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 2c47_1_D DATA FIRST_RESID 2 DATA SEQUENCE MGPNFRVGKK IXXXXXGELR LGKNLYTNEY VAIKLEPIKS RAPQLHLEYR DATA SEQUENCE FYKQLSATEG VPQVYYFGPX GKYNAMVLEL LGPSLEDLFD LCDRTFTLKT DATA SEQUENCE VLMIAIQLIT RMEYVHTKSL IYRDVKPENF LVGRPGTKRQ HAIHIIDFGL DATA SEQUENCE AKEYIDPXTK KHIPYREHKS LTGTARYMSI NTHLGKEQSR RDDLEALGHM DATA SEQUENCE FMYFLRGSLP WQGLKADTLK ERYQKIGDTK RATPIEVLCE NFPEEMATYL DATA SEQUENCE RYVRRLDFFE KPDYDYLRKL FTDLFDRSGF VFDYEYDWAG KPLPTPI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.091 176.300 -0.349 0.000 1.140 2 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 2 M CB 0.000 32.641 32.600 0.068 0.000 1.302 3 G N 2.213 110.678 108.800 -0.559 0.000 2.469 3 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 3 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 3 G C -1.313 173.469 174.900 -0.198 0.000 1.136 3 G CA 1.044 45.751 45.100 -0.656 0.000 0.759 3 G HN 0.394 nan 8.290 nan 0.000 0.562 4 P HA 0.000 nan 4.420 nan 0.000 0.230 4 P C 1.137 178.377 177.300 -0.101 0.000 1.158 4 P CA 0.513 63.571 63.100 -0.071 0.000 0.769 4 P CB 0.037 31.714 31.700 -0.037 0.000 0.807 5 N N -0.895 117.669 118.700 -0.226 0.000 2.573 5 N HA -0.030 4.711 4.740 0.000 0.000 0.187 5 N C 0.011 175.043 175.510 -0.797 0.000 1.107 5 N CA 0.772 53.562 53.050 -0.434 0.000 0.918 5 N CB -0.326 37.718 38.487 -0.739 0.000 0.966 5 N HN 0.251 nan 8.380 nan 0.000 0.448 6 F N -0.445 119.462 119.950 -0.073 0.000 2.588 6 F HA 0.509 5.036 4.527 0.000 0.000 0.314 6 F C 0.519 176.280 175.800 -0.065 0.000 1.069 6 F CA -1.050 56.909 58.000 -0.068 0.000 0.931 6 F CB 1.878 40.842 39.000 -0.061 0.000 1.260 6 F HN -0.472 nan 8.300 nan 0.000 0.465 7 R N 0.656 121.241 120.500 0.141 0.000 2.803 7 R HA 0.760 5.100 4.340 0.000 0.000 0.276 7 R C -1.670 174.680 176.300 0.082 0.000 0.978 7 R CA -1.202 54.942 56.100 0.073 0.000 0.939 7 R CB 2.883 33.190 30.300 0.011 0.000 1.179 7 R HN 0.504 nan 8.270 nan 0.000 0.472 8 V N 1.753 121.696 119.914 0.049 0.000 2.459 8 V HA 0.702 4.822 4.120 0.000 0.000 0.295 8 V C -0.033 176.074 176.094 0.022 0.000 1.029 8 V CA -0.032 62.287 62.300 0.032 0.000 0.874 8 V CB 1.501 33.326 31.823 0.003 0.000 0.985 8 V HN 0.947 nan 8.190 nan 0.000 0.438 9 G N 5.489 114.307 108.800 0.029 0.000 3.247 9 G HA2 0.394 4.354 3.960 0.000 0.000 0.163 9 G HA3 0.394 4.354 3.960 0.000 0.000 0.163 9 G C -0.298 174.605 174.900 0.006 0.000 1.206 9 G CA -0.525 44.591 45.100 0.027 0.000 0.918 9 G HN 0.894 nan 8.290 nan 0.000 0.625 10 K N 0.070 120.475 120.400 0.008 0.000 2.138 10 K HA 0.466 4.786 4.320 0.000 0.000 0.251 10 K C -0.232 176.359 176.600 -0.015 0.000 1.015 10 K CA -0.485 55.799 56.287 -0.006 0.000 0.917 10 K CB 0.741 33.238 