28.595 28.738 -0.381 0.000 0.935 194 Q HN 0.088 nan 8.270 nan 0.000 0.455 195 T N 0.399 114.866 114.554 -0.146 0.000 2.893 195 T HA 0.284 4.637 4.350 0.006 0.000 0.293 195 T C -2.057 172.601 174.700 -0.069 0.000 1.027 195 T CA -1.565 60.474 62.100 -0.100 0.000 0.988 195 T CB 2.288 71.091 68.868 -0.107 0.000 1.043 195 T HN -0.250 nan 8.240 nan 0.000 0.461 196 P HA -0.045 nan 4.420 nan 0.000 0.217 196 P C 1.593 178.860 177.300 -0.055 0.000 1.150 196 P CA 0.588 63.660 63.100 -0.048 0.000 0.832 196 P CB 0.140 31.815 31.700 -0.041 0.000 0.787 197 V N -0.025 119.858 119.914 -0.052 0.000 2.358 197 V HA -0.206 3.917 4.120 0.006 0.000 0.246 197 V C 2.421 178.478 176.094 -0.062 0.000 1.047 197 V CA 2.614 64.880 62.300 -0.058 0.000 1.035 197 V CB -2.007 29.795 31.823 -0.034 0.000 0.658 197 V HN 0.302 nan 8.190 nan 0.000 0.452 198 T N -2.076 112.477 114.554 -0.002 0.000 3.081 198 T HA 0.169 4.522 4.350 0.006 0.000 0.255 198 T C 1.804 176.575 174.700 0.117 0.000 1.113 198 T CA 0.862 63.045 62.100 0.137 0.000 1.082 198 T CB 0.020 68.938 68.868 0.083 0.000 0.939 198 T HN 0.395 nan 8.240 nan 0.000 0.506 199 A N 2.849 125.677 122.820 0.012 0.000 1.972 199 A HA 0.127 4.451 4.320 0.006 0.000 0.219 199 A C 0.137 177.748 177.584 0.046 0.000 1.169 199 A CA 0.905 52.962 52.037 0.034 0.000 0.635 199 A CB -1.459 17.541 19.000 0.000 0.000 0.810 199 A HN 0.469 nan 8.150 nan 0.000 0.446 200 P HA -0.082 nan 4.420 nan 0.000 0.222 200 P C 0.793 178.092 177.300 -0.002 0.000 1.147 200 P CA 0.658 63.696 63.100 -0.103 0.000 0.790 200 P CB -0.161 31.388 31.700 -0.251 0.000 0.780 201 F N -1.070 118.976 119.950 0.160 0.000 2.269 201 F HA -0.136 4.394 4.527 0.006 0.000 0.301 201 F C 2.149 178.282 175.800 0.555 0.000 1.082 201 F CA 1.124 59.322 58.000 0.330 0.000 1.360 201 F CB -1.215 37.798 39.000 0.021 0.000 1.041 201 F HN -0.200 nan 8.300 nan 0.000 0.512 202 V N -1.017 119.215 119.914 0.530 0.000 2.492 202 V HA -0.108 4.015 4.120 0.006 0.000 0.241 202 V C 1.725 178.058 176.094 0.397 0.000 1.041 202 V CA 1.260 63.846 62.300 0.477 0.000 1.057 202 V CB -0.468 31.565 31.823 0.350 0.000 0.711 202 V HN 0.062 nan 8.190 nan 0.000 0.468 203 D N 0.535 121.074 120.400 0.231 0.000 2.263 203 D HA -0.138 4.505 4.640 0.006 0.000 0.208 203 D C 1.597 177.932 176.300 0.058 0.000 0.971 203 D CA 0.973 55.051 54.000 0.130 0.000 0.867 203 D CB -0.256 40.583 40.800 0.065 0.000 0.929 203 D HN 0.371 nan 8.370 nan 0.000 0.492 204 D N -0.706 119.687 120.400 -0.011 0.000 2.310 204 D HA -0.103 4.540 4.640 0.006 0.000 0.212 204 D C -0.157 175.833 176.300 -0.516 0.000 0.965 204 D CA 0.621 54.438 54.000 -0.305 0.000 0.879 204 D CB -0.023 40.486 40.800 -0.485 0.000 0.921 204 D HN 0.344 nan 8.370 nan 0.000 0.510 205 Y N -1.077 119.268 120.300 0.076 0.000 2.464 205 Y HA 0.312 4.865 4.550 0.006 0.000 0.326 205 Y C -1.706 174.230 175.900 0.060 0.000 0.969 205 Y CA -2.482 55.652 58.100 0.056 0.000 1.270 205 Y CB 1.761 40.257 38.460 0.059 0.000 1.103 205 Y HN -0.173 nan 8.280 nan 0.000 0.491 206 P HA -0.132 nan 4.420 nan 0.000 0.216 206 P C 1.543 178.908 177.300 0.109 0.000 1.153 206 P CA 1.557 64.713 63.100 0.093 0.000 0.848 206 P CB 0.471 32.196 31.700 0.042 0.000 0.787 207 S N -0.817 114.943 115.700 0.099 0.000 2.382 207 S HA -0.102 4.371 4.470 0.006 0.000 0.228 207 S C 1.908 176.593 174.600 0.141 0.000 1.027 207 S CA 1.147 59.396 58.200 0.083 0.000 0.991 207 S CB -1.102 62.114 63.200 0.027 0.000 0.823 207 S HN -0.061 nan 8.310 nan 0.000 0.469 208 V N 0.782 120.799 119.914 0.171 0.000 2.343 208 V HA -0.128 3.995 4.120 0.006 0.000 0.247 208 V C 2.470 178.780 176.094 0.361 0.000 1.051 208 V CA 1.879 64.335 62.300 0.261 0.000 1.036 208 V CB -0.888 31.063 31.823 0.213 0.000 0.654 208 V HN 0.474 nan 8.190 nan 0.000 0.451 209 S N -0.419 115.435 115.700 0.257 0.000 2.368 209 S HA -0.152 4.321 4.470 0.006 0.000 0.225 209 S C 1.980 176.673 174.600 0.154 0.000 1.030 209 S