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 1k4f_1_A DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGII 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.611 174.600 0.018 0.000 1.055 21 S CA 0.000 58.206 58.200 0.011 0.000 1.107 21 S CB 0.000 63.206 63.200 0.010 0.000 0.593 22 I N 3.525 124.105 120.570 0.018 0.000 2.389 22 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 22 I C 0.237 176.362 176.117 0.015 0.000 0.999 22 I CA -0.521 60.795 61.300 0.025 0.000 1.129 22 I CB 2.099 40.117 38.000 0.029 0.000 1.288 22 I HN 0.575 nan 8.210 nan 0.000 0.444 23 T N 4.970 119.531 114.554 0.012 0.000 2.855 23 T HA 0.260 4.610 4.350 -0.000 0.000 0.281 23 T C -0.484 174.194 174.700 -0.037 0.000 1.007 23 T CA -0.524 61.569 62.100 -0.011 0.000 1.009 23 T CB 1.389 70.248 68.868 -0.015 0.000 0.983 23 T HN 0.674 nan 8.240 nan 0.000 0.455 24 E N 3.282 123.451 120.200 -0.053 0.000 2.338 24 E HA 0.151 4.501 4.350 -0.000 0.000 0.272 24 E C -0.546 175.956 176.600 -0.164 0.000 1.029 24 E CA -0.400 55.950 56.400 -0.083 0.000 0.872 24 E CB 0.428 30.093 29.700 -0.058 0.000 1.015 24 E HN 0.543 nan 8.360 nan 0.000 0.417 25 N N 3.324 121.854 118.700 -0.284 0.000 2.682 25 N HA 0.031 4.771 4.740 -0.000 0.000 0.252 25 N C 0.055 175.312 175.510 -0.422 0.000 1.081 25 N CA -0.175 52.582 53.050 -0.488 0.000 0.844 25 N CB 1.167 39.035 38.487 -1.033 0.000 1.167 25 N HN 0.549 nan 8.380 nan 0.000 0.523 26 T N -1.224 113.198 114.554 -0.221 0.000 3.155 26 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 26 T C 1.551 176.213 174.700 -0.063 0.000 1.160 26 T CA 1.082 63.121 62.100 -0.102 0.000 1.075 26 T CB -0.243 68.592 68.868 -0.055 0.000 0.921 26 T HN 0.349 nan 8.240 nan 0.000 0.533 27 S N -0.787 114.814 115.700 -0.164 0.000 2.607 27 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 27 S C 1.135 175.861 174.600 0.210 0.000 0.969 27 S CA -0.558 57.630 58.200 -0.019 0.000 0.927 27 S CB -0.623 62.553 63.200 -0.040 0.000 0.772 27 S HN 0.679 nan 8.310 nan 0.000 0.533 28 W N 2.008 123.403 121.300 0.159 0.000 3.107 28 W HA 0.431 5.091 4.660 0.000 0.000 0.293 28 W C 1.353 178.059 176.519 0.311 0.000 1.239 28 W CA -1.258 56.214 57.345 0.213 0.000 1.653 28 W CB -1.253 28.401 29.460 0.324 0.000 1.068 28 W HN 0.303 nan 8.180 nan 0.000 0.615 29 N N 1.671 120.638 118.700 0.445 0.000 2.091 29 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 29 N C 1.673 177.387 175.510 0.341 0.000 1.021 29 N CA 1.868 55.148 53.050 0.383 0.000 0.862 29 N CB -0.468 38.130 38.487 0.185 0.000 1.018 29 N HN 0.063 nan 8.380 nan 0.000 0.429 30 K N 1.840 122.376 120.400 0.227 0.000 2.113 30 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 30 K C 1.572 178.237 176.600 0.109 0.000 1.047 30 K CA 1.254 57.627 56.287 0.143 0.000 0.928 30 K CB -0.171 32.388 32.500 0.099 0.000 0.716 30 K HN 0.123 nan 8.250 nan 0.000 0.446 31 E N -0.564 119.686 120.200 0.084 0.000 2.153 31 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 31 E C 1.979 178.479 176.600 -0.165 0.000 0.988 31 E CA 1.116 57.452 56.400 -0.106 0.000 0.811 31 E CB -0.252 29.293 29.700 -0.259 0.000 0.746 31 E HN 0.389 nan 8.360 nan 0.000 0.466 32 F N 0.905 120.904 119.950 0.081 0.000 2.179 32 F HA -0.027 4.500 4.527 0.000 0.000 0.292 32 F C 2.683 178.516 175.800 0.055 0.000 1.089 32 F CA 0.712 58.764 58.000 0.087 0.000 1.295 32 F CB -0.412 38.655 39.000 0.113 0.000 1.041 32 F HN -0.133 nan 8.300 nan 0.000 0.487 33 S N 0.361 116.208 115.700 0.244 0.000 2.359 33 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 33 S C 2.376 177.025 174.600 0.082 0.000 1.035 33 S CA 1.130 59.414 58.200 0.139 0.000 1.018 33 S CB -0.854 62.414 63.200 0.113 0.000 0.876 33 S HN 0.358 nan 8.310 nan 0.000 0.448 34 A N 1.494 124.348 122.820 0.056 0.000 1.997 34 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 34 A C 1.827 179.415 177.584 0.008 0.000 1.172 34 A CA 1.539 53.586 52.037 0.017 0.000 0.645 34 A CB -0.305 18.688 19.000 -0.012 0.000 0.813 34 A HN 0.407 nan 8.150 nan 0.000 0.454 35 E N -1.840 118.370 120.200 0.016 0.000 2.481 35 E HA 0.388 4.738 4.350 -0.000 0.000 0.198 35 E C 0.730 177.354 176.600 0.041 0.000 1.027 35 E CA 0.606 57.012 56.400 0.010 0.000 0.900 35 E CB -0.064 29.627 29.700 -0.014 0.000 0.993 35 E HN 0.948 nan 8.360 nan 0.000 0.482 36 A N 0.569 123.429 122.820 0.065 0.000 2.869 36 A HA -0.174 4.146 4.320 -0.000 0.000 0.280 36 A C 0.304 177.942 177.584 0.091 0.000 1.458 36 A CA 0.611 52.690 52.037 0.070 0.000 0.776 36 A CB -2.251 16.775 19.000 0.043 0.000 1.028 36 A HN 0.073 nan 8.150 nan 0.000 0.547 37 V N 1.266 121.269 119.914 0.147 0.000 2.472 37 V HA 0.385 4.505 4.120 -0.000 0.000 0.290 37 V C 0.288 176.508 176.094 0.210 0.000 1.037 37 V CA -0.819 61.595 62.300 0.189 0.000 0.908 37 V CB 1.693 33.673 31.823 0.261 0.000 0.985 37 V HN 0.558 nan 8.190 nan 0.000 0.454 38 N N 3.771 122.534 118.700 0.105 0.000 2.485 38 N HA 0.678 5.418 4.740 -0.000 0.000 0.243 38 N C 0.121 175.602 175.510 -0.047 0.000 0.987 38 N CA 0.154 53.211 53.050 0.012 0.000 0.940 38 N CB 1.926 40.410 38.487 -0.005 0.000 1.122 38 N HN 0.965 nan 8.380 nan 0.000 0.509 39 G N -0.414 108.292 108.800 -0.157 0.000 2.554 39 G HA2 0.528 4.488 3.960 -0.000 0.000 0.306 39 G HA3 0.528 4.488 3.960 -0.000 0.000 0.306 39 G C -1.802 172.829 174.900 -0.447 0.000 1.320 39 G CA -0.325 44.613 45.100 -0.270 0.000 0.800 39 G HN 0.329 nan 8.290 nan 0.000 0.481 40 V N -0.576 119.121 119.914 -0.361 0.000 2.971 40 V HA 0.840 4.960 4.120 -0.000 0.000 0.309 40 V C -2.006 174.219 176.094 0.218 0.000 1.130 40 V CA -0.907 61.315 62.300 -0.131 0.000 0.964 40 V CB 1.996 33.770 31.823 -0.081 0.000 1.029 40 V HN 1.048 nan 8.190 nan 0.000 0.427 41 F N 5.248 125.412 119.950 0.357 0.000 2.529 41 F HA 0.827 5.354 4.527 -0.000 0.000 0.320 41 F C -0.947 175.101 175.800 0.413 0.000 1.118 41 F CA -0.709 57.575 58.000 0.474 0.000 0.915 41 F CB 2.085 41.399 39.000 0.524 0.000 1.161 41 F HN 0.336 nan 8.300 nan 0.000 0.445 42 V N 7.012 126.788 119.914 -0.230 0.000 2.487 42 V HA 0.561 4.681 4.120 -0.000 0.000 0.298 42 V C -1.335 174.497 176.094 -0.436 0.000 1.028 42 V CA -0.720 61.495 62.300 -0.142 0.000 0.860 42 V CB 1.609 33.455 31.823 0.037 0.000 0.991 42 V HN 0.658 nan 8.190 nan 0.000 0.427 43 L N 6.303 127.419 121.223 -0.179 0.000 2.406 43 L HA 0.788 5.128 4.340 -0.000 0.000 0.272 43 L C -0.803 176.175 176.870 0.180 0.000 0.980 43 L CA 0.107 54.913 54.840 -0.058 0.000 0.831 43 L CB 1.463 43.497 42.059 -0.041 0.000 1.253 43 L HN 0.794 nan 8.230 nan 0.000 0.406 44 c N 3.771 122.506 118.600 0.225 0.000 2.396 44 c HA 0.582 5.152 4.570 -0.000 0.000 0.321 44 c C -0.143 174.088 174.090 0.234 0.000 1.233 44 c CA -1.212 55.256 56.329 0.233 0.000 1.440 44 c CB 1.144 43.784 42.510 0.216 0.000 2.110 44 c HN 0.847 nan 8.230 nan 0.000 0.473 45 K N 2.045 122.533 120.400 0.145 0.000 2.172 45 K HA 0.474 4.794 4.320 -0.000 0.000 0.276 45 K C 0.750 177.294 176.600 -0.093 0.000 1.013 45 K CA 0.137 56.366 56.287 -0.097 0.000 0.913 45 K CB 0.608 33.092 32.500 -0.026 0.000 1.055 45 K HN 0.901 nan 8.250 nan 0.000 0.461 46 S N 0.572 116.138 115.700 -0.224 0.000 1.703 46 S HA -0.279 4.191 4.470 -0.000 0.000 0.232 46 S C 0.004 174.690 174.600 0.143 0.000 0.865 46 S CA 1.792 59.948 58.200 -0.073 0.000 1.462 46 S CB -1.582 61.590 63.200 -0.048 0.000 1.879 46 S HN 0.993 nan 8.310 nan 0.000 0.532 47 S N -0.435 115.364 115.700 0.165 0.000 2.672 47 S HA 0.686 5.156 4.470 -0.000 0.000 0.271 47 S C 0.352 174.990 174.600 0.063 0.000 1.171 47 S CA 0.262 58.538 58.200 0.127 0.000 0.817 47 S CB 1.434 64.654 63.200 0.032 0.000 1.150 47 S HN 0.960 nan 8.310 nan 0.000 0.478 48 S N -0.098 115.553 115.700 -0.081 0.000 2.575 48 S HA 0.064 4.534 4.470 -0.000 0.000 0.215 48 S C 1.405 175.990 174.600 -0.026 0.000 0.966 48 S CA 0.315 58.472 58.200 -0.071 0.000 0.911 48 S CB -0.705 62.394 63.200 -0.168 0.000 0.780 48 S HN 0.881 nan 8.310 nan 0.000 0.514 49 K N 1.843 122.234 120.400 -0.015 0.000 2.283 49 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 49 K C 0.400 177.008 176.600 0.012 0.000 1.048 49 K CA 1.165 57.449 56.287 -0.005 0.000 0.948 49 K CB -0.278 32.219 32.500 -0.004 0.000 0.742 49 K HN 0.423 nan 8.250 nan 0.000 0.458 50 S N 0.397 116.115 115.700 0.029 0.000 2.746 50 S HA 0.472 4.942 4.470 -0.000 0.000 0.273 50 S C -0.665 173.975 174.600 0.067 0.000 1.172 50 S CA -1.119 57.106 58.200 0.041 0.000 1.116 50 S CB 0.621 63.846 63.200 0.040 0.000 1.057 50 S HN 0.242 nan 8.310 nan 0.000 0.483 51 c N 2.591 121.231 118.600 0.067 0.000 2.493 51 c HA 0.981 5.551 4.570 -0.000 0.000 0.326 51 c C 