32.500 -0.004 0.000 1.021 10 K HN 0.083 nan 8.250 nan 0.000 0.485 11 K N 1.457 121.845 120.400 -0.019 0.000 2.382 11 K HA 0.216 4.537 4.320 0.000 0.000 0.275 11 K C 0.341 176.930 176.600 -0.019 0.000 1.009 11 K CA -0.030 56.244 56.287 -0.021 0.000 0.970 11 K CB -0.440 32.049 32.500 -0.018 0.000 0.934 11 K HN 0.649 nan 8.250 nan 0.000 0.479 19 E N -0.543 119.678 120.200 0.035 0.000 2.265 19 E HA 0.542 4.892 4.350 0.000 0.000 0.262 19 E C -1.769 174.829 176.600 -0.003 0.000 0.889 19 E CA -0.692 55.711 56.400 0.004 0.000 0.789 19 E CB 2.079 31.767 29.700 -0.020 0.000 1.221 19 E HN 0.451 nan 8.360 nan 0.000 0.414 20 L N 4.664 125.885 121.223 -0.004 0.000 2.341 20 L HA 0.594 4.934 4.340 0.000 0.000 0.278 20 L C -1.220 175.640 176.870 -0.017 0.000 1.005 20 L CA -0.373 54.466 54.840 -0.001 0.000 0.818 20 L CB 1.050 43.117 42.059 0.012 0.000 1.259 20 L HN 0.479 nan 8.230 nan 0.000 0.418 21 R N 3.975 124.463 120.500 -0.020 0.000 2.854 21 R HA 0.534 4.874 4.340 0.000 0.000 0.271 21 R C -1.260 175.040 176.300 -0.001 0.000 0.996 21 R CA -1.163 54.925 56.100 -0.021 0.000 0.961 21 R CB 1.580 31.857 30.300 -0.038 0.000 1.182 21 R HN 0.545 nan 8.270 nan 0.000 0.479 22 L N 0.515 121.743 121.223 0.007 0.000 2.397 22 L HA 0.564 4.904 4.340 0.000 0.000 0.271 22 L C 0.262 177.181 176.870 0.082 0.000 1.148 22 L CA 0.683 55.545 54.840 0.037 0.000 0.825 22 L CB 1.161 43.229 42.059 0.014 0.000 1.117 22 L HN 0.855 nan 8.230 nan 0.000 0.456 23 G N 3.275 112.159 108.800 0.140 0.000 2.788 23 G HA2 0.526 4.486 3.960 0.000 0.000 0.293 23 G HA3 0.526 4.486 3.960 0.000 0.000 0.293 23 G C -1.606 173.411 174.900 0.196 0.000 1.392 23 G CA -0.684 44.504 45.100 0.147 0.000 0.810 23 G HN 0.447 nan 8.290 nan 0.000 0.508 24 K N 0.523 121.007 120.400 0.140 0.000 2.464 24 K HA 0.266 4.586 4.320 0.000 0.000 0.253 24 K C -1.325 175.345 176.600 0.117 0.000 0.933 24 K CA -0.910 55.405 56.287 0.046 0.000 0.801 24 K CB 2.380 34.820 32.500 -0.100 0.000 1.271 24 K HN 0.508 nan 8.250 nan 0.000 0.430 25 N N 3.699 122.437 118.700 0.064 0.000 2.411 25 N HA 0.106 4.846 4.740 0.000 0.000 0.259 25 N C 0.817 176.226 175.510 -0.168 0.000 1.103 25 N CA 0.038 53.042 53.050 -0.077 0.000 0.954 25 N CB 0.754 39.194 38.487 -0.079 0.000 1.085 25 N HN 0.564 nan 8.380 nan 0.000 0.485 26 L N 3.553 124.624 121.223 -0.254 0.000 2.201 26 L HA -0.114 4.226 4.340 0.000 0.000 0.212 26 L C 1.021 177.628 176.870 -0.438 0.000 1.105 26 L CA 0.952 55.578 54.840 -0.357 0.000 0.775 26 L CB -0.255 41.518 42.059 -0.477 0.000 0.913 26 L HN 0.598 nan 8.230 nan 0.000 0.440 27 Y N -0.890 119.284 120.300 -0.209 0.000 2.476 27 Y HA -0.092 4.458 4.550 0.000 0.000 0.283 27 Y C 2.827 178.645 175.900 -0.137 0.000 1.109 27 Y CA 1.206 59.208 