CA 1.598 59.921 58.200 0.205 0.000 0.999 209 S CB -0.158 63.137 63.200 0.158 0.000 0.844 209 S HN 0.344 nan 8.310 nan 0.000 0.459 210 V N 0.302 120.301 119.914 0.141 0.000 2.358 210 V HA -0.148 3.975 4.120 0.006 0.000 0.246 210 V C 1.879 178.029 176.094 0.092 0.000 1.047 210 V CA 1.932 64.287 62.300 0.092 0.000 1.035 210 V CB -0.763 31.105 31.823 0.076 0.000 0.658 210 V HN 0.832 nan 8.190 nan 0.000 0.452 211 W N 0.586 121.869 121.300 -0.028 0.000 2.363 211 W HA -0.196 4.467 4.660 0.006 0.000 0.296 211 W C 2.071 178.583 176.519 -0.012 0.000 1.212 211 W CA 1.704 59.011 57.345 -0.064 0.000 1.260 211 W CB -0.310 29.115 29.460 -0.057 0.000 1.131 211 W HN 0.245 nan 8.180 nan 0.000 0.530 212 L N 1.368 122.524 121.223 -0.113 0.000 2.046 212 L HA -0.176 4.168 4.340 0.006 0.000 0.208 212 L C 1.856 178.570 176.870 -0.261 0.000 1.077 212 L CA 2.447 57.067 54.840 -0.366 0.000 0.747 212 L CB -1.095 40.990 42.059 0.044 0.000 0.896 212 L HN -0.119 nan 8.230 nan 0.000 0.432 213 D N -0.645 119.689 120.400 -0.110 0.000 2.178 213 D HA -0.184 4.460 4.640 0.006 0.000 0.201 213 D C 2.260 178.481 176.300 -0.132 0.000 0.980 213 D CA 0.928 54.883 54.000 -0.074 0.000 0.842 213 D CB -0.132 40.655 40.800 -0.021 0.000 0.948 213 D HN 0.362 nan 8.370 nan 0.000 0.472 214 R N 0.575 120.957 120.500 -0.196 0.000 2.073 214 R HA -0.095 4.248 4.340 0.006 0.000 0.234 214 R C 2.150 178.336 176.300 -0.191 0.000 1.134 214 R CA 0.882 56.851 56.100 -0.219 0.000 0.952 214 R CB -0.116 30.021 30.300 -0.270 0.000 0.850 214 R HN 0.031 nan 8.270 nan 0.000 0.433 215 V N 1.065 120.820 119.914 -0.266 0.000 2.427 215 V HA -0.218 3.905 4.120 0.006 0.000 0.248 215 V C 2.122 178.262 176.094 0.078 0.000 1.051 215 V CA 1.148 63.383 62.300 -0.107 0.000 1.048 215 V CB -0.381 31.099 31.823 -0.573 0.000 0.666 215 V HN 0.257 nan 8.190 nan 0.000 0.456 216 L N 1.224 122.418 121.223 -0.049 0.000 2.275 216 L HA 0.033 4.376 4.340 0.006 0.000 0.215 216 L C 2.443 179.329 176.870 0.026 0.000 1.119 216 L CA 1.932 56.768 54.840 -0.006 0.000 0.790 216 L CB -1.684 40.344 42.059 -0.052 0.000 0.919 216 L HN 0.380 nan 8.230 nan 0.000 0.443 217 G N -2.262 106.522 108.800 -0.027 0.000 2.598 217 G HA2 -0.219 3.745 3.960 0.006 0.000 0.215 217 G HA3 -0.219 3.745 3.960 0.006 0.000 0.215 217 G C 1.393 176.253 174.900 -0.068 0.000 1.131 217 G CA -0.057 44.993 45.100 -0.082 0.000 0.785 217 G HN 0.268 nan 8.290 nan 0.000 0.539 218 F N 1.258 121.280 119.950 0.120 0.000 2.293 218 F HA 0.204 4.734 4.527 0.006 0.000 0.300 218 F C 2.130 178.006 175.800 0.127 0.000 1.086 218 F CA 0.797 58.903 58.000 0.176 0.000 1.375 218 F CB -0.283 38.926 39.000 0.347 0.000 1.045 218 F HN 0.371 nan 8.300 nan 0.000 0.516 219 G N -0.242 108.705 108.800 0.246 0.000 2.642 219 G HA2 -0.304 3.659 3.960 0.006 0.000 0.231 219 G HA3 -0.304 3.659 3.960 0.006 0.000 0.231 219 G C 0.271 175.341 174.900 0.283 0.000 1.338 219 G CA 0.177 45.351 45.100 0.124 0.000 0.883 219 G HN 0.508 nan 8.290 nan 0.000 0.570 220 H N 0.880 120.021 119.070 0.118 0.000 2.652 220 H HA 0.420 4.979 4.556 0.006 0.000 0.274 220 H C 1.651 177.158 175.328 0.298 0.000 1.021 220 H CA 0.376 56.527 56.048 0.172 0.000 1.187 220 H CB 0.564 30.460 29.762 0.223 0.000 1.505 220 H HN 1.775 nan 8.280 nan 0.000 0.530 221 G N 0.952 109.945 108.800 0.321 0.000 2.542 221 G HA2 -0.264 3.700 3.960 0.006 0.000 0.235 221 G HA3 -0.264 3.700 3.960 0.006 0.000 0.235 221 G C -0.449 174.570 174.900 0.198 0.000 1.286 221 G CA -0.245 45.026 45.100 0.286 0.000 0.904 221 G HN 0.262 nan 8.290 nan 0.000 0.577 222 S N 0.014 115.782 115.700 0.114 0.000 2.498 222 S HA 0.687 5.160 4.470 0.006 0.000 0.317 222 S C -0.203 174.162 174.600 -0.393 0.000 1.090 222 S CA 0.037 58.184 58.200 -0.088 0.000 1.089 222 S CB 0.906 64.075 63.200 -0.051 0.000 0.997 222 S HN 1.513 nan 8.310 nan 0.000 0.470 223 L N 1.876 122.785 121.223 -0.523 0.000 2.354 223 L HA 0.955 5.299 4.340 0.006 0.000 