0.803 174.955 174.090 0.102 0.000 1.200 51 c CA -0.455 55.932 56.329 0.098 0.000 1.739 51 c CB 0.921 43.481 42.510 0.084 0.000 2.300 51 c HN 1.090 nan 8.230 nan 0.000 0.500 52 A N 1.596 124.513 122.820 0.162 0.000 2.337 52 A HA 0.920 5.240 4.320 -0.000 0.000 0.331 52 A C -0.291 177.444 177.584 0.253 0.000 1.137 52 A CA -0.255 51.865 52.037 0.138 0.000 0.807 52 A CB 1.408 20.488 19.000 0.133 0.000 1.250 52 A HN 0.896 nan 8.150 nan 0.000 0.468 53 T N -0.536 114.101 114.554 0.139 0.000 2.840 53 T HA 0.313 4.663 4.350 -0.000 0.000 0.317 53 T C 0.356 175.151 174.700 0.158 0.000 1.401 53 T CA -0.069 62.213 62.100 0.303 0.000 1.028 53 T CB 0.988 69.970 68.868 0.190 0.000 1.317 53 T HN 0.792 nan 8.240 nan 0.000 0.495 54 N N 1.498 120.394 118.700 0.326 0.000 2.424 54 N HA 0.042 4.782 4.740 -0.000 0.000 0.178 54 N C -0.218 175.302 175.510 0.017 0.000 1.060 54 N CA 0.343 53.496 53.050 0.171 0.000 0.901 54 N CB 0.370 39.028 38.487 0.285 0.000 0.979 54 N HN 0.592 nan 8.380 nan 0.000 0.451 55 D N 0.377 120.786 120.400 0.015 0.000 2.386 55 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 55 D C 1.061 177.363 176.300 0.003 0.000 1.336 55 D CA -0.418 53.566 54.000 -0.027 0.000 0.976 55 D CB 1.325 42.073 40.800 -0.087 0.000 1.257 55 D HN -0.121 nan 8.370 nan 0.000 0.570 56 L N 2.193 123.416 121.223 0.001 0.000 2.012 56 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 56 L C 2.503 179.379 176.870 0.009 0.000 1.073 56 L CA 1.722 56.567 54.840 0.009 0.000 0.748 56 L CB -0.435 41.624 42.059 0.000 0.000 0.891 56 L HN 0.418 nan 8.230 nan 0.000 0.431 57 A N 0.145 122.964 122.820 -0.001 0.000 1.858 57 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 57 A C 2.430 180.019 177.584 0.009 0.000 1.190 57 A CA 1.926 53.962 52.037 -0.002 0.000 0.617 57 A CB -0.627 18.368 19.000 -0.010 0.000 0.827 57 A HN 0.339 nan 8.150 nan 0.000 0.443 58 R N -0.470 120.037 120.500 0.012 0.000 2.148 58 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 58 R C 2.202 178.546 176.300 0.073 0.000 1.103 58 R CA 1.175 57.302 56.100 0.046 0.000 0.983 58 R CB -0.381 29.927 30.300 0.014 0.000 0.874 58 R HN 0.461 nan 8.270 nan 0.000 0.451 59 A N -0.203 122.650 122.820 0.055 0.000 1.917 59 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 59 A C 1.941 179.579 177.584 0.089 0.000 1.182 59 A CA 2.036 54.120 52.037 0.078 0.000 0.633 59 A CB -0.275 18.768 19.000 0.072 0.000 0.819 59 A HN 0.372 nan 8.150 nan 0.000 0.448 60 S N -1.226 114.509 115.700 0.060 0.000 2.540 60 S HA 0.142 4.612 4.470 -0.000 0.000 0.218 60 S C 0.655 175.271 174.600 0.027 0.000 0.977 60 S CA -0.294 57.935 58.200 0.047 0.000 0.918 60 S CB -0.014 63.200 63.200 0.024 0.000 0.806 60 S HN 0.582 nan 8.310 nan 0.000 0.496 61 K N 2.754 123.165 120.400 0.018 0.000 2.368 61 K HA 0.077 4.397 4.320 -0.000 0.000 0.282 61 K C -0.508 176.011 176.600 -0.135 0.000 1.035 61 K CA 0.033 56.259 56.287 -0.101 0.000 0.973 61 K CB 0.425 32.822 32.500 -0.172 0.000 0.957 61 K HN 0.232 nan 8.250 nan 0.000 0.474 62 E N 3.421 123.514 120.200 -0.178 0.000 2.259 62 E HA 0.122 4.472 4.350 -0.000 0.000 0.281 62 E C -1.097 175.378 176.600 -0.207 0.000 1.027 62 E CA -0.241 56.120 56.400 -0.066 0.000 0.838 62 E CB 0.712 30.401 29.700 -0.018 0.000 1.066 62 E HN 0.403 nan 8.360 nan 0.000 0.401 63 Y N 0.676 121.113 120.300 0.228 0.000 2.570 63 Y HA 0.246 4.796 4.550 -0.000 0.000 0.345 63 Y C -0.086 176.040 175.900 0.376 0.000 1.014 63 Y CA -1.269 56.981 58.100 0.251 0.000 1.063 63 Y CB 1.061 39.625 38.460 0.173 0.000 1.272 63 Y HN 0.417 nan 8.280 nan 0.000 0.477 64 L N 5.806 127.319 121.223 0.483 0.000 2.540 64 L HA 0.101 4.441 4.340 -0.000 0.000 0.276 64 L C -1.578 175.626 176.870 0.557 0.000 1.212 64 L CA -0.819 54.256 54.840 0.392 0.000 0.893 64 L CB 0.597 42.825 42.059 0.282 0.000 1.138 64 L HN 0.435 nan 8.230 nan 0.000 0.491 65 P HA -0.032 nan 4.420 nan 0.000 0.225 65 P C 0.665 178.048 177.300 0.138 0.000 1.156 65 P CA 1.148 64.321 63.100 0.122 0.000 0.787 65 P CB 0.045 31.852 31.700 0.178 0.000 0.802 66 A N 0.355 123.361 122.820 0.309 0.000 5.695 66 A HA -0.261 4.059 4.320 -0.000 0.000 0.297 66 A C 1.781 179.575 177.584 0.351 0.000 1.947 66 A CA 1.621 53.852 52.037 0.324 0.000 0.717 66 A CB -2.402 16.806 19.000 0.348 0.000 1.252 66 A HN 0.192 nan 8.150 nan 0.000 0.378 67 S N 0.335 116.195 115.700 0.267 0.000 2.547 67 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 67 S C 1.829 176.425 174.600 -0.006 0.000 0.980 67 S CA 1.922 60.207 58.200 0.140 0.000 0.941 67 S CB -0.793 62.486 63.200 0.133 0.000 0.763 67 S HN 1.611 nan 8.310 nan 0.000 0.532 68 T N -0.622 113.925 114.554 -0.011 0.000 3.051 68 T HA 0.034 4.384 4.350 -0.000 0.000 0.269 68 T C 0.592 175.221 174.700 -0.119 0.000 1.127 68 T CA 0.153 62.191 62.100 -0.102 0.000 1.107 68 T CB -0.503 68.191 68.868 -0.291 0.000 0.898 68 T HN 0.237 nan 8.240 nan 0.000 0.517 72 P HA -0.122 nan 4.420 nan 0.000 0.218 72 P C 1.039 178.082 177.300 -0.428 0.000 1.149 72 P CA 1.794 64.693 63.100 -0.335 0.000 0.817 72 P CB -0.109 31.105 31.700 -0.810 0.000 0.785 73 N N 0.606 118.808 118.700 -0.830 0.000 2.120 73 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 73 N C 1.851 177.287 175.510 -0.123 0.000 1.024 73 N CA 1.716 54.461 53.050 -0.509 0.000 0.852 73 N CB -0.879 37.268 38.487 -0.567 0.000 1.003 73 N HN 0.011 nan 8.380 nan 0.000 0.424 74 A N 0.695 123.509 122.820 -0.009 0.000 1.902 74 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 74 A C 2.414 180.004 177.584 0.009 0.000 1.181 74 A CA 1.070 53.174 52.037 0.111 0.000 0.623 74 A CB -0.700 18.397 19.000 0.161 0.000 0.818 74 A HN 0.348 nan 8.150 nan 0.000 0.443 75 I N -0.280 120.281 120.570 -0.015 0.000 2.127 75 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 75 I C 2.315 178.405 176.117 -0.045 0.000 1.075 75 I CA 1.538 62.840 61.300 0.003 0.000 1.334 75 I CB -0.395 37.626 38.000 0.035 0.000 1.040 75 I HN 0.298 nan 8.210 nan 0.000 0.405 76 I N 0.744 121.248 120.570 -0.110 0.000 2.226 76 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 76 I C 2.681 178.627 176.117 -0.285 0.000 1.100 76 I CA 1.591 62.648 61.300 -0.404 0.000 1.374 76 I CB -0.920 36.836 38.000 -0.406 0.000 1.057 76 I HN 0.282 nan 8.210 nan 0.000 0.413 77 G N 1.015 109.731 108.800 -0.141 0.000 2.418 77 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 77 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 77 G C 1.718 176.583 174.900 -0.057 0.000 1.158 77 G CA 0.569 45.620 45.100 -0.081 0.000 0.771 77 G HN 0.262 nan 8.290 nan 0.000 0.545 78 L N -0.121 121.074 121.223 -0.048 0.000 2.044 78 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 78 L C 2.937 179.787 176.870 -0.034 0.000 1.075 78 L CA 0.846 55.671 54.840 -0.026 0.000 0.747 78 L CB -0.277 41.775 42.059 -0.011 0.000 0.903 78 L HN 0.083 nan 8.230 nan 0.000 0.435 79 E N -0.078 120.083 120.200 -0.065 0.000 2.118 79 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 79 E C 2.168 178.761 176.600 -0.011 0.000 0.992 79 E CA 1.970 58.349 56.400 -0.034 0.000 0.804 79 E CB -0.319 29.337 29.700 -0.074 0.000 0.741 79 E HN 0.561 nan 8.360 nan 0.000 0.458 80 T N -3.502 111.010 114.554 -0.070 0.000 3.100 80 T HA 0.230 4.580 4.350 -0.000 0.000 0.253 80 T C 1.516 176.219 174.700 0.006 0.000 1.118 80 T CA 0.914 63.010 62.100 -0.006 0.000 1.058 80 T CB 0.349 69.201 68.868 -0.026 0.000 0.953 80 T HN 0.245 nan 8.240 nan 0.000 0.515 81 G N 0.409 109.206 108.800 -0.006 0.000 2.199 81 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 81 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 81 G C 0.949 175.848 174.900 -0.002 0.000 0.982 81 G CA 0.237 45.336 45.100 -0.001 0.000 0.632 81 G HN 0.512 nan 8.290 nan 0.000 0.529 82 V N 0.737 120.651 119.914 -0.001 0.000 2.332 82 V HA 0.007 4.127 4.120 -0.000 0.000 0.248 82 V C 1.723 177.828 176.094 0.018 0.000 1.055 82 V CA 1.963 64.270 62.300 0.011 0.000 1.038 82 V CB -0.215 31.614 31.823 0.010 0.000 0.651 82 V HN 0.520 nan 8.190 nan 0.000 0.450 83 I N 0.875 121.455 120.570 0.017 0.000 2.291 83 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 83 I C 1.376 177.478 176.117 -0.025 0.000 1.050 83 I CA -0.026 61.289 61.300 0.024 0.000 1.245 83 I CB 1.082 39.129 38.000 0.078 0.000 1.405 83 I HN 0.118 nan 8.210 nan 0.000 0.478 84 K N 5.913 126.277 120.400 -0.061 0.000 2.044 84 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 84 K C 0.237 176.810 176.600 -0.045 0.000 1.049 84 K CA 1.956 58.212 56.287 -0.052 0.000 0.927 84 K CB 0.184 32.645 32.500 -0.066 0.000 0.713 84 K HN 0.902 nan 8.250 nan 0.000 0.443 85 N N -3.076 115.585 118.700 -0.064 0.000 3.373 85 N HA -0.104 4.636 4.740 -0.000 0.000 0.275 85 N C -0.037 175.409 175.510 -0.106 0.000 1.489 85 N CA -0.319 52.690 53.050 -0.068 0.000 0.872 85 N CB 0.456 38.913 38.487 -0.050 0.000 1.555 85 N HN 0.058 nan 8.380 nan 0.000 0.500 86 E N -0.693 119.397 120.200 -0.182 0.000 2.265 86 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 86 E C 0.028 176.472 176.600 -0.260 0.000 0.996 86 E CA 1.383 57.639 56.400 -0.241 0.000 0.832 86 E CB -0.467 29.026 29.700 -0.345 0.000 0.756 86 E HN 0.733 nan 8.360 nan 0.000 0.491 87 H N 0.131 119.183 119.070 -0.030 0.000 2.526 87 H HA 0.111 4.667 4.556 -0.000 0.000 0.274 87 H C 0.234 175.503 175.328 -0.098 0.000 0.999 87 H CA -0.209 55.813 56.048 -0.043 0.000 1.157 87 H CB 0.270 30.012 29.762 -0.032 0.000 1.407 87 H HN 0.164 nan 8.280 nan 0.000 0.568 88 Q N 1.673 121.416 119.800 -0.094 0.000 2.286 88 Q HA 0.075 4.415 4.340 -0.000 0.000 0.290 88 Q C -0.863 174.902 176.000 -0.392 0.000 1.049 88 Q CA -0.008 55.621 55.803 -0.291 0.000 0.923 88 Q CB 0.603 29.064 28.738 -0.462 0.000 1.183 88 Q HN 0.096 nan 8.270 nan 0.000 0.383 89 V N 6.132 125.835 119.914 -0.351 0.000 2.398 89 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 89 V C -0.749 175.145 176.094 -0.333 0.000 1.026 89 V CA -0.544 61.618 62.300 -0.230 0.000 0.868 89 V CB 0.752 32.536 31.823 -0.065 0.000 0.982 89 V HN 0.695 nan 8.190 nan 0.000 0.443 90 F N 4.922 124.878 119.950 0.010 0.000 2.368 90 F HA 0.407 4.934 4.527 0.000 0.000 0.362 90 F C 0.956 176.791 175.800 0.059 0.000 1.137 90 F CA -0.676 57.327 58.000 0.005 0.000 1.161 90 F CB 0.559 39.535 39.000 -0.041 0.000 1.265 90 F HN 0.269 nan 8.300 nan 0.000 0.530 91 K N 2.237 122.742 120.400 0.175 0.000 2.326 91 K HA -0.018 4.302 4.320 -0.000 0.000 0.275 91 K C -0.566 176.191 176.600 0.260 0.000 1.018 91 K CA -0.344 56.051 56.287 0.179 0.000 0.962 91 K CB 0.915 33.473 32.500 0.096 0.000 0.953 91 K HN 0.652 nan 8.250 nan 0.000 0.475 92 W N 4.905 126.254 121.300 0.082 0.000 2.331 92 W HA 0.083 4.743 4.660 -0.000 0.000 0.306 92 W C 0.415 176.973 176.519 0.065 0.000 1.162 92 W CA -1.001 56.393 57.345 0.083 0.000 1.232 92 W CB 0.512 30.027 29.460 0.092 0.000 1.235 92 W HN 0.662 nan 8.180 nan 0.000 0.479 93 D N 2.899 123.138 120.400 -0.269 0.000 2.363 93 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 93 D C 1.711 177.568 176.300 -0.739 0.000 1.020 93 D CA 0.732 54.509 54.000 -0.371 0.000 0.892 93 D CB -0.309 40.389 40.800 -0.170 0.000 0.900 93 D HN 0.781 nan 8.370 nan 0.000 0.531 94 G N -0.279 107.457 108.800 -1.772 0.000 2.199 94 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 94 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 94 G C 0.252 174.611 174.900 -0.900 0.000 0.982 94 G CA 0.120 44.083 45.100 -1.896 0.000 0.632 94 G HN 0.356 nan 8.290 nan 0.000 0.529 95 K N 1.216 121.353 120.400 -0.438 0.000 2.237 95 K HA 0.404 4.724 4.320 -0.000 0.000 0.270 95 K C -2.390 174.437 176.600 0.378 0.000 1.015 95 K CA -1.920 54.380 56.287 0.020 0.000 0.949 95 K CB 0.420 32.946 32.500 0.042 0.000 0.976 95 K HN 0.082 nan 8.250 nan 0.000 0.472 96 P HA 0.050 nan 4.420 nan 0.000 0.262 96 P C -0.445 177.039 177.300 0.306 0.000 1.182 96 P CA 0.467 63.754 63.100 0.312 0.000 0.761 96 P CB 0.487 32.295 31.700 0.180 0.000 0.795 97 R N 2.191 122.856 120.500 0.275 0.000 2.740 97 R HA 0.549 4.889 4.340 -0.000 0.000 0.282 97 R C 1.272 177.662 176.300 0.150 0.000 0.969 97 R CA -0.777 55.491 56.100 0.280 0.000 0.918 97 R CB 1.544 32.053 30.300 0.349 0.000 1.175 97 R HN 0.369 nan 8.270 nan 0.000 0.464 98 A N 2.949 125.882 122.820 0.188 0.000 1.971 98 A HA -0.158 4.162 4.320 -0.000 0.000 0.222 98 A C 0.696 178.078 177.584 -0.336 0.000 1.182 98 A CA 1.569 53.585 52.037 -0.035 0.000 0.649 98 A CB -0.238 18.802 19.000 0.066 0.000 0.818 98 A HN 0.547 nan 8.150 nan 0.000 0.458 99 M N -2.311 116.882 119.600 -0.678 0.000 2.465 99 M HA 0.288 4.768 4.480 -0.000 0.000 0.316 99 M C 0.450 176.462 176.300 -0.479 0.000 1.121 99 M CA -0.501 54.335 55.300 -0.774 0.000 0.934 99 M CB 2.138 33.864 32.600 -1.456 0.000 1.692 99 M HN 0.031 nan 8.290 nan 0.000 0.444 100 K N 0.858 121.061 120.400 -0.328 0.000 2.147 100 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 100 K C 1.686 178.146 176.600 -0.232 0.000 1.049 100 K CA 1.652 57.796 56.287 -0.238 0.000 0.936 100 K CB 0.025 32.425 32.500 -0.165 0.000 0.722 100 K HN 0.696 nan 8.250 nan 0.000 0.446 101 Q N -0.605 119.055 119.800 -0.233 0.000 2.500 101 Q HA -0.135 4.205 4.340 -0.000 0.000 0.213 101 Q C 0.784 176.835 176.000 0.085 0.000 0.974 101 Q CA 0.772 56.520 55.803 -0.092 0.000 0.918 101 Q CB -0.020 28.685 28.738 -0.055 0.000 0.980 101 Q HN 0.344 nan 8.270 nan 0.000 0.505 102 W N 1.576 122.779 121.300 -0.161 0.000 3.114 102 W HA 0.244 4.904 4.660 -0.000 0.000 0.279 102 W C 0.016 176.288 176.519 -0.411 0.000 1.277 102 W CA -0.544 56.697 57.345 -0.174 0.000 1.630 102 W CB 0.212 29.617 29.460 -0.093 0.000 1.087 102 W HN 0.163 nan 8.180 nan 0.000 0.637 103 E N 2.261 122.186 120.200 -0.459 0.000 1.972 103 E HA 0.235 4.585 4.350 -0.000 0.000 0.292 103 E C 0.261 176.165 176.600 -1.160 0.000 1.193 103 E CA 0.091 55.626 56.400 -1.443 0.000 1.228 103 E CB -0.352 28.540 29.700 -1.347 0.000 1.167 103 E HN 0.207 nan 8.360 nan 0.000 0.479 104 R N -0.498 119.679 120.500 -0.539 0.000 2.828 104 R HA 0.227 4.567 4.340 -0.000 0.000 0.280 104 R C -1.667 174.733 176.300 0.166 0.000 1.020 104 R CA -1.078 55.014 56.100 -0.013 0.000 0.855 104 R CB 0.344 30.627 30.300 -0.029 0.000 1.278 104 R HN -0.152 nan 8.270 nan 0.000 0.495 105 D N 0.990 121.519 120.400 0.214 0.000 2.414 105 D HA 0.368 5.008 4.640 -0.000 0.000 0.242 105 D C -0.328 176.070 176.300 0.163 0.000 1.129 105 D CA 0.369 54.489 54.000 0.201 0.000 0.885 105 D CB 0.761 41.655 40.800 0.156 0.000 1.198 105 D HN 0.326 nan 8.370 nan 0.000 0.437 106 L N 0.988 122.331 121.223 0.200 0.000 2.409 106 L HA 0.382 4.722 4.340 -0.000 0.000 0.262 106 L C 0.701 177.735 176.870 0.275 0.000 0.992 106 L CA -0.862 54.099 54.840 0.202 0.000 0.817 106 L CB 2.259 44.423 42.059 0.176 0.000 1.350 106 L HN 0.383 nan 8.230 nan 0.000 0.411 107 T N -1.639 113.046 114.554 0.218 0.000 2.824 107 T HA 0.254 4.604 4.350 -0.000 0.000 0.277 107 T C 0.848 175.744 174.700 0.328 0.000 0.975 107 T CA -0.635 61.597 62.100 0.221 0.000 0.966 107 T CB 1.133 70.085 68.868 0.142 0.000 1.054 107 T HN 0.451 nan 8.240 nan 0.000 0.533 108 L N 0.373 121.801 121.223 0.341 0.000 2.012 108 L HA 0.030 4.370 4.340 -0.000 0.000 0.210 108 L C 2.892 179.886 176.870 0.205 0.000 1.073 108 L CA 1.870 56.910 54.840 0.334 0.000 0.748 108 L CB -0.939 41.280 42.059 0.266 0.000 0.891 108 L HN 0.841 nan 8.230 nan 0.000 0.431 109 R N -0.785 119.809 120.500 0.157 0.000 2.081 109 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 109 R C 2.184 178.555 176.300 0.119 0.000 1.131 109 R CA 1.425 57.597 56.100 0.120 0.000 0.960 109 R CB -0.831 29.524 30.300 0.091 0.000 0.856 109 R HN 0.545 nan 8.270 nan 0.000 0.436 110 G N 0.050 108.927 108.800 0.128 0.000 2.446 110 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 110 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 110 G C 1.524 176.498 174.900 0.122 0.000 1.168 110 G CA 0.865 46.036 45.100 0.119 0.000 0.771 110 G HN 0.498 nan 8.290 nan 0.000 0.551 111 A N 0.559 123.455 122.820 0.127 0.000 1.902 111 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 111 A C 2.418 180.093 177.584 0.152 0.000 1.181 111 A CA 1.283 53.380 52.037 0.099 0.000 0.623 111 A CB -0.316 18.671 19.000 -0.022 0.000 0.818 111 A HN 0.388 nan 8.150 nan 0.000 0.443 112 I N -0.635 120.036 120.570 0.168 0.000 2.202 112 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 112 I C 2.650 178.801 176.117 0.056 0.000 1.091 112 I CA 1.026 62.363 61.300 0.060 0.000 1.368 112 I CB -0.342 37.695 38.000 0.061 0.000 1.058 112 I HN 0.322 nan 8.210 nan 0.000 0.410 113 Q N 0.340 120.192 119.800 0.086 0.000 2.135 113 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 113 Q C 2.141 178.211 176.000 0.117 0.000 0.981 113 Q CA 1.806 57.663 55.803 0.091 0.000 0.856 113 Q CB -0.429 28.358 28.738 0.083 0.000 0.902 113 Q HN 0.600 nan 8.270 nan 0.000 0.425 114 V N -3.463 116.540 119.914 0.148 0.000 3.596 114 V HA 0.238 4.358 4.120 -0.000 0.000 0.289 114 V C 0.382 176.673 176.094 0.329 0.000 1.336 114 V CA 0.058 62.501 62.300 0.237 0.000 1.137 114 V CB 0.001 32.000 31.823 0.293 0.000 0.966 114 V HN 0.134 nan 8.190 nan 0.000 0.428 115 S N 0.959 116.755 115.700 0.161 0.000 3.628 115 S HA -0.180 4.290 4.470 -0.000 0.000 0.373 115 S C 0.709 175.225 174.600 -0.141 0.000 0.968 115 S CA 0.540 58.786 58.200 0.077 0.000 1.215 115 S CB -1.610 61.709 63.200 0.198 0.000 0.912 115 S HN 1.750 nan 8.310 nan 0.000 0.495 116 A N 1.046 123.626 122.820 -0.400 0.000 2.906 116 A HA 0.490 4.810 4.320 -0.000 0.000 0.289 116 A C 1.429 178.525 177.584 -0.812 0.000 1.675 116 A CA -0.067 51.258 52.037 -1.186 0.000 1.372 116 A CB -0.199 18.434 19.000 -0.611 0.000 1.091 116 A HN 0.584 nan 8.150 nan 0.000 0.579 117 V N 3.999 123.287 119.914 -1.043 0.000 2.250 117 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 117 V C 0.190 176.178 176.094 -0.177 0.000 1.065 117 V CA 2.811 64.882 62.300 -0.381 0.000 1.039 117 V CB -1.398 30.256 31.823 -0.280 0.000 0.647 117 V HN 0.743 nan 8.190 nan 0.000 0.446 118 P HA -0.128 nan 4.420 nan 0.000 0.217 118 P C 1.838 179.102 177.300 -0.059 0.000 1.148 118 P CA 1.529 64.591 63.100 -0.063 0.000 0.828 118 P CB -0.103 31.610 31.700 0.021 0.000 0.783 119 V N -0.995 118.820 119.914 -0.166 0.000 2.295 119 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 119 V C 2.446 178.295 176.094 -0.410 0.000 1.049 119 V CA 1.785 63.897 62.300 -0.315 0.000 1.024 119 V CB -1.436 30.071 31.823 -0.526 0.000 0.648 119 V HN -0.062 nan 8.190 nan 0.000 0.447 120 F N -0.114 119.694 119.950 -0.237 0.000 2.456 120 F HA -0.065 4.462 4.527 0.000 0.000 0.298 120 F C 2.515 178.331 175.800 0.026 0.000 1.104 120 F CA 0.992 58.888 58.000 -0.174 0.000 1.435 120 F CB -0.272 38.594 39.000 -0.224 0.000 1.078 120 F HN 0.147 nan 8.300 nan 0.000 0.546 121 Q N -0.384 119.577 119.800 0.268 0.000 2.079 121 Q HA -0.250 4.090 4.340 -0.000 0.000 0.200 121 Q C 2.123 178.230 176.000 0.178 0.000 0.974 121 Q CA 1.423 57.417 55.803 0.318 0.000 0.840 121 Q CB -0.241 28.602 28.738 0.175 0.000 0.898 121 Q HN 0.272 nan 8.270 nan 0.000 0.430 122 Q N 1.032 120.878 119.800 0.077 0.000 2.119 122 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 122 Q C 1.714 177.738 176.000 0.040 0.000 0.972 122 Q CA 1.349 57.184 55.803 0.054 0.000 0.847 122 Q CB -0.147 28.611 28.738 0.034 0.000 0.903 122 Q HN 0.402 nan 8.270 nan 0.000 0.433 123 I N 0.035 120.587 120.570 -0.030 0.000 2.179 123 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 123 I C 2.182 178.325 176.117 0.044 0.000 1.088 123 I CA 1.090 62.362 61.300 -0.046 0.000 1.357 123 I CB -0.521 37.348 38.000 -0.219 0.000 1.051 123 I HN 0.289 nan 8.210 nan 0.000 0.409 124 A N 0.846 123.736 122.820 0.116 0.000 1.902 124 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 124 A C 2.383 180.091 177.584 0.207 0.000 1.181 124 A CA 1.520 53.689 52.037 0.219 0.000 0.623 124 A CB -0.587 18.649 19.000 0.393 0.000 0.818 124 A HN 0.324 nan 8.150 nan 0.000 0.443 125 R N -0.381 120.222 120.500 0.173 0.000 2.091 125 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 125 R C 2.092 178.452 176.300 0.100 0.000 1.136 125 R CA 1.672 57.853 56.100 0.134 0.000 0.959 125 R CB -0.344 30.020 30.300 0.106 0.000 0.856 125 R HN 0.682 nan 8.270 nan 0.000 0.437 126 E N 0.124 120.373 120.200 0.081 0.000 2.152 126 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 126 E C 2.054 178.690 176.600 0.061 0.000 0.983 126 E CA 0.905 57.342 56.400 0.061 0.000 0.818 126 E CB 0.104 29.833 29.700 0.048 0.000 0.758 126 E HN 0.082 nan 8.360 nan 0.000 0.467 127 V N 0.491 120.446 119.914 0.069 0.000 2.295 127 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 127 V C 1.128 177.272 176.094 0.083 0.000 1.049 127 V CA 1.397 63.737 62.300 0.066 0.000 1.024 127 V CB -0.978 30.886 31.823 0.067 0.000 0.648 127 V HN 0.532 nan 8.190 nan 0.000 0.447 128 G N -0.406 108.456 108.800 0.103 0.000 2.705 128 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.686 128 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.686 128 G C -0.008 174.943 174.900 0.085 0.000 1.285 128 G CA 0.045 45.199 45.100 0.090 0.000 0.800 128 G HN 0.301 nan 8.290 nan 0.000 0.611 129 E N -0.064 120.173 120.200 0.061 0.000 2.058 129 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 129 E C 2.797 179.398 176.600 0.001 0.000 0.997 129 E CA 1.816 58.227 56.400 0.020 0.000 0.801 129 E CB -0.170 29.533 29.700 0.005 0.000 0.746 129 E HN 0.580 nan 8.360 nan 0.000 0.450 130 V N 0.806 120.727 119.914 0.012 0.000 2.261 130 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 130 V C 2.234 178.336 176.094 0.014 0.000 1.047 130 V CA 2.108 64.409 62.300 0.002 0.000 1.015 130 V CB -0.439 31.387 31.823 0.005 0.000 0.642 130 V HN 0.202 nan 8.190 nan 0.000 0.446 131 R N -1.003 119.531 120.500 0.056 0.000 2.092 131 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 131 R C 2.256 178.664 176.300 0.180 0.000 1.119 131 R CA 1.727 57.902 56.100 0.125 0.000 0.970 131 R CB -0.428 29.977 30.300 0.175 0.000 0.864 131 R HN 0.395 nan 8.270 nan 0.000 0.440 132 M N 1.050 120.719 119.600 0.115 0.000 2.080 132 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 132 M C 2.214 178.531 176.300 0.028 0.000 1.068 132 M CA 1.794 57.155 55.300 0.102 0.000 1.109 132 M CB -0.254 32.397 32.600 0.085 0.000 1.342 132 M HN -0.077 nan 8.290 nan 0.000 0.405 133 Q N 0.317 120.097 119.800 -0.034 0.000 2.061 133 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 133 Q C 2.077 178.034 176.000 -0.071 0.000 0.984 133 Q CA 2.481 58.244 55.803 -0.068 0.000 0.846 133 Q CB -0.430 28.264 28.738 -0.073 0.000 0.902 133 Q HN 0.614 nan 8.270 nan 0.000 0.421 134 K N -1.242 119.106 120.400 -0.087 0.000 2.032 134 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 134 K C 1.883 178.301 176.600 -0.303 0.000 1.048 134 K CA 1.707 57.881 56.287 -0.189 0.000 0.927 134 K CB -0.326 32.029 32.500 -0.242 0.000 0.712 134 K HN 0.309 nan 8.250 nan 0.000 0.441 135 Y N 0.953 121.093 120.300 -0.266 0.000 2.242 135 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 135 Y C 2.019 177.518 175.900 -0.668 0.000 1.137 135 Y CA 1.024 58.785 58.100 -0.565 0.000 1.181 135 Y CB -0.005 38.097 38.460 -0.597 0.000 0.989 135 Y HN 0.023 nan 8.280 nan 0.000 0.527 136 L N -0.080 121.051 121.223 -0.153 0.000 2.201 136 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 136 L C 2.418 179.322 176.870 0.056 0.000 1.105 136 L CA 1.345 56.193 54.840 0.013 0.000 0.775 136 L CB -0.428 41.694 42.059 0.105 0.000 0.913 136 L HN 0.194 nan 8.230 nan 0.000 0.440 137 K N 0.881 121.261 120.400 -0.032 0.000 2.031 137 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 137 K C 2.104 178.709 176.600 0.009 0.000 1.049 137 K CA 1.157 57.439 56.287 -0.008 0.000 0.939 137 K CB 0.138 32.607 32.500 -0.051 0.000 0.717 137 K HN 0.155 nan 8.250 nan 0.000 0.438 138 K N -0.276 120.077 120.400 -0.078 0.000 2.103 138 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 138 K C 1.741 178.500 176.600 0.264 0.000 1.048 138 K CA 1.264 57.548 56.287 -0.004 0.000 0.930 138 K CB -0.102 32.309 32.500 -0.148 0.000 0.716 138 K HN 0.130 nan 8.250 nan 0.000 0.444 139 F N 1.042 121.094 119.950 0.169 0.000 2.780 139 F HA 0.105 4.632 4.527 -0.000 0.000 0.299 139 F C 0.756 176.700 175.800 0.240 0.000 1.146 139 F CA -0.265 57.894 58.000 0.265 0.000 1.428 139 F CB -0.650 38.573 39.000 0.371 0.000 1.115 139 F HN -0.192 nan 8.300 nan 0.000 0.583 140 S N -0.211 115.685 115.700 0.325 0.000 3.631 140 S HA -0.300 4.170 4.470 -0.000 0.000 0.366 140 S C -0.127 174.597 174.600 0.208 0.000 0.993 140 S CA 0.093 58.415 58.200 0.204 0.000 1.167 140 S CB -2.431 60.856 63.200 0.146 0.000 0.909 140 S HN 0.476 nan 8.310 nan 0.000 0.478 141 Y N 2.268 122.644 120.300 0.126 0.000 2.627 141 Y HA 0.437 4.987 4.550 0.000 0.000 0.347 141 Y C 1.240 177.170 175.900 0.050 0.000 1.099 141 Y CA 1.062 59.192 58.100 0.050 0.000 1.408 141 Y CB -0.276 38.220 38.460 0.060 0.000 1.247 141 Y HN 0.648 nan 8.280 nan 0.000 0.506 142 G N 4.604 113.294 108.800 -0.184 0.000 2.582 142 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.288 142 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.288 142 G C 0.809 175.721 174.900 0.020 0.000 1.247 142 G CA 0.610 45.655 45.100 -0.092 0.000 0.972 142 G HN 0.879 nan 8.290 nan 0.000 0.557 143 N N 0.939 119.664 118.700 0.042 0.000 2.461 143 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 143 N C 1.200 176.741 175.510 0.052 0.000 1.134 143 N CA 1.433 54.507 53.050 0.040 0.000 0.878 143 N CB -0.146 38.359 38.487 0.030 0.000 0.972 143 N HN 1.025 nan 8.380 nan 0.000 0.456 144 Q N -1.095 118.763 119.800 0.098 0.000 2.480 144 Q HA -0.270 4.070 4.340 -0.000 0.000 0.265 144 Q C -0.950 175.052 176.000 0.004 0.000 1.072 144 Q CA 0.861 56.715 55.803 0.084 0.000 1.018 144 Q CB -2.477 26.297 28.738 0.060 0.000 1.433 144 Q HN 0.710 nan 8.270 nan 