58.100 -0.165 0.000 1.246 27 Y CB -0.151 38.202 38.460 -0.179 0.000 1.068 27 Y HN 0.192 nan 8.280 nan 0.000 0.552 28 T N -3.929 110.618 114.554 -0.012 0.000 3.014 28 T HA 0.088 4.438 4.350 0.000 0.000 0.250 28 T C 0.933 175.582 174.700 -0.085 0.000 1.060 28 T CA 0.558 62.631 62.100 -0.045 0.000 1.040 28 T CB -0.306 68.530 68.868 -0.055 0.000 0.971 28 T HN 0.223 nan 8.240 nan 0.000 0.497 29 N N 1.044 119.667 118.700 -0.127 0.000 2.714 29 N HA -0.165 4.575 4.740 0.000 0.000 0.250 29 N C -0.965 174.427 175.510 -0.197 0.000 1.117 29 N CA 1.001 53.946 53.050 -0.174 0.000 0.719 29 N CB -1.681 36.713 38.487 -0.154 0.000 1.081 29 N HN 0.617 nan 8.380 nan 0.000 0.557 30 E N -0.167 119.951 120.200 -0.136 0.000 2.249 30 E HA 0.276 4.626 4.350 0.000 0.000 0.280 30 E C -0.184 176.374 176.600 -0.069 0.000 1.016 30 E CA -0.507 55.842 56.400 -0.085 0.000 0.830 30 E CB 0.402 30.087 29.700 -0.024 0.000 1.081 30 E HN 0.285 nan 8.360 nan 0.000 0.395 31 Y N 0.388 120.698 120.300 0.015 0.000 2.397 31 Y HA 0.338 4.888 4.550 0.000 0.000 0.335 31 Y C 0.925 176.854 175.900 0.049 0.000 1.213 31 Y CA -0.129 57.989 58.100 0.029 0.000 1.391 31 Y CB 0.789 39.261 38.460 0.019 0.000 1.293 31 Y HN 0.420 nan 8.280 nan 0.000 0.557 32 V N -0.952 119.112 119.914 0.250 0.000 3.160 32 V HA 0.983 5.103 4.120 0.000 0.000 0.310 32 V C -0.800 175.368 176.094 0.124 0.000 1.181 32 V CA -1.426 60.983 62.300 0.181 0.000 1.047 32 V CB 1.489 33.411 31.823 0.164 0.000 1.068 32 V HN 0.857 nan 8.190 nan 0.000 0.441 33 A N 1.752 124.621 122.820 0.082 0.000 2.324 33 A HA 0.928 5.248 4.320 0.000 0.000 0.330 33 A C -0.594 176.998 177.584 0.013 0.000 1.165 33 A CA -0.747 51.312 52.037 0.036 0.000 0.813 33 A CB 0.716 19.727 19.000 0.018 0.000 1.197 33 A HN 0.944 nan 8.150 nan 0.000 0.484 34 I N 1.665 122.236 120.570 0.002 0.000 2.439 34 I HA 0.326 4.496 4.170 0.000 0.000 0.285 34 I C -0.136 175.980 176.117 -0.002 0.000 1.021 34 I CA -0.442 60.850 61.300 -0.014 0.000 1.091 34 I CB 1.900 39.883 38.000 -0.028 0.000 1.242 34 I HN 0.642 nan 8.210 nan 0.000 0.439 35 K N 6.908 127.322 120.400 0.024 0.000 2.211 35 K HA 0.655 4.975 4.320 0.000 0.000 0.275 35 K C -1.260 175.371 176.600 0.051 0.000 1.024 35 K CA -0.442 55.874 56.287 0.049 0.000 0.887 35 K CB 1.147 33.706 32.500 0.099 0.000 1.084 35 K HN 0.561 nan 8.250 nan 0.000 0.463 36 L N 3.401 124.642 121.223 0.030 0.000 2.346 36 L HA 0.447 4.787 4.340 0.000 0.000 0.276 36 L C -0.556 176.396 176.870 0.136 0.000 1.006 36 L CA -0.679 54.182 54.840 0.034 0.000 0.817 36 L CB 1.944 43.909 42.059 -0.157 0.000 1.272 36 L HN 0.711 nan 8.230 nan 0.000 0.421 37 E N 4.588 124.920 120.200 0.220 0.000 2.256 37 E HA 0.435 4.785 4.350 0.000 0.000 0.268 37 E C -2.598 174.156 176.600 