0.264 223 L C -0.584 176.022 176.870 -0.439 0.000 1.008 223 L CA -0.506 53.838 54.840 -0.826 0.000 0.819 223 L CB 2.015 43.248 42.059 -1.378 0.000 1.339 223 L HN 0.413 nan 8.230 nan 0.000 0.420 224 S N 0.023 115.500 115.700 -0.372 0.000 2.526 224 S HA 0.567 5.041 4.470 0.006 0.000 0.293 224 S C -1.203 173.286 174.600 -0.185 0.000 1.092 224 S CA -0.833 57.238 58.200 -0.216 0.000 0.980 224 S CB 1.382 64.495 63.200 -0.145 0.000 1.048 224 S HN 0.680 nan 8.310 nan 0.000 0.483 225 D N 1.485 121.809 120.400 -0.127 0.000 2.443 225 D HA 0.401 5.045 4.640 0.006 0.000 0.239 225 D C -0.507 175.755 176.300 -0.062 0.000 1.136 225 D CA 0.069 54.018 54.000 -0.085 0.000 0.879 225 D CB 0.521 41.285 40.800 -0.061 0.000 1.195 225 D HN 0.339 nan 8.370 nan 0.000 0.443 226 L N 1.235 122.431 121.223 -0.045 0.000 2.410 226 L HA 0.332 4.675 4.340 0.006 0.000 0.270 226 L C -0.170 176.688 176.870 -0.019 0.000 0.983 226 L CA -0.602 54.219 54.840 -0.032 0.000 0.822 226 L CB 1.803 43.841 42.059 -0.034 0.000 1.285 226 L HN 0.399 nan 8.230 nan 0.000 0.409 227 S N 1.926 117.624 115.700 -0.005 0.000 2.585 227 S HA 0.206 4.680 4.470 0.006 0.000 0.273 227 S C 1.272 175.889 174.600 0.029 0.000 1.339 227 S CA 0.132 58.339 58.200 0.011 0.000 1.028 227 S CB 1.013 64.221 63.200 0.014 0.000 0.906 227 S HN 0.972 nan 8.310 nan 0.000 0.528 228 S N 2.407 118.139 115.700 0.052 0.000 2.382 228 S HA -0.092 4.381 4.470 0.006 0.000 0.228 228 S C 2.014 176.669 174.600 0.092 0.000 1.027 228 S CA 0.798 59.057 58.200 0.098 0.000 0.991 228 S CB -1.236 62.034 63.200 0.116 0.000 0.823 228 S HN 1.171 nan 8.310 nan 0.000 0.469 229 A N 2.044 124.901 122.820 0.061 0.000 1.930 229 A HA 0.337 4.661 4.320 0.006 0.000 0.217 229 A C 2.552 180.164 177.584 0.047 0.000 1.175 229 A CA 1.671 53.739 52.037 0.050 0.000 0.627 229 A CB -1.467 17.555 19.000 0.036 0.000 0.815 229 A HN 0.917 nan 8.150 nan 0.000 0.443 230 A N -0.158 122.686 122.820 0.039 0.000 1.933 230 A HA 0.181 4.504 4.320 0.006 0.000 0.218 230 A C 2.455 180.066 177.584 0.045 0.000 1.175 230 A CA 1.934 53.990 52.037 0.032 0.000 0.628 230 A CB -0.877 18.135 19.000 0.019 0.000 0.814 230 A HN 1.007 nan 8.150 nan 0.000 0.444 231 A N -0.035 122.825 122.820 0.066 0.000 1.898 231 A HA -0.055 4.268 4.320 0.006 0.000 0.216 231 A C 2.092 179.740 177.584 0.107 0.000 1.181 231 A CA 1.438 53.537 52.037 0.103 0.000 0.620 231 A CB -0.560 18.540 19.000 0.167 0.000 0.819 231 A HN 0.491 nan 8.150 nan 0.000 0.442 232 I N -0.272 120.354 120.570 0.093 0.000 2.226 232 I HA -0.216 3.957 4.170 0.006 0.000 0.245 232 I C 2.376 178.521 176.117 0.048 0.000 1.100 232 I CA 1.198 62.538 61.300 0.068 0.000 1.374 232 I CB -0.312 37.721 38.000 0.056 0.000 1.057 232 I HN 0.292 nan 8.210 nan 0.000 0.413 233 E N 0.741 120.966 120.200 0.041 0.000 2.110 233 E HA -0.184 4.169 4.350 0.006 0.000 0.193 233 E C 2.264 178.880 176.600 0.028 0.000 0.988 233 E CA 1.253 57.671 56.400 0.029 0.000 0.804 233 E CB -0.262 29.453 29.700 0.024 0.000 0.745 233 E HN 0.535 nan 8.360 nan 0.000 0.458 234 I N 1.087 121.678 120.570 0.035 0.000 2.286 234 I HA -0.262 3.911 4.170 0.006 0.000 0.248 234 I C 2.411 178.546 176.117 0.030 0.000 1.115 234 I CA 1.090 62.409 61.300 0.032 0.000 1.392 234 I CB -0.206 37.819 38.000 0.041 0.000 1.065 234 I HN 0.005 nan 8.210 nan 0.000 0.418 235 A N -0.704 122.138 122.820 0.038 0.000 1.902 235 A HA -0.221 4.102 4.320 0.006 0.000 0.217 235 A C 2.469 180.059 177.584 0.011 0.000 1.181 235 A CA 2.148 54.201 52.037 0.027 0.000 0.623 235 A CB -0.806 18.215 19.000 0.034 0.000 0.818 235 A HN 0.358 nan 8.150 nan 0.000 0.443 236 S N 0.025 115.734 115.700 0.014 0.000 2.356 236 S HA -0.157 4.316 4.470 0.006 0.000 0.223 236 S C 1.939 176.540 174.600 0.002 0.000 1.032 236 S CA 1.494 59.699 58.200 0.007 0.000 1.005 236 S CB -0.492 62.715 63.200 0.012 0.000 0.867 236 S HN 0.672 nan 8.310 nan 0.000 0.449 237 N N 1.618 120.320 118.700 0.005 0.000 