0.000 0.513 145 N N 0.863 119.567 118.700 0.007 0.000 2.437 145 N HA 0.354 5.094 4.740 -0.000 0.000 0.243 145 N C 0.781 176.223 175.510 -0.114 0.000 1.041 145 N CA -0.136 52.891 53.050 -0.039 0.000 0.940 145 N CB 0.454 38.942 38.487 0.001 0.000 1.133 145 N HN 0.396 nan 8.380 nan 0.000 0.506 146 I N 0.986 121.390 120.570 -0.276 0.000 3.941 146 I HA 0.248 4.418 4.170 -0.000 0.000 0.335 146 I C 0.395 176.322 176.117 -0.317 0.000 1.402 146 I CA -0.643 60.272 61.300 -0.642 0.000 1.112 146 I CB 0.002 37.362 38.000 -1.067 0.000 1.043 146 I HN 0.244 nan 8.210 nan 0.000 0.395 147 S N 0.737 116.362 115.700 -0.125 0.000 2.584 147 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 147 S C 1.243 175.852 174.600 0.015 0.000 1.346 147 S CA 0.332 58.504 58.200 -0.046 0.000 1.018 147 S CB 1.062 64.244 63.200 -0.031 0.000 0.899 147 S HN 0.965 nan 8.310 nan 0.000 0.542 148 G N 0.070 108.882 108.800 0.019 0.000 2.213 148 G HA2 0.306 4.266 3.960 -0.000 0.000 0.236 148 G HA3 0.306 4.266 3.960 -0.000 0.000 0.236 148 G C 0.658 175.582 174.900 0.040 0.000 0.991 148 G CA -0.155 44.962 45.100 0.028 0.000 0.629 148 G HN 2.428 nan 8.290 nan 0.000 0.517 149 G N -1.275 107.570 108.800 0.075 0.000 2.163 149 G HA2 0.413 4.373 3.960 -0.000 0.000 0.191 149 G HA3 0.413 4.373 3.960 -0.000 0.000 0.191 149 G C 0.274 175.288 174.900 0.190 0.000 1.517 149 G CA 0.116 45.266 45.100 0.083 0.000 1.024 149 G HN 1.115 nan 8.290 nan 0.000 0.664 150 I N 1.310 122.007 120.570 0.211 0.000 2.530 150 I HA -0.041 4.129 4.170 -0.000 0.000 0.257 150 I C 1.929 178.306 176.117 0.433 0.000 1.179 150 I CA 2.164 63.688 61.300 0.374 0.000 1.440 150 I CB 0.158 38.305 38.000 0.245 0.000 1.087 150 I HN 0.589 nan 8.210 nan 0.000 0.440 151 D N -0.338 120.166 120.400 0.174 0.000 2.368 151 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 151 D C 1.058 177.083 176.300 -0.457 0.000 1.112 151 D CA 0.150 54.178 54.000 0.047 0.000 0.834 151 D CB -0.350 40.487 40.800 0.063 0.000 0.953 151 D HN 0.589 nan 8.370 nan 0.000 0.505 152 K N -0.300 119.767 120.400 -0.555 0.000 2.614 152 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 152 K C 0.700 176.881 176.600 -0.698 0.000 1.338 152 K CA -0.440 55.346 56.287 -0.834 0.000 1.066 152 K CB -1.039 31.216 32.500 -0.408 0.000 1.119 152 K HN 0.045 nan 8.250 nan 0.000 0.609 153 F N 1.055 120.792 119.950 -0.355 0.000 2.269 153 F HA 0.036 4.563 4.527 -0.000 0.000 0.301 153 F C 1.650 177.362 175.800 -0.146 0.000 1.082 153 F CA 0.516 58.418 58.000 -0.164 0.000 1.360 153 F CB -0.753 38.222 39.000 -0.042 0.000 1.041 153 F HN 0.229 nan 8.300 nan 0.000 0.512 154 W N 0.440 121.341 121.300 -0.665 0.000 3.139 154 W HA 0.387 5.046 4.660 -0.000 0.000 0.260 154 W C 0.801 177.202 176.519 -0.197 0.000 1.312 154 W CA -0.039 57.036 57.345 -0.450 0.000 1.606 154 W CB -0.696 28.283 29.460 -0.802 0.000 1.118 154 W HN 0.038 nan 8.180 nan 0.000 0.675 155 L N 1.073 121.874 121.223 -0.703 0.000 2.388 155 L HA 0.212 4.552 4.340 -0.000 0.000 0.209 155 L C 1.956 178.688 176.870 -0.229 0.000 1.061 155 L CA 1.307 55.869 54.840 -0.464 0.000 0.834 155 L CB -0.177 41.491 42.059 -0.652 0.000 1.029 155 L HN 0.178 nan 8.230 nan 0.000 0.473 156 E N -0.767 119.302 120.200 -0.218 0.000 2.744 156 E HA 0.201 4.551 4.350 -0.000 0.000 0.210 156 E C 0.725 177.291 176.600 -0.057 0.000 0.950 156 E CA 0.007 56.342 56.400 -0.109 0.000 1.282 156 E CB 0.125 29.756 29.700 -0.115 0.000 1.123 156 E HN 0.113 nan 8.360 nan 0.000 0.544 157 G N 1.129 109.903 108.800 -0.043 0.000 2.504 157 G HA2 0.071 4.031 3.960 -0.000 0.000 0.257 157 G HA3 0.071 4.031 3.960 -0.000 0.000 0.257 157 G C 0.486 175.420 174.900 0.057 0.000 1.451 157 G CA -0.341 44.777 45.100 0.030 0.000 1.059 157 G HN 0.119 nan 8.290 nan 0.000 0.550 158 Q N -1.032 118.812 119.800 0.074 0.000 2.247 158 Q HA 0.195 4.535 4.340 -0.000 0.000 0.204 158 Q C 0.158 176.209 176.000 0.086 0.000 0.872 158 Q CA -0.591 55.249 55.803 0.062 0.000 0.951 158 Q CB 0.536 29.295 28.738 0.035 0.000 1.099 158 Q HN 0.248 nan 8.270 nan 0.000 0.501 159 L N 2.167 123.472 121.223 0.136 0.000 2.499 159 L HA 0.063 4.403 4.340 -0.000 0.000 0.273 159 L C -0.564 176.409 176.870 0.170 0.000 1.195 159 L CA 0.856 55.797 54.840 0.169 0.000 0.882 159 L CB 0.263 42.483 42.059 0.269 0.000 1.133 159 L HN -0.029 nan 8.230 nan 0.000 0.483 160 R N 6.353 126.941 120.500 0.148 0.000 2.651 160 R HA 0.613 4.953 4.340 -0.000 0.000 0.278 160 R C -1.381 174.982 176.300 0.106 0.000 1.010 160 R CA -0.690 55.497 56.100 0.145 0.000 0.896 160 R CB 1.940 32.285 30.300 0.076 0.000 1.211 160 R HN 0.801 nan 8.270 nan 0.000 0.456 161 I N 0.562 121.220 120.570 0.147 0.000 2.752 161 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 161 I C -0.290 175.983 176.117 0.260 0.000 1.219 161 I CA -0.362 60.954 61.300 0.026 0.000 1.030 161 I CB 2.376 40.184 38.000 -0.320 0.000 1.259 161 I HN 0.810 nan 8.210 nan 0.000 0.423 162 S N 5.075 120.887 115.700 0.188 0.000 2.693 162 S HA 0.624 5.094 4.470 -0.000 0.000 0.276 162 S C 1.033 175.867 174.600 0.390 0.000 1.192 162 S CA 0.033 58.420 58.200 0.313 0.000 0.994 162 S CB 1.740 65.031 63.200 0.151 0.000 1.012 162 S HN 0.841 nan 8.310 nan 0.000 0.550 163 A N 0.884 123.950 122.820 0.409 0.000 1.902 163 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 163 A C 2.124 179.837 177.584 0.215 0.000 1.181 163 A CA 1.658 53.933 52.037 0.397 0.000 0.623 163 A CB -1.377 17.785 19.000 0.271 0.000 0.818 163 A HN 0.790 nan 8.150 nan 0.000 0.443 164 V N 0.534 120.534 119.914 0.143 0.000 2.343 164 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 164 V C 2.326 178.448 176.094 0.046 0.000 1.051 164 V CA 2.264 64.612 62.300 0.079 0.000 1.036 164 V CB -1.076 30.781 31.823 0.058 0.000 0.654 164 V HN 0.774 nan 8.190 nan 0.000 0.451 165 N N -0.755 117.970 118.700 0.041 0.000 2.166 165 N HA -0.207 4.532 4.740 -0.000 0.000 0.186 165 N C 2.000 177.499 175.510 -0.017 0.000 1.019 165 N CA 0.885 53.928 53.050 -0.012 0.000 0.856 165 N CB 0.033 38.482 38.487 -0.063 0.000 0.993 165 N HN 0.477 nan 8.380 nan 0.000 0.426 166 Q N 0.259 120.060 119.800 0.002 0.000 2.050 166 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 166 Q C 2.251 178.291 176.000 0.066 0.000 0.980 166 Q CA 1.105 56.918 55.803 0.018 0.000 0.840 166 Q CB -0.313 28.440 28.738 0.025 0.000 0.898 166 Q HN 0.325 nan 8.270 nan 0.000 0.424 167 V N 1.496 121.430 119.914 0.034 0.000 2.343 167 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 167 V C 2.109 178.089 176.094 -0.190 0.000 1.051 167 V CA 1.858 64.137 62.300 -0.036 0.000 1.036 167 V CB -0.484 31.342 31.823 0.006 0.000 0.654 167 V HN 0.381 nan 8.190 nan 0.000 0.451 168 E N -0.712 119.415 120.200 -0.121 0.000 2.077 168 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 168 E C 2.045 178.554 176.600 -0.153 0.000 0.989 168 E CA 1.670 57.973 56.400 -0.162 0.000 0.800 168 E CB -0.247 29.413 29.700 -0.066 0.000 0.746 168 E HN 0.625 nan 8.360 nan 0.000 0.452 169 F N 1.376 121.215 119.950 -0.185 0.000 2.102 169 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 169 F C 1.888 177.551 175.800 -0.229 0.000 1.105 169 F CA 1.253 59.155 58.000 -0.163 0.000 1.239 169 F CB -0.132 38.824 39.000 -0.074 0.000 0.991 169 F HN -0.093 nan 8.300 nan 0.000 0.474 170 L N 0.117 121.186 121.223 -0.256 0.000 2.141 170 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 170 L C 2.503 179.011 176.870 -0.602 0.000 1.094 170 L CA 1.752 56.368 54.840 -0.374 0.000 0.763 170 L CB -0.840 41.204 42.059 -0.025 0.000 0.908 170 L HN 0.285 nan 8.230 nan 0.000 0.437 171 E N 0.060 119.813 120.200 -0.746 0.000 2.072 171 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 171 E C 2.185 178.476 176.600 -0.516 0.000 0.985 171 E CA 1.413 57.216 56.400 -0.996 0.000 0.801 171 E CB 0.131 29.063 29.700 -1.280 0.000 0.750 171 E HN 0.351 nan 8.360 nan 0.000 0.452 172 S N 0.817 116.231 115.700 -0.476 0.000 2.368 172 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 172 S C 1.821 176.158 174.600 -0.438 0.000 1.030 172 S CA 1.039 59.008 58.200 -0.385 0.000 0.999 172 S CB -0.326 62.666 63.200 -0.346 0.000 0.844 172 S HN 0.291 nan 8.310 nan 0.000 0.459 173 L N 0.954 121.815 121.223 -0.603 0.000 1.994 173 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 173 L C 2.052 178.645 176.870 -0.462 0.000 1.071 173 L CA 1.849 56.349 54.840 -0.565 0.000 0.745 173 L CB -1.099 40.564 42.059 -0.659 0.000 0.892 173 L HN 0.379 nan 8.230 nan 0.000 0.431 174 Y N 0.075 119.933 120.300 -0.737 0.000 2.151 174 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 174 Y C 2.000 177.697 175.900 -0.339 