0.255 0.000 0.877 37 E CA -2.108 54.430 56.400 0.230 0.000 0.757 37 E CB 2.468 32.281 29.700 0.187 0.000 1.183 37 E HN 0.192 nan 8.360 nan 0.000 0.418 38 P HA -0.038 nan 4.420 nan 0.000 0.262 38 P C 0.631 177.886 177.300 -0.074 0.000 1.182 38 P CA 0.332 63.382 63.100 -0.084 0.000 0.761 38 P CB 0.467 32.123 31.700 -0.073 0.000 0.795 39 I N 2.605 123.082 120.570 -0.154 0.000 2.361 39 I HA -0.264 3.906 4.170 0.000 0.000 0.251 39 I C 1.949 178.025 176.117 -0.068 0.000 1.133 39 I CA 1.763 63.011 61.300 -0.087 0.000 1.413 39 I CB -0.255 37.686 38.000 -0.099 0.000 1.073 39 I HN 0.310 nan 8.210 nan 0.000 0.424 40 K N 0.728 121.075 120.400 -0.089 0.000 2.596 40 K HA 0.150 4.470 4.320 0.000 0.000 0.211 40 K C 0.569 177.147 176.600 -0.036 0.000 1.046 40 K CA 0.189 56.440 56.287 -0.060 0.000 1.202 40 K CB -0.587 31.872 32.500 -0.069 0.000 0.925 40 K HN 0.257 nan 8.250 nan 0.000 0.486 41 S N 1.011 116.700 115.700 -0.019 0.000 2.516 41 S HA 0.429 4.899 4.470 0.000 0.000 0.282 41 S C 0.626 175.232 174.600 0.010 0.000 1.286 41 S CA 0.243 58.447 58.200 0.006 0.000 1.066 41 S CB 0.100 63.321 63.200 0.036 0.000 0.884 41 S HN 0.843 nan 8.310 nan 0.000 0.491 42 R N 3.353 123.859 120.500 0.010 0.000 2.389 42 R HA 0.708 5.049 4.340 0.000 0.000 0.295 42 R C 1.009 177.324 176.300 0.026 0.000 1.075 42 R CA 0.091 56.199 56.100 0.013 0.000 1.005 42 R CB -1.041 29.264 30.300 0.009 0.000 0.987 42 R HN 2.359 nan 8.270 nan 0.000 0.452 43 A N 2.466 125.306 122.820 0.032 0.000 2.740 43 A HA -0.050 4.270 4.320 0.000 0.000 0.291 43 A C -1.801 175.825 177.584 0.070 0.000 1.432 43 A CA 0.061 52.127 52.037 0.047 0.000 0.728 43 A CB -1.705 17.317 19.000 0.038 0.000 1.091 43 A HN 0.810 nan 8.150 nan 0.000 0.431 44 P HA 0.538 nan 4.420 nan 0.000 0.282 44 P C 0.360 177.786 177.300 0.209 0.000 1.274 44 P CA 0.940 64.127 63.100 0.144 0.000 0.770 44 P CB 1.138 32.914 31.700 0.128 0.000 0.867 45 Q N 2.216 122.109 119.800 0.155 0.000 2.280 45 Q HA 0.095 4.435 4.340 0.000 0.000 0.244 45 Q C 1.547 177.542 176.000 -0.007 0.000 0.847 45 Q CA 0.115 55.950 55.803 0.054 0.000 0.945 45 Q CB -0.631 28.124 28.738 0.030 0.000 1.115 45 Q HN 0.389 nan 8.270 nan 0.000 0.513 46 L N 1.233 122.532 121.223 0.126 0.000 2.083 46 L HA -0.156 4.184 4.340 0.000 0.000 0.209 46 L C 2.719 179.540 176.870 -0.080 0.000 1.083 46 L CA 2.620 57.540 54.840 0.134 0.000 0.752 46 L CB -0.436 41.816 42.059 0.321 0.000 0.899 46 L HN 0.796 nan 8.230 nan 0.000 0.433 47 H N -1.102 117.850 119.070 -0.198 0.000 2.387 47 H HA -0.196 4.360 4.556 0.000 0.000 0.299 47 H C 2.139 177.203 175.328 -0.440 0.000 1.099 47 H CA 1.998 57.631 56.048 -0.692 0.000 1.315 47 H CB -0.756 28.828 29.762 -0.298 0.000 1.380 47 H HN 0.434 nan 8.280 nan 0.000 