2.244 237 N HA 0.077 4.821 4.740 0.006 0.000 0.183 237 N C 0.625 176.132 175.510 -0.004 0.000 1.016 237 N CA 0.802 53.853 53.050 0.001 0.000 0.866 237 N CB -0.603 37.886 38.487 0.004 0.000 0.980 237 N HN 0.438 nan 8.380 nan 0.000 0.430 238 A N 0.343 123.161 122.820 -0.004 0.000 2.272 238 A HA 0.493 4.817 4.320 0.006 0.000 0.275 238 A C 0.555 178.122 177.584 -0.029 0.000 1.096 238 A CA -0.198 51.832 52.037 -0.012 0.000 0.822 238 A CB 0.335 19.332 19.000 -0.004 0.000 1.088 238 A HN 0.250 nan 8.150 nan 0.000 0.495 239 T N -0.791 113.738 114.554 -0.041 0.000 2.876 239 T HA 0.687 5.041 4.350 0.006 0.000 0.289 239 T C -3.003 171.634 174.700 -0.104 0.000 1.014 239 T CA -1.734 60.322 62.100 -0.073 0.000 0.986 239 T CB 1.289 70.120 68.868 -0.062 0.000 1.021 239 T HN 0.372 nan 8.240 nan 0.000 0.458 240 P HA 0.424 nan 4.420 nan 0.000 0.269 240 P C -0.252 176.949 177.300 -0.164 0.000 1.209 240 P CA -0.341 62.595 63.100 -0.274 0.000 0.776 240 P CB 0.198 31.417 31.700 -0.802 0.000 0.876 241 A N 4.822 127.610 122.820 -0.054 0.000 2.406 241 A HA 0.381 4.705 4.320 0.006 0.000 0.243 241 A C -1.849 175.746 177.584 0.019 0.000 1.082 241 A CA -0.894 51.144 52.037 0.001 0.000 0.786 241 A CB -1.222 17.803 19.000 0.042 0.000 1.029 241 A HN 0.462 nan 8.150 nan 0.000 0.495 242 P HA 0.215 nan 4.420 nan 0.000 0.268 242 P C -0.488 176.820 177.300 0.015 0.000 1.205 242 P CA 0.070 63.182 63.100 0.020 0.000 0.771 242 P CB 0.330 32.035 31.700 0.008 0.000 0.858 243 L N 3.767 124.999 121.223 0.015 0.000 2.464 243 L HA 0.240 4.583 4.340 0.006 0.000 0.264 243 L C -1.654 175.140 176.870 -0.126 0.000 1.199 243 L CA -1.843 52.955 54.840 -0.070 0.000 0.818 243 L CB -0.831 41.228 42.059 0.000 0.000 1.102 243 L HN 0.261 nan 8.230 nan 0.000 0.473 244 P HA 0.038 nan 4.420 nan 0.000 0.272 244 P C -0.539 176.766 177.300 0.009 0.000 1.223 244 P CA -0.265 62.690 63.100 -0.243 0.000 0.784 244 P CB 0.416 31.777 31.700 -0.566 0.000 0.923 245 D N -0.639 119.796 120.400 0.058 0.000 2.328 245 D HA -0.031 4.612 4.640 0.006 0.000 0.221 245 D C 0.395 176.787 176.300 0.154 0.000 1.072 245 D CA 0.004 54.067 54.000 0.105 0.000 0.850 245 D CB -0.555 40.281 40.800 0.061 0.000 0.922 245 D HN 0.514 nan 8.370 nan 0.000 0.516 246 E N 1.099 121.432 120.200 0.221 0.000 2.415 246 E HA 0.117 4.470 4.350 0.006 0.000 0.262 246 E C -0.472 176.255 176.600 0.212 0.000 1.038 246 E CA -0.249 56.281 56.400 0.217 0.000 0.921 246 E CB 0.522 30.377 29.700 0.259 0.000 0.950 246 E HN 0.135 nan 8.360 nan 0.000 0.438 247 T N 2.201 116.846 114.554 0.152 0.000 2.771 247 T HA 0.563 4.916 4.350 0.006 0.000 0.281 247 T C -0.763 174.046 174.700 0.182 0.000 0.982 247 T CA -0.809 61.366 62.100 0.125 0.000 0.978 247 T CB 0.488 69.405 68.868 0.082 0.000 0.930 247 T HN 0.421 nan 8.240 nan 0.000 0.447 248 F N 2.579 122.490 119.950 -0.065 0.000 2.619 248 F HA 0.684 5.215 4.527 0.005 0.000 0.308 248 F C -2.087 173.665 175.800 -0.081 0.000 1.097 248 F CA -1.763 56.191 58.000 -0.078 0.000 0.953 248 F CB 1.458 40.380 39.000 -0.131 0.000 1.287 248 F HN 0.605 nan 8.300 nan 0.000 0.446 249 I N 4.512 124.623 120.570 -0.764 0.000 2.339 249 I HA 0.248 4.422 4.170 0.006 0.000 0.290 249 I C -0.201 175.361 176.117 -0.926 0.000 0.994 249 I CA -0.627 60.311 61.300 -0.603 0.000 1.191 249 I CB 1.164 38.945 38.000 -0.365 0.000 1.343 249 I HN 0.483 nan 8.210 nan 0.000 0.458 250 D N 7.837 127.952 120.400 -0.476 0.000 2.443 250 D HA 0.058 4.702 4.640 0.006 0.000 0.239 250 D C -1.630 174.563 176.300 -0.179 0.000 1.136 250 D CA -1.120 52.739 54.000 -0.234 0.000 0.879 250 D CB 1.787 42.622 40.800 0.058 0.000 1.195 250 D HN 0.255 nan 8.370 nan 0.000 0.443 251 P HA -0.040 nan 4.420 nan 0.000 0.218 251 P C 0.482 177.776 177.300 -0.010 0.000 1.149 251 P CA 0.824 63.908 63.100 -0.026 0.000 0.817 251 P CB 0.323 32.058 31.700 0.059 0.000 0.785 252 N N -1.677 117.048 118.700 0.042 0.000 2.235 252 N HA 0.132 4.876 4.740 