0.000 1.166 174 Y CA 2.097 59.796 58.100 -0.669 0.000 1.163 174 Y CB -0.416 37.589 38.460 -0.759 0.000 0.974 174 Y HN 0.240 nan 8.280 nan 0.000 0.511 175 L N 0.686 121.670 121.223 -0.400 0.000 2.599 175 L HA -0.046 4.294 4.340 -0.000 0.000 0.230 175 L C 0.315 177.009 176.870 -0.292 0.000 1.141 175 L CA 0.644 55.256 54.840 -0.379 0.000 0.877 175 L CB -0.492 41.444 42.059 -0.205 0.000 1.009 175 L HN 0.296 nan 8.230 nan 0.000 0.447 176 N N 0.457 118.986 118.700 -0.284 0.000 2.747 176 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 176 N C 0.553 175.964 175.510 -0.165 0.000 1.107 176 N CA 0.903 53.829 53.050 -0.207 0.000 0.707 176 N CB -1.083 37.303 38.487 -0.169 0.000 1.054 176 N HN 0.468 nan 8.380 nan 0.000 0.555 177 K N 0.005 120.294 120.400 -0.185 0.000 2.374 177 K HA 0.249 4.569 4.320 -0.000 0.000 0.196 177 K C 0.941 177.476 176.600 -0.108 0.000 1.023 177 K CA 0.009 56.217 56.287 -0.132 0.000 1.103 177 K CB 0.562 32.983 32.500 -0.131 0.000 0.848 177 K HN 0.199 nan 8.250 nan 0.000 0.528 178 L N 1.168 122.293 121.223 -0.163 0.000 2.476 178 L HA 0.036 4.376 4.340 -0.000 0.000 0.264 178 L C 0.478 177.386 176.870 0.064 0.000 1.224 178 L CA -0.077 54.693 54.840 -0.116 0.000 0.821 178 L CB 0.796 42.630 42.059 -0.376 0.000 1.101 178 L HN -0.024 nan 8.230 nan 0.000 0.488 179 S N 1.819 117.685 115.700 0.277 0.000 4.120 179 S HA 0.460 4.930 4.470 -0.000 0.000 0.215 179 S C 0.028 174.829 174.600 0.336 0.000 1.347 179 S CA -0.318 58.046 58.200 0.273 0.000 0.889 179 S CB -0.529 62.826 63.200 0.258 0.000 1.585 179 S HN 0.613 nan 8.310 nan 0.000 0.447 180 A N 1.568 124.506 122.820 0.197 0.000 2.610 180 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 180 A C 0.028 177.654 177.584 0.070 0.000 1.086 180 A CA -0.935 51.203 52.037 0.167 0.000 0.677 180 A CB 0.478 19.579 19.000 0.168 0.000 1.278 180 A HN 0.553 nan 8.150 nan 0.000 0.414 181 S N 0.279 116.011 115.700 0.053 0.000 2.573 181 S HA 0.175 4.645 4.470 -0.000 0.000 0.277 181 S C 0.971 175.568 174.600 -0.005 0.000 1.346 181 S CA 0.581 58.793 58.200 0.020 0.000 1.034 181 S CB 0.850 64.061 63.200 0.018 0.000 0.879 181 S HN 0.975 nan 8.310 nan 0.000 0.528 182 K N 1.109 121.497 120.400 -0.019 0.000 2.097 182 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 182 K C 2.095 178.677 176.600 -0.030 0.000 1.049 182 K CA 1.626 57.890 56.287 -0.039 0.000 0.933 182 K CB -0.293 32.181 32.500 -0.044 0.000 0.717 182 K HN 0.864 nan 8.250 nan 0.000 0.442 183 E N 0.476 120.665 120.200 -0.018 0.000 2.049 183 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 183 E C 1.598 178.189 176.600 -0.015 0.000 1.007 183 E CA 1.604 57.996 56.400 -0.014 0.000 0.809 183 E CB -0.021 29.674 29.700 -0.010 0.000 0.749 183 E HN 0.353 nan 8.360 nan 0.000 0.450 184 N N 0.401 119.094 118.700 -0.011 0.000 2.244 184 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 184 N C 1.811 177.312 175.510 -0.014 0.000 1.016 184 N CA 1.098 54.143 53.050 -0.009 0.000 0.866 184 N CB -0.198 38.290 38.487 0.001 0.000 0.980 184 N HN 0.358 nan 8.380 nan 0.000 0.430 185 Q N 0.302 120.084 119.800 -0.031 0.000 2.119 185 Q HA 0.028 4.368 4.340 -0.000 0.000 0.201 185 Q C 2.140 178.128 176.000 -0.020 0.000 0.972 185 Q CA 0.711 56.481 55.803 -0.055 0.000 0.847 185 Q CB -0.060 28.616 28.738 -0.104 0.000 0.903 185 Q HN 0.346 nan 8.270 nan 0.000 0.433 186 L N 0.269 121.485 121.223 -0.011 0.000 2.083 186 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 186 L C 2.263 179.158 176.870 0.042 0.000 1.083 186 L CA 0.911 55.762 54.840 0.020 0.000 0.752 186 L CB -0.311 41.752 42.059 0.007 0.000 0.899 186 L HN 0.258 nan 8.230 nan 0.000 0.433 187 I N -0.964 119.617 120.570 0.018 0.000 2.179 187 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 187 I C 2.388 178.534 176.117 0.048 0.000 1.088 187 I CA 1.129 62.438 61.300 0.015 0.000 1.357 187 I CB -0.225 37.767 38.000 -0.013 0.000 1.051 187 I HN 0.018 nan 8.210 nan 0.000 0.409 188 V N 0.688 120.633 119.914 0.052 0.000 2.427 188 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 188 V C 2.382 178.556 176.094 0.133 0.000 1.051 188 V CA 1.661 64.006 62.300 0.076 0.000 1.048 188 V CB -0.666 31.185 31.823 0.045 0.000 0.666 188 V HN 0.368 nan 8.190 nan 0.000 0.456 189 K N 0.033 120.532 120.400 0.166 0.000 2.057 189 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 189 K C 2.216 179.007 176.600 0.318 0.000 1.049 189 K CA 1.880 58.350 56.287 0.306 0.000 0.931 189 K CB -0.143 32.530 32.500 0.289 0.000 0.714 189 K HN 0.551 nan 8.250 nan 0.000 0.440 190 E N 0.713 121.029 120.200 0.193 0.000 2.110 190 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 190 E C 1.680 178.329 176.600 0.081 0.000 0.988 190 E CA 1.039 57.517 56.400 0.130 0.000 0.804 190 E CB -0.001 29.751 29.700 0.087 0.000 0.745 190 E HN 0.313 nan 8.360 nan 0.000 0.458 191 A N 0.255 123.130 122.820 0.091 0.000 2.119 191 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 191 A C 1.875 179.497 177.584 0.062 0.000 1.153 191 A CA 0.588 52.671 52.037 0.077 0.000 0.692 191 A CB -0.210 18.847 19.000 0.094 0.000 0.799 191 A HN 0.331 nan 8.150 nan 0.000 0.458 192 L N -0.153 121.115 121.223 0.075 0.000 2.607 192 L HA 0.104 4.444 4.340 -0.000 0.000 0.228 192 L C 0.003 176.814 176.870 -0.098 0.000 1.123 192 L CA -0.319 54.541 54.840 0.033 0.000 0.890 192 L CB 0.303 42.409 42.059 0.080 0.000 1.103 192 L HN 0.037 nan 8.230 nan 0.000 0.468 193 V N 0.937 120.732 119.914 -0.199 0.000 2.540 193 V HA -0.051 4.069 4.120 -0.000 0.000 0.297 193 V C 1.423 177.414 176.094 -0.173 0.000 1.024 193 V CA 1.154 63.211 62.300 -0.405 0.000 1.105 193 V CB 0.834 32.438 31.823 -0.365 0.000 0.938 193 V HN 0.476 nan 8.190 nan 0.000 0.482 194 T N 0.468 114.942 114.554 -0.133 0.000 2.975 194 T HA 0.295 4.645 4.350 -0.000 0.000 0.261 194 T C 0.263 174.970 174.700 0.011 0.000 0.984 194 T CA -0.126 61.971 62.100 -0.005 0.000 0.911 194 T CB 0.466 69.397 68.868 0.105 0.000 1.127 194 T HN 0.606 nan 8.240 nan 0.000 0.514 195 E N 0.268 120.459 120.200 -0.016 0.000 2.311 195 E HA 0.612 4.962 4.350 -0.000 0.000 0.281 195 E C -1.938 174.639 176.600 -0.039 0.000 0.905 195 E CA -0.740 55.669 56.400 0.015 0.000 0.778 195 E CB 2.101 31.878 29.700 0.128 0.000 1.240 195 E HN 0.373 nan 8.360 nan 0.000 0.410 196 A N 2.679 125.448 122.820 -0.084 0.000 2.330 196 A HA 0.891 5.211 4.320 -0.000 0.000 0.313 196 A C -1.081 176.382 177.584 -0.203 0.000 1.124 196 A CA -0.099 51.862 52.037 -0.126 0.000 0.774 196 A CB 1.506 20.451 19.000 -0.093 0.000 1.198 196 A HN 0.553 nan 8.150 nan 0.000 0.465 197 A N 3.206 125.833 122.820 -0.321 0.000 2.498 197 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 197 A C -2.443 174.982 177.584 -0.265 0.000 1.075 197 A CA -1.568 50.232 52.037 -0.396 0.000 0.714 197 A CB 0.939 19.434 19.000 -0.841 0.000 1.299 197 A HN 0.422 nan 8.150 nan 0.000 0.407 198 P HA -0.112 nan 4.420 nan 0.000 0.218 198 P C 0.612 177.867 177.300 -0.075 0.000 1.148 198 P CA 1.523 64.566 63.100 -0.096 0.000 0.822 198 P CB 0.367 32.027 31.700 -0.068 0.000 0.784 199 E N -1.340 118.790 120.200 -0.117 0.000 2.042 199 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 199 E C 0.574 177.216 176.600 0.070 0.000 0.974 199 E CA 1.009 57.402 56.400 -0.011 0.000 0.806 199 E CB -0.594 29.134 29.700 0.048 0.000 0.769 199 E HN 0.433 nan 8.360 nan 0.000 0.451 200 Y N -1.608 118.706 120.300 0.024 0.000 2.609 200 Y HA 0.718 5.268 4.550 0.000 0.000 0.342 200 Y C -1.208 174.705 175.900 0.023 0.000 1.058 200 Y CA -2.030 56.091 58.100 0.035 0.000 1.055 200 Y CB 0.847 39.324 38.460 0.029 0.000 1.292 200 Y HN -0.116 nan 8.280 nan 0.000 0.476 201 L N 2.091 123.483 121.223 0.282 0.000 2.385 201 L HA 0.784 5.124 4.340 -0.000 0.000 0.273 201 L C -1.493 175.479 176.870 0.170 0.000 0.990 201 L CA -0.794 54.136 54.840 0.150 0.000 0.821 201 L CB 2.119 44.253 42.059 0.125 0.000 1.279 201 L HN 0.688 nan 8.230 nan 0.000 0.412 202 V N 3.962 123.912 119.914 0.060 0.000 2.448 202 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 202 V C -0.979 174.961 176.094 -0.258 0.000 1.025 202 V CA -0.657 61.640 62.300 -0.005 0.000 0.859 202 V CB 1.534 33.434 31.823 0.128 0.000 0.988 202 V HN 0.711 nan 8.190 nan 0.000 0.431 203 H N 2.145 120.884 119.070 -0.550 0.000 2.466 203 H HA 0.824 5.380 4.556 -0.000 0.000 0.338 203 H C 0.041 175.043 175.328 -0.544 0.000 1.091 203 H CA -0.112 55.505 56.048 -0.718 0.000 1.207 203 H CB 1.887 30.661 29.762 -1.646 0.000 1.466 203 H HN 0.852 nan 8.280 nan 0.000 0.493 204 S N 1.950 117.556 115.700 -0.157 0.000 2.611 204 S HA 0.708 5.178 4.470 -0.000 0.000 0.268 204 S C -1.430 173.212 174.600 0.070 0.000 1.156 204 S CA -1.110 57.034 58.200 -0.093 0.000 0.817 204 S CB 2.515 65.723 63.200 0.013 0.000 1.122 204 S HN 0.439 nan 8.310 nan 0.000 0.466 205 K N 0.995 121.464 120.400 0.115 0.000 2.550 205 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 205 K C -0.669 176.148 176.600 0.361 0.000 0.943 205 K CA 0.004 56.407 56.287 0.193 0.000 0.806 205 K CB 1.910 34.456 32.500 0.075 0.000 1.289 205 K HN 1.037 nan 8.250 nan 0.000 0.435 206 T N -0.239 114.549 114.554 0.390 0.000 2.927 206 T HA 0.873 5.223 4.350 -0.000 0.000 0.281 206 T C 0.289 175.197 174.700 0.347 0.000 0.998 206 T CA -0.618 61.748 62.100 0.443 0.000 1.019 206 T CB 1.627 70.683 68.868 0.313 0.000 1.061 206 T HN 0.619 nan 8.240 nan 0.000 0.518 207 G N -0.021 109.044 108.800 0.441 0.000 2.733 207 G HA2 0.574 4.534 3.960 -0.000 0.000 0.297 207 G HA3 0.574 4.534 3.960 -0.000 0.000 0.297 207 G C -2.135 173.114 174.900 0.581 0.000 1.422 207 G CA -0.761 44.611 45.100 0.452 0.000 0.942 207 G HN 0.728 nan 8.290 nan 0.000 0.510 208 F N 2.160 122.291 119.950 0.301 0.000 2.991 208 F HA 0.420 4.947 4.527 -0.000 0.000 0.355 208 F C 1.003 176.926 175.800 0.205 0.000 1.262 208 F CA -1.032 57.109 58.000 0.236 0.000 1.127 208 F CB 1.575 40.679 39.000 0.174 0.000 1.447 208 F HN 0.549 nan 8.300 nan 0.000 0.584 209 S N 3.133 118.829 115.700 -0.008 0.000 2.428 209 S HA 0.541 5.011 4.470 -0.000 0.000 0.230 209 S C 0.942 175.262 174.600 -0.467 0.000 1.014 209 S CA 0.710 58.824 58.200 -0.142 0.000 0.957 209 S CB -0.394 62.825 63.200 0.032 0.000 0.784 209 S HN 1.902 nan 8.310 nan 0.000 0.499 210 G N -0.001 108.200 108.800 -0.999 0.000 2.346 210 G HA2 0.103 4.063 3.960 -0.000 0.000 0.294 210 G HA3 0.103 4.063 3.960 -0.000 0.000 0.294 210 G C 0.071 174.769 174.900 -0.337 0.000 1.294 210 G CA -0.219 44.340 45.100 -0.902 0.000 0.962 210 G HN 1.030 nan 8.290 nan 0.000 0.508 211 V N -0.811 119.073 119.914 -0.051 0.000 3.630 211 V HA 0.523 4.643 4.120 -0.000 0.000 0.273 211 V C 1.784 177.914 176.094 0.061 0.000 1.248 211 V CA 1.290 63.660 62.300 0.116 0.000 1.170 211 V CB -0.909 30.993 31.823 0.131 0.000 0.899 211 V HN 2.797 nan 8.190 nan 0.000 0.457 212 G N 1.250 110.057 108.800 0.012 0.000 2.645 212 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.246 212 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.246 212 G C -0.000 174.911 174.900 0.019 0.000 1.322 212 G CA 0.628 45.740 45.100 0.020 0.000 0.898 212 G HN 1.540 nan 8.290 nan 0.000 0.573 213 T N -2.973 111.595 114.554 0.023 0.000 2.645 213 T HA 0.647 4.997 4.350 -0.000 0.000 0.273 213 T C 0.076 174.790 174.700 0.022 0.000 0.960 213 T CA 0.409 62.520 62.100 0.019 0.000 1.051 213 T CB 1.711 70.586 68.868 0.012 0.000 1.366 213 T HN 1.291 nan 8.240 nan 0.000 0.536 214 E N 0.787 120.998 120.200 0.018 0.000 2.729 214 E HA 0.158 4.508 4.350 -0.000 0.000 0.246 214 E C 0.461 177.073 176.600 0.020 0.000 0.984 214 E CA 1.164 57.574 56.400 0.018 0.000 0.951 214 E CB -0.906 28.803 29.700 0.014 0.000 0.914 214 E HN 0.775 nan 8.360 nan 0.000 0.509 215 S N 2.621 118.334 115.700 0.022 0.000 3.146 215 S HA -0.278 4.192 4.470 -0.000 0.000 0.285 215 S C -0.417 174.200 174.600 0.028 0.000 1.293 215 S CA 1.431 59.645 58.200 0.023 0.000 1.137 215 S CB -1.416 61.795 63.200 0.018 0.000 1.357 215 S HN 0.727 nan 8.310 nan 0.000 0.678 216 N N 1.154 119.873 118.700 0.031 0.000 2.762 216 N HA 0.333 5.073 4.740 -0.000 0.000 0.252 216 N C -2.584 172.954 175.510 0.047 0.000 1.269 216 N CA -1.170 51.904 53.050 0.039 0.000 0.799 216 N CB 1.213 39.720 38.487 0.034 0.000 1.173 216 N HN 0.232 nan 8.380 nan 0.000 0.516 217 P HA 0.119 nan 4.420 nan 0.000 0.271 217 P C 0.589 177.931 177.300 0.069 0.000 1.233 217 P CA -0.050 63.086 63.100 0.060 0.000 0.789 217 P CB 0.876 32.609 31.700 0.056 0.000 0.951 218 G N -0.250 108.597 108.800 0.080 0.000 2.535 218 G HA2 0.438 4.398 3.960 -0.000 0.000 0.282 218 G HA3 0.438 4.398 3.960 -0.000 0.000 0.282 218 G C -0.881 174.068 174.900 0.082 0.000 1.350 218 G CA -0.448 44.699 45.100 0.079 0.000 1.039 218 G HN 0.521 nan 8.290 nan 0.000 0.509 219 V N -1.019 118.950 119.914 0.091 0.000 2.789 219 V HA 0.785 4.905 4.120 -0.000 0.000 0.311 219 V C -0.428 175.754 176.094 0.148 0.000 1.073 219 V CA -0.297 61.984 62.300 -0.032 0.000 0.921 219 V CB 1.644 33.338 31.823 -0.215 0.000 1.009 219 V HN 1.319 nan 8.190 nan 0.000 0.426 220 A N 5.455 128.317 122.820 0.070 0.000 2.355 220 A HA 0.908 5.228 4.320 -0.000 0.000 0.317 220 A C -1.619 176.085 177.584 0.199 0.000 1.094 220 A CA -0.548 51.654 52.037 0.274 0.000 0.764 220 A CB 1.032 20.161 19.000 0.215 0.000 1.230 220 A HN 0.893 nan 8.150 nan 0.000 0.448 221 W N 0.098 121.592 121.300 0.324 0.000 2.799 221 W HA 0.693 5.353 4.660 0.000 0.000 0.349 221 W C -0.999 175.843 176.519 0.538 0.000 1.100 221 W CA 0.009 57.590 57.345 0.392 0.000 1.174 221 W CB 1.777 31.421 29.460 0.308 0.000 1.427 221 W HN 0.702 nan 8.180 nan 0.000 0.547 222 W N 3.580 125.300 121.300 0.700 0.000 3.097 222 W HA 0.527 5.187 4.660 -0.000 0.000 0.325 222 W C -1.738 175.145 176.519 0.607 0.000 1.056 222 W CA -1.456 56.207 57.345 0.530 0.000 1.254 222 W CB 0.611 30.310 29.460 0.398 0.000 1.202 222 W HN 0.337 nan 8.180 nan 0.000 0.400 223 V N 4.149 124.133 119.914 0.117 0.000 3.001 223 V HA 1.103 5.223 4.120 -0.000 0.000 0.314 223 V C -0.038 175.624 176.094 -0.720 0.000 1.099 223 V CA -0.120 62.047 62.300 -0.223 0.000 0.989 223 V CB 1.307 33.126 31.823 -0.008 0.000 1.040 223 V HN 1.243 nan 8.190 nan 0.000 0.434 224 G N 1.572 109.645 108.800 -1.211 0.000 2.367 224 G HA2 0.507 4.467 3.960 -0.000 0.000 0.272 224 G HA3 0.507 4.467 3.960 -0.000 0.000 0.272 224 G C -1.834 172.631 174.900 -0.726 0.000 1.271 224 G CA -0.036 44.532 45.100 -0.887 0.000 0.893 224 G HN 2.263 nan 8.290 nan 0.000 0.485 225 W N -1.007 120.048 121.300 -0.408 0.000 3.137 225 W HA 0.746 5.405 4.660 -0.000 0.000 0.324 225 W C -1.581 174.972 176.519 0.056 0.000 1.253 225 W CA -1.367 55.871 57.345 -0.178 0.000 1.183 225 W CB 1.245 30.514 29.460 -0.318 0.000 1.424 225 W HN 0.575 nan 8.180 nan 0.000 0.566 226 V N 2.201 122.232 119.914 0.196 0.000 2.487 226 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 226 V C -0.584 175.612 176.094 0.169 0.000 1.028 226 V CA -0.958 61.428 62.300 0.144 0.000 0.860 226 V CB 1.434 33.308 31.823 0.085 0.000 0.991 226 V HN 0.613 nan 8.190 nan 0.000 0.427 227 E N 3.879 124.201 120.200 0.203 0.000 2.081 227 E HA 0.469 4.819 4.350 -0.000 0.000 0.276 227 E C -0.593 176.140 176.600 0.221 0.000 0.950 227 E CA -0.473 56.046 56.400 0.199 0.000 0.776 227 E CB 1.766 31.634 29.700 0.279 0.000 1.094 227 E HN 0.502 nan 8.360 nan 0.000 0.402 228 K N 4.297 124.820 120.400 0.205 0.000 2.507 228 K HA 0.128 4.448 4.320 -0.000 0.000 0.252 228 K C -0.295 176.403 176.600 0.164 0.000 0.943 228 K CA -0.373 56.045 56.287 0.219 0.000 0.808 228 K CB 0.801 33.448 32.500 0.244 0.000 1.142 228 K HN 0.401 nan 8.250 nan 0.000 0.426 229 E N 0.251 120.532 120.200 0.136 0.000 3.229 229 E HA -0.266 4.084 4.350 -0.000 0.000 0.354 229 E C 0.563 177.217 176.600 0.091 0.000 1.487 229 E CA 2.348 58.809 56.400 0.102 0.000 1.617 229 E CB -1.360 28.398 29.700 0.097 0.000 1.768 229 E HN 0.862 nan 8.360 nan 0.000 0.497 230 T N -1.141 113.456 114.554 0.072 0.000 3.105 230 T HA 0.362 4.712 4.350 -0.000 0.000 0.253 230 T C 0.441 175.160 174.700 0.032 0.000 1.047 230 T CA 0.630 62.765 62.100 0.059 0.000 0.944 230 T CB 0.428 69.324 68.868 0.046 0.000 1.016 230 T HN 0.201 nan 8.240 nan 0.000 0.544 231 E N 0.839 121.048 120.200 0.016 0.000 2.222 231 E HA 0.636 4.986 4.350 -0.000 0.000 0.267 231 E C -1.358 175.137 176.600 -0.175 0.000 0.963 231 E CA -0.962 55.377 56.400 -0.102 0.000 0.837 231 E CB 2.029 31.660 29.700 -0.116 0.000 1.183 231 E HN 0.082 nan 8.360 nan 0.000 0.403 232 V N 4.246 123.906 119.914 -0.424 0.000 2.789 232 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 232 V C -1.810 173.784 176.094 -0.833 0.000 1.073 232 V CA -0.523 61.447 62.300 -0.552 0.000 0.921 232 V CB 1.192 32.528 31.823 -0.811 0.000 1.009 232 V HN 0.696 nan 8.190 nan 0.000 0.426 233 Y N 5.583 125.607 120.300 -0.460 0.000 2.338 233 Y HA 0.653 5.203 4.550 -0.000 0.000 0.333 233 Y C -0.511 175.171 175.900 -0.364 0.000 0.968 233 Y CA -0.620 57.297 58.100 -0.305 0.000 1.123 233 Y CB 1.831 40.248 38.460 -0.072 0.000 1.165 233 Y HN 0.560 nan 8.280 nan 0.000 0.452 234 F N 4.711 124.761 119.950 0.167 0.000 2.421 234 F HA 0.601 5.127 4.527 -0.000 0.000 0.337 234 F C -0.311 175.574 175.800 0.142 0.000 1.105 234 F CA -1.223 56.832 58.000 0.091 0.000 1.049 