0.513 48 L N 0.517 121.014 121.223 -1.210 0.000 2.056 48 L HA -0.118 4.222 4.340 0.000 0.000 0.207 48 L C 2.983 179.354 176.870 -0.832 0.000 1.078 48 L CA 1.505 55.719 54.840 -1.043 0.000 0.749 48 L CB -0.284 41.246 42.059 -0.881 0.000 0.901 48 L HN 0.341 nan 8.230 nan 0.000 0.433 49 E N -0.849 119.085 120.200 -0.443 0.000 2.106 49 E HA -0.293 4.057 4.350 0.000 0.000 0.192 49 E C 2.108 178.674 176.600 -0.056 0.000 0.984 49 E CA 1.149 57.457 56.400 -0.154 0.000 0.806 49 E CB -0.124 29.616 29.700 0.068 0.000 0.750 49 E HN 0.446 nan 8.360 nan 0.000 0.458 50 Y N 0.945 121.107 120.300 -0.229 0.000 2.165 50 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 50 Y C 2.625 178.411 175.900 -0.189 0.000 1.155 50 Y CA 1.885 59.877 58.100 -0.179 0.000 1.164 50 Y CB -0.488 37.670 38.460 -0.504 0.000 0.978 50 Y HN -0.143 nan 8.280 nan 0.000 0.513 51 R N -0.539 119.717 120.500 -0.407 0.000 2.083 51 R HA -0.180 4.160 4.340 0.000 0.000 0.237 51 R C 2.160 178.292 176.300 -0.280 0.000 1.137 51 R CA 1.811 57.669 56.100 -0.402 0.000 0.951 51 R CB -1.557 28.489 30.300 -0.424 0.000 0.851 51 R HN 0.528 nan 8.270 nan 0.000 0.434 52 F N -0.609 119.178 119.950 -0.272 0.000 2.102 52 F HA -0.036 4.492 4.527 0.000 0.000 0.298 52 F C 2.177 177.703 175.800 -0.457 0.000 1.105 52 F CA 0.584 58.383 58.000 -0.335 0.000 1.239 52 F CB -1.353 37.447 39.000 -0.333 0.000 0.991 52 F HN 0.197 nan 8.300 nan 0.000 0.474 53 Y N 0.156 120.292 120.300 -0.275 0.000 2.274 53 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 53 Y C 2.403 178.100 175.900 -0.338 0.000 1.145 53 Y CA 1.039 58.923 58.100 -0.360 0.000 1.203 53 Y CB -0.142 38.164 38.460 -0.256 0.000 0.984 53 Y HN -0.107 nan 8.280 nan 0.000 0.533 54 K N -0.400 119.842 120.400 -0.264 0.000 2.076 54 K HA -0.136 4.184 4.320 0.000 0.000 0.204 54 K C 2.199 178.712 176.600 -0.145 0.000 1.051 54 K CA 0.768 56.896 56.287 -0.265 0.000 0.949 54 K CB -0.511 31.739 32.500 -0.415 0.000 0.726 54 K HN 0.179 nan 8.250 nan 0.000 0.443 55 Q N 0.667 120.396 119.800 -0.117 0.000 2.173 55 Q HA -0.088 4.252 4.340 0.000 0.000 0.208 55 Q C 2.068 178.028 176.000 -0.066 0.000 0.989 55 Q CA 1.149 56.914 55.803 -0.063 0.000 0.872 55 Q CB -0.341 28.389 28.738 -0.014 0.000 0.909 55 Q HN 0.396 nan 8.270 nan 0.000 0.420 56 L N 0.642 121.801 121.223 -0.106 0.000 2.628 56 L HA 0.116 4.456 4.340 0.000 0.000 0.229 56 L C 2.348 179.192 176.870 -0.044 0.000 1.137 56 L CA 0.579 55.366 54.840 -0.087 0.000 0.909 56 L CB -0.214 41.728 42.059 -0.194 0.000 1.137 56 L HN 0.373 nan 8.230 nan 0.000 0.470 57 S N 0.621 116.292 115.700 -0.047 0.000 2.400 57 S HA -0.193 4.277 4.470 0.000 0.000 0.232 57 S C 1.920 176.513 174.600 -0.012 0.000 1.025 57 S CA 0.993 59.172 58.200 -0.034 0.000 