0.006 0.000 0.209 252 N C 1.091 176.477 175.510 -0.206 0.000 1.122 252 N CA 0.798 53.835 53.050 -0.022 0.000 0.845 252 N CB 0.367 38.919 38.487 0.109 0.000 1.004 252 N HN 0.094 nan 8.380 nan 0.000 0.499 253 G N 0.625 109.334 108.800 -0.151 0.000 2.179 253 G HA2 -0.287 3.677 3.960 0.006 0.000 0.260 253 G HA3 -0.287 3.677 3.960 0.006 0.000 0.260 253 G C -0.005 174.766 174.900 -0.215 0.000 0.977 253 G CA -0.285 44.693 45.100 -0.202 0.000 0.641 253 G HN 0.244 nan 8.290 nan 0.000 0.533 254 F N 1.296 121.221 119.950 -0.041 0.000 2.518 254 F HA 0.543 5.073 4.527 0.006 0.000 0.359 254 F C 0.810 176.585 175.800 -0.042 0.000 1.118 254 F CA 1.133 59.113 58.000 -0.033 0.000 1.287 254 F CB 0.791 39.779 39.000 -0.020 0.000 1.132 254 F HN 0.471 nan 8.300 nan 0.000 0.587 255 K N 1.407 121.906 120.400 0.165 0.000 2.480 255 K HA 0.874 5.198 4.320 0.006 0.000 0.258 255 K C -0.809 175.826 176.600 0.059 0.000 0.990 255 K CA -0.637 55.689 56.287 0.065 0.000 0.857 255 K CB 0.845 33.357 32.500 0.019 0.000 1.384 255 K HN 0.963 nan 8.250 nan 0.000 0.446 256 A N -0.328 122.508 122.820 0.027 0.000 2.511 256 A HA 0.527 4.851 4.320 0.006 0.000 0.242 256 A C 1.615 179.215 177.584 0.027 0.000 1.069 256 A CA 1.373 53.425 52.037 0.024 0.000 0.763 256 A CB -0.842 18.174 19.000 0.026 0.000 1.001 256 A HN 2.593 nan 8.150 nan 0.000 0.498 257 G N 1.743 110.557 108.800 0.023 0.000 2.217 257 G HA2 -0.190 3.774 3.960 0.006 0.000 0.246 257 G HA3 -0.190 3.774 3.960 0.006 0.000 0.246 257 G C -0.047 174.872 174.900 0.032 0.000 0.990 257 G CA 0.266 45.379 45.100 0.023 0.000 0.627 257 G HN 0.840 nan 8.290 nan 0.000 0.522 258 D N 1.387 121.820 120.400 0.053 0.000 2.362 258 D HA 0.527 5.170 4.640 0.006 0.000 0.242 258 D C 0.729 177.064 176.300 0.059 0.000 1.132 258 D CA 0.964 55.011 54.000 0.079 0.000 0.907 258 D CB 0.811 41.713 40.800 0.170 0.000 1.195 258 D HN 0.759 nan 8.370 nan 0.000 0.429 259 K N 0.701 121.136 120.400 0.058 0.000 2.234 259 K HA 0.558 4.882 4.320 0.006 0.000 0.277 259 K C -0.505 176.119 176.600 0.040 0.000 1.038 259 K CA -0.677 55.631 56.287 0.035 0.000 0.888 259 K CB 1.048 33.565 32.500 0.028 0.000 1.091 259 K HN 0.303 nan 8.250 nan 0.000 0.467 260 V N 0.183 120.098 119.914 0.001 0.000 3.130 260 V HA 0.892 5.016 4.120 0.006 0.000 0.310 260 V C -0.548 175.512 176.094 -0.056 0.000 1.158 260 V CA -0.791 61.486 62.300 -0.039 0.000 1.029 260 V CB 2.181 33.931 31.823 -0.122 0.000 1.057 260 V HN 1.182 nan 8.190 nan 0.000 0.436 261 A N 2.870 125.642 122.820 -0.081 0.000 2.401 261 A HA 0.939 5.262 4.320 0.006 0.000 0.310 261 A C -1.220 176.272 177.584 -0.152 0.000 1.075 261 A CA -0.540 51.447 52.037 -0.084 0.000 0.746 261 A CB 1.302 20.275 19.000 -0.045 0.000 1.277 261 A HN 0.669 nan 8.150 nan 0.000 0.425 262 I N 1.126 121.581 120.570 -0.193 0.000 2.498 262 I HA 0.641 4.814 4.170 0.006 0.000 0.290 262 I C 0.147 176.125 176.117 -0.230 0.000 1.032 262 I CA -0.463 60.651 61.300 -0.310 0.000 1.073 262 I CB 2.085 39.698 38.000 -0.644 0.000 1.251 262 I HN 0.799 nan 8.210 nan 0.000 0.426 263 A N 4.230 126.979 122.820 -0.119 0.000 2.454 263 A HA 0.896 5.220 4.320 0.006 0.000 0.302 263 A C -0.501 177.065 177.584 -0.030 0.000 1.079 263 A CA -0.646 51.378 52.037 -0.023 0.000 0.731 263 A CB 1.640 20.623 19.000 -0.028 0.000 1.299 263 A HN 0.789 nan 8.150 nan 0.000 0.413 264 A N 0.608 123.370 122.820 -0.097 0.000 2.462 264 A HA 0.454 4.777 4.320 0.006 0.000 0.243 264 A C 1.177 178.590 177.584 -0.285 0.000 1.076 264 A CA 0.096 51.822 52.037 -0.517 0.000 0.773 264 A CB 0.107 18.893 19.000 -0.357 0.000 1.010 264 A HN 1.394 nan 8.150 nan 0.000 0.493 265 V N 2.531 122.257 119.914 -0.312 0.000 2.407 265 V HA -0.228 3.895 4.120 0.006 0.000 0.248 265 V C 2.769 178.790 176.094 -0.122 0.000 1.055 265 V CA 3.031 65.234 62.300 -0.162 0.000 1.049 265 V CB -1.269 30.474 31.823 -0.134 0.000 0.662 265 V HN 1.061 nan 8.190 nan 0.000 0.455 266 D N -2.574 117.741 