234 F CB 0.887 39.859 39.000 -0.046 0.000 1.139 234 F HN 0.323 nan 8.300 nan 0.000 0.479 235 F N 0.521 120.567 119.950 0.159 0.000 2.613 235 F HA 0.955 5.481 4.527 -0.000 0.000 0.310 235 F C -1.285 174.559 175.800 0.073 0.000 1.085 235 F CA -1.621 56.374 58.000 -0.008 0.000 0.945 235 F CB 1.585 40.580 39.000 -0.008 0.000 1.298 235 F HN 0.605 nan 8.300 nan 0.000 0.455 236 A N 2.708 125.689 122.820 0.268 0.000 2.465 236 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 236 A C -2.409 175.534 177.584 0.598 0.000 1.041 236 A CA -0.465 51.807 52.037 0.393 0.000 0.718 236 A CB 1.028 20.213 19.000 0.308 0.000 1.266 236 A HN 1.059 nan 8.150 nan 0.000 0.403 237 F N 3.312 123.622 119.950 0.601 0.000 2.556 237 F HA 0.729 5.256 4.527 0.000 0.000 0.314 237 F C -0.671 175.312 175.800 0.305 0.000 1.106 237 F CA -0.565 57.764 58.000 0.549 0.000 0.911 237 F CB 1.995 41.395 39.000 0.666 0.000 1.190 237 F HN 0.783 nan 8.300 nan 0.000 0.448 238 N N 5.339 123.633 118.700 -0.678 0.000 2.494 238 N HA 0.734 5.474 4.740 -0.000 0.000 0.270 238 N C -1.601 173.327 175.510 -0.970 0.000 1.285 238 N CA -0.870 51.668 53.050 -0.853 0.000 0.812 238 N CB 2.045 39.633 38.487 -1.498 0.000 1.557 238 N HN 0.777 nan 8.380 nan 0.000 0.487 239 M N -1.619 117.609 119.600 -0.620 0.000 2.578 239 M HA 0.590 5.070 4.480 -0.000 0.000 0.276 239 M C -1.919 174.232 176.300 -0.248 0.000 1.245 239 M CA -0.879 54.202 55.300 -0.365 0.000 0.871 239 M CB 1.956 34.514 32.600 -0.070 0.000 1.722 239 M HN 0.182 nan 8.290 nan 0.000 0.473 240 D N 2.023 122.337 120.400 -0.145 0.000 2.345 240 D HA 0.638 5.278 4.640 -0.000 0.000 0.247 240 D C -1.075 175.234 176.300 0.015 0.000 1.108 240 D CA 0.264 54.227 54.000 -0.061 0.000 0.894 240 D CB 1.792 42.581 40.800 -0.017 0.000 1.203 240 D HN 0.684 nan 8.370 nan 0.000 0.430 241 I N 0.915 121.524 120.570 0.066 0.000 2.610 241 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 241 I C -1.079 175.123 176.117 0.142 0.000 1.163 241 I CA -0.520 60.846 61.300 0.111 0.000 1.044 241 I CB 1.812 39.906 38.000 0.158 0.000 1.251 241 I HN 0.221 nan 8.210 nan 0.000 0.424 242 D N 4.475 124.940 120.400 0.108 0.000 2.520 242 D HA 0.194 4.834 4.640 -0.000 0.000 0.223 242 D C -0.404 175.956 176.300 0.100 0.000 1.186 242 D CA -0.053 54.009 54.000 0.102 0.000 0.821 242 D CB 0.307 41.147 40.800 0.066 0.000 1.072 242 D HN 0.277 nan 8.370 nan 0.000 0.518 243 N N 0.817 119.574 118.700 0.095 0.000 2.478 243 N HA 0.054 4.794 4.740 -0.000 0.000 0.291 243 N C -0.016 175.515 175.510 0.034 0.000 1.090 243 N CA -0.182 52.908 53.050 0.067 0.000 0.911 243 N CB 2.105 40.611 38.487 0.032 0.000 1.546 243 N HN -0.004 nan 8.380 nan 0.000 0.500 244 E N 1.028 121.258 120.200 0.051 0.000 2.219 244 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 244 E C 1.286 177.815 176.600 -0.118 0.000 0.998 244 E CA 1.570 57.935 56.400 -0.058 0.000 0.818 244 E CB 0.294 30.017 29.700 0.038 0.000 0.741 244 E HN 0.676 nan 8.360 nan 0.000 0.477 245 S N -0.018 115.644 115.700 -0.063 0.000 2.474 245 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 245 S C 1.547 176.094 174.600 -0.090 0.000 0.997 245 S CA 0.547 58.704 58.200 -0.070 0.000 0.949 245 S CB 0.062 63.236 63.200 -0.043 0.000 0.766 245 S HN 0.070 nan 8.310 nan 0.000 0.517 246 K N 0.570 120.914 120.400 -0.093 0.000 2.426 246 K HA 0.313 4.633 4.320 -0.000 0.000 0.193 246 K C 1.575 178.093 176.600 -0.136 0.000 1.028 246 K CA -0.054 56.180 56.287 -0.089 0.000 1.047 246 K CB -0.552 31.921 32.500 -0.045 0.000 0.821 246 K HN 0.318 nan 8.250 nan 0.000 0.513 247 L N 2.156 123.247 121.223 -0.219 0.000 2.043 247 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 247 L C -1.100 175.641 176.870 -0.215 0.000 1.075 247 L CA 1.975 56.639 54.840 -0.294 0.000 0.752 247 L CB -1.209 40.589 42.059 -0.436 0.000 0.891 247 L HN 0.056 nan 8.230 nan 0.000 0.432 248 P HA -0.162 nan 4.420 nan 0.000 0.219 248 P C 1.934 179.084 177.300 -0.249 0.000 1.146 248 P CA 1.198 64.168 63.100 -0.216 0.000 0.808 248 P CB -0.058 31.532 31.700 -0.183 0.000 0.779 249 L N -0.390 120.713 121.223 -0.200 0.000 2.265 249 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 249 L C 2.606 179.294 176.870 -0.304 0.000 1.117 249 L CA 1.160 55.870 54.840 -0.217 0.000 0.782 249 L CB -0.805 41.190 42.059 -0.106 0.000 0.914 249 L HN 0.076 nan 8.230 nan 0.000 0.441 250 R N 0.322 120.701 120.500 -0.202 0.000 2.193 250 R HA -0.142 4.198 4.340 -0.000 0.000 0.229 250 R C 1.779 177.790 176.300 -0.482 0.000 1.110 250 R CA 1.159 57.165 56.100 -0.156 0.000 0.988 250 R CB -0.179 30.197 30.300 0.126 0.000 0.871 250 R HN 0.331 nan 8.270 nan 0.000 0.458 251 K N 0.479 120.513 120.400 -0.610 0.000 2.329 251 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 251 K C 2.212 178.367 176.600 -0.741 0.000 1.085 251 K CA 0.805 56.515 56.287 -0.962 0.000 0.961 251 K CB 0.485 32.343 32.500 -1.071 0.000 0.971 251 K HN 0.242 nan 8.250 nan 0.000 0.502 252 S N 1.419 116.787 115.700 -0.554 0.000 2.368 252 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 252 S C 2.058 176.363 174.600 -0.492 0.000 1.029 252 S CA 0.804 58.735 58.200 -0.448 0.000 0.988 252 S CB -0.518 62.482 63.200 -0.334 0.000 0.838 252 S HN 0.144 nan 8.310 nan 0.000 0.462 253 I N 2.584 122.797 120.570 -0.595 0.000 2.142 253 I HA -0.062 4.108 4.170 -0.000 0.000 0.240 253 I C -0.742 174.883 176.117 -0.820 0.000 1.078 253 I CA 1.089 61.982 61.300 -0.678 0.000 1.343 253 I CB -1.346 36.210 38.000 -0.739 0.000 1.046 253 I HN 0.274 nan 8.210 nan 0.000 0.405 254 P HA -0.100 nan 4.420 nan 0.000 0.217 254 P C 1.652 178.516 177.300 -0.726 0.000 1.150 254 P CA 1.483 63.963 63.100 -1.034 0.000 0.832 254 P CB -0.104 31.296 31.700 -0.502 0.000 0.787 255 T N -0.311 113.966 114.554 -0.463 0.000 2.746 255 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 255 T C 1.672 176.148 174.700 -0.373 0.000 1.039 255 T CA 1.359 63.252 62.100 -0.345 0.000 1.142 255 T CB -0.500 68.180 68.868 -0.313 0.000 0.866 255 T HN 0.212 nan 8.240 nan 0.000 0.444 256 K N 0.480 120.641 120.400 -0.399 0.000 2.057 256 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 256 K C 2.231 178.617 176.600 -0.357 0.000 1.049 256 K CA 1.108 57.197 56.287 -0.329 0.000 0.931 256 K CB -0.292 32.025 32.500 -0.305 0.000 0.714 256 K HN 0.327 nan 8.250 nan 0.000 0.440 257 I N 0.867 121.124 120.570 -0.523 0.000 2.179 257 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 257 I C 2.420 178.259 176.117 -0.465 0.000 1.088 257 I CA 1.370 62.312 61.300 -0.597 0.000 1.357 257 I CB -0.188 37.167 38.000 -1.075 0.000 1.051 257 I HN 0.215 nan 8.210 nan 0.000 0.409 258 M N -0.226 119.087 119.600 -0.478 0.000 2.229 258 M HA -0.167 4.312 4.480 -0.000 0.000 0.264 258 M C 2.060 178.183 176.300 -0.296 0.000 1.063 258 M CA 1.583 56.670 55.300 -0.355 0.000 1.114 258 M CB -0.343 32.023 32.600 -0.390 0.000 1.387 258 M HN 0.215 nan 8.290 nan 0.000 0.420 259 E N 0.163 120.201 120.200 -0.270 0.000 2.072 259 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 259 E C 2.042 178.554 176.600 -0.147 0.000 0.982 259 E CA 1.649 57.928 56.400 -0.202 0.000 0.803 259 E CB -0.111 29.483 29.700 -0.177 0.000 0.755 259 E HN 0.499 nan 8.360 nan 0.000 0.453 260 S N 0.935 116.553 115.700 -0.137 0.000 2.469 260 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 260 S C 1.530 176.113 174.600 -0.029 0.000 0.998 260 S CA 0.765 58.925 58.200 -0.067 0.000 0.957 260 S CB -0.009 63.166 63.200 -0.042 0.000 0.764 260 S HN 0.120 nan 8.310 nan 0.000 0.514 261 E N 0.772 120.935 120.200 -0.063 0.000 2.479 261 E HA 0.205 4.555 4.350 -0.000 0.000 0.193 261 E C 1.281 177.833 176.600 -0.080 0.000 1.049 261 E CA 0.490 56.876 56.400 -0.023 0.000 0.870 261 E CB -0.015 29.673 29.700 -0.019 0.000 0.944 261 E HN 0.708 nan 8.360 nan 0.000 0.492 262 G N 1.911 110.646 108.800 -0.108 0.000 2.176 262 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 262 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 262 G C 0.894 175.688 174.900 -0.176 0.000 1.024 262 G CA 0.611 45.647 45.100 -0.105 0.000 0.755 262 G HN 0.353 nan 8.290 nan 0.000 0.507 263 I N -0.237 120.156 120.570 -0.296 0.000 2.494 263 I HA 0.259 4.429 4.170 -0.000 0.000 0.250 263 I C 1.706 177.533 176.117 -0.484 0.000 1.112 263 I CA 1.263 62.295 61.300 -0.447 0.000 1.438 263 I CB -0.107 37.505 38.000 -0.647 0.000 1.111 263 I HN 0.517 nan 8.210 nan 0.000 0.431 264 I N 0.000 120.270 120.570 -0.500 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 60.850 61.300 -0.750 0.000 1.566 264 I CB 0.000 37.502 38.000 -0.831 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494