0.993 57 S CB -0.192 62.980 63.200 -0.047 0.000 0.808 57 S HN 0.371 nan 8.310 nan 0.000 0.478 58 A N 0.926 123.744 122.820 -0.003 0.000 2.252 58 A HA 0.320 4.640 4.320 0.000 0.000 0.207 58 A C 1.104 178.687 177.584 -0.002 0.000 1.194 58 A CA 0.795 52.835 52.037 0.006 0.000 0.809 58 A CB -0.698 18.314 19.000 0.019 0.000 0.814 58 A HN 0.615 nan 8.150 nan 0.000 0.482 59 T N -3.116 111.430 114.554 -0.013 0.000 2.932 59 T HA 0.540 4.891 4.350 0.000 0.000 0.289 59 T C 0.555 175.236 174.700 -0.031 0.000 1.039 59 T CA 0.483 62.549 62.100 -0.057 0.000 1.024 59 T CB 1.768 70.573 68.868 -0.105 0.000 1.090 59 T HN 0.331 nan 8.240 nan 0.000 0.496 60 E N 1.111 121.278 120.200 -0.055 0.000 2.465 60 E HA 0.283 4.633 4.350 0.000 0.000 0.191 60 E C 1.602 178.186 176.600 -0.027 0.000 1.053 60 E CA 0.475 56.868 56.400 -0.012 0.000 0.869 60 E CB -0.483 29.205 29.700 -0.019 0.000 0.977 60 E HN 0.887 nan 8.360 nan 0.000 0.483 61 G N 0.298 109.062 108.800 -0.059 0.000 3.042 61 G HA2 0.345 4.305 3.960 0.000 0.000 0.212 61 G HA3 0.345 4.305 3.960 0.000 0.000 0.212 61 G C 0.736 175.707 174.900 0.119 0.000 1.166 61 G CA 0.793 45.844 45.100 -0.081 0.000 0.767 61 G HN 0.817 nan 8.290 nan 0.000 0.546 62 V N -2.901 117.126 119.914 0.188 0.000 2.815 62 V HA 0.738 4.858 4.120 0.000 0.000 0.314 62 V C -2.607 173.628 176.094 0.236 0.000 1.064 62 V CA -3.045 59.423 62.300 0.281 0.000 0.952 62 V CB 2.254 34.229 31.823 0.253 0.000 1.020 62 V HN -0.080 nan 8.190 nan 0.000 0.439 63 P HA 0.147 nan 4.420 nan 0.000 0.269 63 P C -0.684 176.523 177.300 -0.154 0.000 1.209 63 P CA 0.032 63.118 63.100 -0.024 0.000 0.776 63 P CB 0.469 32.105 31.700 -0.106 0.000 0.876 64 Q N 0.765 120.436 119.800 -0.216 0.000 2.364 64 Q HA 0.217 4.557 4.340 0.000 0.000 0.267 64 Q C 0.063 175.662 176.000 -0.669 0.000 0.999 64 Q CA -0.110 55.460 55.803 -0.388 0.000 0.886 64 Q CB 0.862 29.349 28.738 -0.419 0.000 1.243 64 Q HN 0.330 nan 8.270 nan 0.000 0.415 65 V N 0.220 119.815 119.914 -0.532 0.000 2.483 65 V HA 0.314 4.435 4.120 0.000 0.000 0.295 65 V C -0.458 175.460 176.094 -0.294 0.000 1.035 65 V CA -0.551 61.510 62.300 -0.398 0.000 0.896 65 V CB 0.859 32.631 31.823 -0.084 0.000 0.986 65 V HN 0.706 nan 8.190 nan 0.000 0.447 66 Y N 2.497 122.876 120.300 0.132 0.000 2.483 66 Y HA 0.493 5.043 4.550 0.000 0.000 0.258 66 Y C 0.257 176.337 175.900 0.299 0.000 1.083 66 Y CA -0.219 58.004 58.100 0.205 0.000 1.283 66 Y CB 0.564 39.150 38.460 0.209 0.000 1.178 66 Y HN 0.753 nan 8.280 nan 0.000 0.515 67 Y N -0.390 119.996 120.300 0.143 0.000 2.521 67 Y HA 0.458 5.008 4.550 0.000 0.000 0.328 67 Y C -2.425 173.396 175.900 -0.131 0.000 1.151 67 Y CA -2.568 55.554 58.100 0.038 0.000 1.054 67 Y CB 1.324 39.798 38.460 0.024 0.000 