120.400 -0.141 0.000 2.117 266 D HA -0.139 4.505 4.640 0.006 0.000 0.197 266 D C 1.129 177.379 176.300 -0.083 0.000 0.987 266 D CA 1.769 55.710 54.000 -0.098 0.000 0.829 266 D CB -0.407 40.334 40.800 -0.098 0.000 0.961 266 D HN 0.749 nan 8.370 nan 0.000 0.460 267 Y N 0.050 120.296 120.300 -0.091 0.000 2.748 267 Y HA 0.644 5.197 4.550 0.006 0.000 0.359 267 Y C 1.757 177.630 175.900 -0.046 0.000 1.030 267 Y CA -0.209 57.851 58.100 -0.066 0.000 1.169 267 Y CB 0.571 38.986 38.460 -0.074 0.000 1.127 267 Y HN 0.280 nan 8.280 nan 0.000 0.644 268 G N -0.169 108.605 108.800 -0.043 0.000 2.498 268 G HA2 -0.092 3.872 3.960 0.006 0.000 0.219 268 G HA3 -0.092 3.872 3.960 0.006 0.000 0.219 268 G C 1.582 176.473 174.900 -0.016 0.000 1.119 268 G CA 1.570 46.652 45.100 -0.031 0.000 0.766 268 G HN 0.605 nan 8.290 nan 0.000 0.552 269 V N 1.063 120.966 119.914 -0.019 0.000 2.295 269 V HA -0.114 4.010 4.120 0.006 0.000 0.246 269 V C 1.691 177.786 176.094 0.001 0.000 1.049 269 V CA 1.700 63.992 62.300 -0.013 0.000 1.024 269 V CB -0.348 31.462 31.823 -0.023 0.000 0.648 269 V HN 0.550 nan 8.190 nan 0.000 0.447 270 E N 1.062 121.269 120.200 0.011 0.000 2.392 270 E HA 0.453 4.806 4.350 0.006 0.000 0.307 270 E C 0.172 176.822 176.600 0.084 0.000 1.505 270 E CA -0.099 56.326 56.400 0.042 0.000 1.716 270 E CB 0.144 29.865 29.700 0.035 0.000 1.450 270 E HN 0.528 nan 8.360 nan 0.000 0.484 271 A N 1.090 123.939 122.820 0.048 0.000 2.386 271 A HA 0.310 4.633 4.320 0.006 0.000 0.248 271 A C 0.137 177.751 177.584 0.051 0.000 1.082 271 A CA -0.359 51.699 52.037 0.035 0.000 0.789 271 A CB 0.734 19.734 19.000 0.001 0.000 1.025 271 A HN 0.264 nan 8.150 nan 0.000 0.490 272 V N 1.264 121.197 119.914 0.032 0.000 2.448 272 V HA 0.661 4.784 4.120 0.006 0.000 0.295 272 V C 0.397 176.502 176.094 0.019 0.000 1.025 272 V CA 0.108 62.447 62.300 0.065 0.000 0.859 272 V CB 1.063 32.987 31.823 0.169 0.000 0.988 272 V HN 1.195 nan 8.190 nan 0.000 0.431 273 E N 2.061 122.276 120.200 0.025 0.000 2.202 273 E HA 0.895 5.248 4.350 0.006 0.000 0.272 273 E C 0.190 176.796 176.600 0.010 0.000 0.951 273 E CA -0.099 56.305 56.400 0.007 0.000 0.813 273 E CB 2.019 31.725 29.700 0.009 0.000 1.151 273 E HN 1.493 nan 8.360 nan 0.000 0.398 274 G N -0.204 108.594 108.800 -0.003 0.000 2.325 274 G HA2 0.381 4.344 3.960 0.006 0.000 0.295 274 G HA3 0.381 4.344 3.960 0.006 0.000 0.295 274 G C -1.374 173.516 174.900 -0.016 0.000 1.274 274 G CA -0.177 44.920 45.100 -0.005 0.000 0.857 274 G HN 0.676 nan 8.290 nan 0.000 0.499 275 E N 0.477 120.663 120.200 -0.023 0.000 2.151 275 E HA 0.461 4.814 4.350 0.006 0.000 0.275 275 E C 0.050 176.617 176.600 -0.055 0.000 0.936 275 E CA -0.705 55.680 56.400 -0.025 0.000 0.777 275 E CB 1.325 31.019 29.700 -0.011 0.000 1.108 275 E HN 0.444 nan 8.360 nan 0.000 0.401 279 T N 3.776 117.946 114.554 -0.640 0.000 2.848 279 T HA 0.843 5.196 4.350 0.006 0.000 0.285 279 T C -0.543 173.694 174.700 -0.771 0.000 0.995 279 T CA 0.189 62.044 62.100 -0.408 0.000 0.970 279 T CB 1.091 69.933 68.868 -0.043 0.000 0.976 279 T HN 1.224 nan 8.240 nan 0.000 0.441 280 G N 3.060 111.497 108.800 -0.604 0.000 2.727 280 G HA2 0.424 4.387 3.960 0.006 0.000 0.289 280 G HA3 0.424 4.387 3.960 0.006 0.000 0.289 280 G C 0.318 174.679 174.900 -0.898 0.000 1.418 280 G CA -0.759 43.908 45.100 -0.722 0.000 0.818 280 G HN 0.675 nan 8.290 nan 0.000 0.486 281 R N -0.572 119.450 120.500 -0.797 0.000 2.081 281 R HA -0.011 4.333 4.340 0.006 0.000 0.235 281 R C 1.632 177.796 176.300 -0.227 0.000 1.131 281 R CA 1.454 57.235 56.100 -0.530 0.000 0.960 281 R CB 0.142 30.279 30.300 -0.271 0.000 0.856 281 R HN 0.448 nan 8.270 nan 0.000 0.436 282 E N -0.459 119.664 120.200 -0.128 0.000 2.460 282 E HA 0.104 4.458 4.350 0.006 0.000 0.200 282 E C -0.265 176.331 176.600 -0.007 0.000 1.011 282 E CA 0.221 56.589 56.400 -0.053 0.000 0.912 282 E CB 0.876 30.550 29.700 -0.043 0.000 0.953 