1.338 67 Y HN -0.135 nan 8.280 nan 0.000 0.453 68 F N 4.828 124.058 119.950 -1.200 0.000 2.557 68 F HA 0.857 5.384 4.527 0.000 0.000 0.316 68 F C -0.345 174.681 175.800 -1.290 0.000 1.141 68 F CA 0.250 57.499 58.000 -1.251 0.000 0.922 68 F CB 1.765 39.897 39.000 -1.446 0.000 1.194 68 F HN 0.828 nan 8.300 nan 0.000 0.443 69 G N 4.682 112.463 108.800 -1.699 0.000 2.327 69 G HA2 0.345 4.305 3.960 0.000 0.000 0.291 69 G HA3 0.345 4.305 3.960 0.000 0.000 0.291 69 G C -3.414 171.221 174.900 -0.441 0.000 1.290 69 G CA -0.902 43.625 45.100 -0.956 0.000 0.857 69 G HN 0.420 nan 8.290 nan 0.000 0.520 73 K N 0.663 121.104 120.400 0.070 0.000 2.569 73 K HA 0.312 4.632 4.320 0.000 0.000 0.193 73 K C -0.720 175.596 176.600 -0.473 0.000 1.026 73 K CA 0.243 56.419 56.287 -0.185 0.000 1.093 73 K CB -0.475 31.869 32.500 -0.260 0.000 0.849 73 K HN 0.433 nan 8.250 nan 0.000 0.509 74 Y N -0.707 119.585 120.300 -0.014 0.000 2.605 74 Y HA 0.320 4.870 4.550 0.000 0.000 0.343 74 Y C 0.485 176.349 175.900 -0.059 0.000 1.036 74 Y CA -1.276 56.812 58.100 -0.021 0.000 1.065 74 Y CB 1.205 39.660 38.460 -0.008 0.000 1.288 74 Y HN -0.179 nan 8.280 nan 0.000 0.481 75 N N 0.797 119.538 118.700 0.068 0.000 2.487 75 N HA 0.720 5.460 4.740 0.000 0.000 0.292 75 N C -1.212 174.247 175.510 -0.084 0.000 1.108 75 N CA -0.298 52.674 53.050 -0.130 0.000 0.956 75 N CB 1.789 40.132 38.487 -0.240 0.000 1.176 75 N HN 0.759 nan 8.380 nan 0.000 0.484 76 A N 1.593 124.270 122.820 -0.238 0.000 2.393 76 A HA 0.601 4.921 4.320 0.000 0.000 0.306 76 A C -0.793 176.708 177.584 -0.138 0.000 1.050 76 A CA -0.637 51.347 52.037 -0.087 0.000 0.724 76 A CB 1.181 20.197 19.000 0.026 0.000 1.248 76 A HN 0.670 nan 8.150 nan 0.000 0.424 77 M N 3.545 123.174 119.600 0.048 0.000 2.114 77 M HA 0.524 5.004 4.480 0.000 0.000 0.332 77 M C -1.687 174.626 176.300 0.021 0.000 1.014 77 M CA -0.537 54.819 55.300 0.093 0.000 0.956 77 M CB 1.115 33.860 32.600 0.242 0.000 1.551 77 M HN 0.405 nan 8.290 nan 0.000 0.427 78 V N 6.704 126.605 119.914 -0.021 0.000 2.383 78 V HA 0.485 4.605 4.120 0.000 0.000 0.275 78 V C -0.467 175.614 176.094 -0.022 0.000 1.036 78 V CA -0.491 61.747 62.300 -0.102 0.000 0.889 78 V CB 1.204 32.749 31.823 -0.464 0.000 0.985 78 V HN 0.781 nan 8.190 nan 0.000 0.459 79 L N 2.906 124.120 121.223 -0.014 0.000 2.309 79 L HA 0.562 4.902 4.340 0.000 0.000 0.261 79 L C 0.118 177.034 176.870 0.076 0.000 1.021 79 L CA -0.686 54.085 54.840 -0.116 0.000 0.823 79 L CB 1.489 43.428 42.059 -0.199 0.000 1.366 79 L HN 0.610 nan 8.230 nan 0.000 0.423 80 E N 0.917 121.105 120.200 -0.020 0.000 2.442 80 E HA 0.127 4.477 4.350 0.000 0.000 0.262 80 E C -1.097 175.540 176.600 0.060 0.000 1.004 80 E CA -0.335 56.161 56.400 0.160 0.000 