282 E HN 0.279 nan 8.360 nan 0.000 0.494 283 E N 0.311 120.527 120.200 0.028 0.000 2.366 283 E HA 0.453 4.807 4.350 0.006 0.000 0.278 283 E C -1.465 175.219 176.600 0.140 0.000 0.923 283 E CA -0.460 56.004 56.400 0.107 0.000 0.761 283 E CB 1.717 31.519 29.700 0.170 0.000 1.231 283 E HN -0.109 nan 8.360 nan 0.000 0.443 284 L N 4.235 125.514 121.223 0.093 0.000 2.362 284 L HA 0.594 4.937 4.340 0.006 0.000 0.275 284 L C -0.603 176.279 176.870 0.020 0.000 0.998 284 L CA -0.671 54.214 54.840 0.075 0.000 0.820 284 L CB 1.648 43.711 42.059 0.006 0.000 1.270 284 L HN 0.419 nan 8.230 nan 0.000 0.415 285 I N 4.405 124.961 120.570 -0.023 0.000 2.433 285 I HA 0.532 4.705 4.170 0.006 0.000 0.292 285 I C -0.772 175.184 176.117 -0.268 0.000 1.001 285 I CA -0.651 60.478 61.300 -0.284 0.000 1.119 285 I CB 2.198 39.958 38.000 -0.400 0.000 1.289 285 I HN 0.477 nan 8.210 nan 0.000 0.438 286 L N 6.190 127.227 121.223 -0.309 0.000 2.408 286 L HA 0.617 4.960 4.340 0.006 0.000 0.268 286 L C -1.016 175.715 176.870 -0.231 0.000 0.986 286 L CA -0.638 54.082 54.840 -0.201 0.000 0.820 286 L CB 2.387 44.418 42.059 -0.047 0.000 1.303 286 L HN 0.701 nan 8.230 nan 0.000 0.411 287 R N 4.728 125.125 120.500 -0.171 0.000 2.346 287 R HA 0.613 4.956 4.340 0.006 0.000 0.311 287 R C -1.178 175.128 176.300 0.010 0.000 0.983 287 R CA -0.518 55.556 56.100 -0.042 0.000 0.880 287 R CB 1.113 31.410 30.300 -0.006 0.000 1.100 287 R HN 0.925 nan 8.270 nan 0.000 0.453 288 R N 1.544 122.069 120.500 0.042 0.000 2.774 288 R HA 0.371 4.714 4.340 0.006 0.000 0.272 288 R C -1.440 174.881 176.300 0.035 0.000 1.000 288 R CA -1.045 55.074 56.100 0.031 0.000 0.906 288 R CB 1.640 31.956 30.300 0.026 0.000 1.227 288 R HN 0.512 nan 8.270 nan 0.000 0.468 289 E N 1.284 121.500 120.200 0.027 0.000 2.176 289 E HA 0.213 4.567 4.350 0.006 0.000 0.267 289 E C -1.604 175.007 176.600 0.019 0.000 0.893 289 E CA -0.678 55.736 56.400 0.022 0.000 0.761 289 E CB 1.826 31.538 29.700 0.020 0.000 1.133 289 E HN 0.604 nan 8.360 nan 0.000 0.409 290 D N 2.680 123.091 120.400 0.017 0.000 2.252 290 D HA 0.226 4.869 4.640 0.006 0.000 0.245 290 D C 0.666 176.975 176.300 0.015 0.000 1.009 290 D CA -0.509 53.502 54.000 0.017 0.000 0.870 290 D CB 1.156 41.967 40.800 0.018 0.000 1.251 290 D HN 0.344 nan 8.370 nan 0.000 0.460 291 N N 1.681 120.391 118.700 0.015 0.000 2.084 291 N HA -0.097 4.646 4.740 0.006 0.000 0.190 291 N C 1.414 176.933 175.510 0.014 0.000 1.030 291 N CA 1.137 54.196 53.050 0.014 0.000 0.849 291 N CB -0.014 38.481 38.487 0.014 0.000 1.012 291 N HN 0.416 nan 8.380 nan 0.000 0.423 292 R N 0.386 120.896 120.500 0.016 0.000 2.062 292 R HA 0.153 4.496 4.340 0.006 0.000 0.229 292 R C 2.004 178.315 176.300 0.018 0.000 1.128 292 R CA 1.346 57.457 56.100 0.018 0.000 0.960 292 R CB -0.262 30.051 30.300 0.021 0.000 0.855 292 R HN 0.134 nan 8.270 nan 0.000 0.432 293 A N 0.344 123.176 122.820 0.019 0.000 2.178 293 A HA 0.361 4.685 4.320 0.006 0.000 0.211 293 A C 1.068 178.659 177.584 0.012 0.000 1.157 293 A CA 0.693 52.741 52.037 0.018 0.000 0.780 293 A CB -0.295 18.717 19.000 0.020 0.000 0.828 293 A HN 0.448 nan 8.150 nan 0.000 0.476 294 G N -1.402 107.404 108.800 0.011 0.000 2.542 294 G HA2 -0.120 3.843 3.960 0.006 0.000 0.235 294 G HA3 -0.120 3.843 3.960 0.006 0.000 0.235 294 G C -0.167 174.737 174.900 0.006 0.000 1.286 294 G CA -0.362 44.742 45.100 0.006 0.000 0.904 294 G HN 0.845 nan 8.290 nan 0.000 0.577 295 V N 0.157 120.070 119.914 -0.001 0.000 2.555 295 V HA 0.538 4.662 4.120 0.006 0.000 0.286 295 V C 0.754 176.840 176.094 -0.013 0.000 1.044 295 V CA -0.038 62.262 62.300 0.000 0.000 1.026 295 V CB 1.023 32.840 31.823 -0.010 0.000 0.981 295 V HN 0.990 nan 8.190 nan 0.000 0.480 296 V N 4.111 124.038 119.914 0.022 0.000 2.971 296 V HA 0.508 4.632 4.120 0.006 0.000 0.309 296 V C -1.184 174.994 176.094 0.141 0.000 1.130 296 V CA -0.746 61.569 62.300 0.025 0.000 0.964 296 V CB 2.521 34.353 31.823 0.016 0.000 1.029 296 V HN 0.897 nan 8.190 nan 0.000 0.427 297 H N 2.270 121.285 119.070 -0.091 0.000 2.481 297 H HA 0.698 5.257 4.556 0.005 0.000 0.333 297 H C -0.650 174.524 175.328 -0.256 0.000 1.066 297 H CA -0.535 55.398 56.048 -0.192 0.000 1.209 297 H CB 1.876 31.509 29.762 -0.216 0.000 1.445 297 H HN 0.334 nan 8.280 nan 0.000 0.488 298 V N 5.127 124.882 119.914 -0.265 0.000 2.448 298 V HA 0.260 4.383 4.120 0.006 0.000 0.295 298 V C -0.054 175.669 176.094 -0.619 0.000 1.025 298 V CA -0.804 61.278 62.300 -0.363 0.000 0.859 298 V CB 1.189 32.838 31.823 -0.289 0.000 0.988 298 V HN 0.797 nan 8.190 nan 0.000 0.431 299 H N 4.558 123.159 119.070 -0.780 0.000 2.466 299 H HA 0.600 5.160 4.556 0.006 0.000 0.338 299 H C -1.446 173.361 175.328 -0.870 0.000 1.091 299 H CA -0.384 55.265 56.048 -0.666 0.000 1.207 299 H CB 1.808 31.215 29.762 -0.593 0.000 1.466 299 H HN 0.473 nan 8.280 nan 0.000 0.493 300 F N 2.615 122.399 119.950 -0.277 0.000 2.576 300 F HA 0.311 4.840 4.527 0.004 0.000 0.313 300 F C -2.225 173.369 175.800 -0.343 0.000 1.078 300 F CA -2.461 55.225 58.000 -0.523 0.000 0.921 300 F CB 2.047 40.594 39.000 -0.754 0.000 1.232 300 F HN 0.359 nan 8.300 nan 0.000 0.459 301 P HA 0.265 nan 4.420 nan 0.000 0.276 301 P C 0.140 177.465 177.300 0.042 0.000 1.244 301 P CA -0.361 62.733 63.100 -0.010 0.000 0.801 301 P CB 1.240 32.973 31.700 0.056 0.000 1.006 302 R N 0.396 120.929 120.500 0.055 0.000 2.081 302 R HA 0.013 4.356 4.340 0.006 0.000 0.235 302 R C 0.765 177.153 176.300 0.146 0.000 1.131 302 R CA 0.846 56.994 56.100 0.079 0.000 0.960 302 R CB -0.608 29.723 30.300 0.050 0.000 0.856 302 R HN 0.465 nan 8.270 nan 0.000 0.436 303 L N 1.020 122.333 121.223 0.149 0.000 2.410 303 L HA 0.096 4.440 4.340 0.006 0.000 0.273 303 L C 1.183 178.193 176.870 0.233 0.000 1.144 303 L CA 0.482 55.413 54.840 0.152 0.000 0.863 303 L CB 0.613 42.739 42.059 0.111 0.000 1.140 303 L HN 0.538 nan 8.230 nan 0.000 0.463 304 G N 2.610 111.479 108.800 0.114 0.000 2.159 304 G HA2 -0.288 3.675 3.960 0.006 0.000 0.256 304 G HA3 -0.288 3.675 3.960 0.006 0.000 0.256 304 G C -0.226 174.503 174.900 -0.284 0.000 0.977 304 G CA -0.285 44.785 45.100 -0.052 0.000 0.652 304 G HN 0.447 nan 8.290 nan 0.000 0.531 305 F N -0.489 119.446 119.950 -0.025 0.000 2.588 305 F HA 0.753 5.283 4.527 0.005 0.000 0.314 305 F C 0.370 176.112 175.800 -0.098 0.000 1.069 305 F CA -1.064 56.884 58.000 -0.086 0.000 0.931 305 F CB 1.849 40.760 39.000 -0.149 0.000 1.260 305 F HN 0.097 nan 8.300 nan 0.000 0.465 306 R N 1.680 122.200 120.500 0.033 0.000 2.670 306 R HA 0.827 5.171 4.340 0.006 0.000 0.289 306 R C -2.128 174.121 176.300 -0.084 0.000 0.965 306 R CA -0.594 55.496 56.100 -0.017 0.000 0.899 306 R CB 2.003 32.288 30.300 -0.024 0.000 1.173 306 R HN 0.548 nan 8.270 nan 0.000 0.456 307 V N 3.170 123.013 119.914 -0.118 0.000 2.417 307 V HA 0.382 4.506 4.120 0.006 0.000 0.291 307 V C -0.398 175.607 176.094 -0.149 0.000 1.024 307 V CA -0.688 61.443 62.300 -0.281 0.000 0.861 307 V CB 1.494 32.949 31.823 -0.615 0.000 0.985 307 V HN 0.803 nan 8.190 nan 0.000 0.436 308 E N 2.577 122.713 120.200 -0.106 0.000 2.199 308 E HA 0.614 4.967 4.350 0.006 0.000 0.269 308 E C 0.019 176.683 176.600 0.107 0.000 0.899 308 E CA -0.606 55.828 56.400 0.056 0.000 0.772 308 E CB 1.648 31.358 29.700 0.017 0.000 1.155 308 E HN 0.747 nan 8.360 nan 0.000 0.408 309 K N 2.196 122.759 120.400 0.271 0.000 2.355 309 K HA 0.353 4.676 4.320 0.006 0.000 0.270 309 K C -0.144 176.520 176.600 0.106 0.000 1.003 309 K CA 0.216 56.652 56.287 0.248 0.000 0.957 309 K CB 0.679 33.299 32.500 0.200 0.000 0.939 309 K HN 0.545 nan 8.250 nan 0.000 0.482 310 R N 0.000 120.549 120.500 0.082 0.000 2.786 310 R HA 0.000 4.343 4.340 0.006 0.000 0.208 310 R CA 0.000 56.126 56.100 0.044 0.000 0.921 310 R CB 0.000 30.315 30.300 0.026 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535