0.928 80 E CB 0.796 30.516 29.700 0.033 0.000 0.937 80 E HN 0.456 nan 8.360 nan 0.000 0.446 81 L N 5.971 127.246 121.223 0.087 0.000 2.264 81 L HA 0.353 4.693 4.340 0.000 0.000 0.289 81 L C -1.066 175.788 176.870 -0.027 0.000 1.044 81 L CA -0.048 54.808 54.840 0.027 0.000 0.807 81 L CB 0.652 42.742 42.059 0.052 0.000 1.192 81 L HN 0.583 nan 8.230 nan 0.000 0.425 82 L N 3.466 124.644 121.223 -0.076 0.000 2.491 82 L HA 0.767 5.107 4.340 0.000 0.000 0.264 82 L C 0.981 177.793 176.870 -0.098 0.000 1.053 82 L CA -0.653 54.102 54.840 -0.142 0.000 0.858 82 L CB 1.004 42.919 42.059 -0.239 0.000 1.519 82 L HN 0.689 nan 8.230 nan 0.000 0.508 83 G N -0.922 107.817 108.800 -0.101 0.000 2.543 83 G HA2 0.468 4.428 3.960 0.000 0.000 0.267 83 G HA3 0.468 4.428 3.960 0.000 0.000 0.267 83 G C -2.636 172.214 174.900 -0.083 0.000 1.406 83 G CA -0.984 44.067 45.100 -0.081 0.000 1.048 83 G HN 0.299 nan 8.290 nan 0.000 0.548 84 P HA 0.162 nan 4.420 nan 0.000 0.270 84 P C 0.221 177.450 177.300 -0.117 0.000 1.223 84 P CA -0.265 62.767 63.100 -0.115 0.000 0.785 84 P CB 0.780 32.381 31.700 -0.166 0.000 0.923 85 S N 1.186 116.844 115.700 -0.070 0.000 2.632 85 S HA 0.205 4.675 4.470 0.000 0.000 0.267 85 S C 1.331 175.904 174.600 -0.045 0.000 1.276 85 S CA -0.573 57.614 58.200 -0.021 0.000 0.998 85 S CB -0.006 63.207 63.200 0.023 0.000 0.953 85 S HN 0.305 nan 8.310 nan 0.000 0.547 86 L N 0.139 121.392 121.223 0.050 0.000 2.191 86 L HA -0.077 4.263 4.340 0.000 0.000 0.212 86 L C 2.816 179.828 176.870 0.237 0.000 1.103 86 L CA 1.588 56.484 54.840 0.094 0.000 0.769 86 L CB -0.634 41.595 42.059 0.283 0.000 0.908 86 L HN 0.798 nan 8.230 nan 0.000 0.438 87 E N 0.524 120.867 120.200 0.239 0.000 2.072 87 E HA -0.202 4.148 4.350 0.000 0.000 0.191 87 E C 1.733 178.462 176.600 0.216 0.000 0.985 87 E CA 1.328 57.901 56.400 0.288 0.000 0.801 87 E CB 0.001 29.837 29.700 0.226 0.000 0.750 87 E HN 0.344 nan 8.360 nan 0.000 0.452 88 D N 0.104 120.563 120.400 0.099 0.000 2.104 88 D HA -0.170 4.470 4.640 0.000 0.000 0.194 88 D C 2.050 178.366 176.300 0.028 0.000 0.994 88 D CA 1.128 55.153 54.000 0.041 0.000 0.830 88 D CB -0.226 40.562 40.800 -0.019 0.000 0.959 88 D HN 0.281 nan 8.370 nan 0.000 0.452 89 L N -0.321 120.888 121.223 -0.023 0.000 2.141 89 L HA -0.104 4.236 4.340 0.000 0.000 0.209 89 L C 2.372 179.388 176.870 0.243 0.000 1.094 89 L CA 0.361 55.183 54.840 -0.030 0.000 0.763 89 L CB -0.354 41.396 42.059 -0.514 0.000 0.908 89 L HN -0.081 nan 8.230 nan 0.000 0.437 90 F N 1.402 121.376 119.950 0.041 0.000 2.095 90 F HA -0.259 4.268 4.527 0.000 0.000 0.298 90 F C 2.321 178.041 175.800 -0.133 0.000 1.104 90 F CA 1.632 59.483 58.000 -0.249 0.000 1.232 90 F CB -0.345 38.532 39.000 -0.204 0.000 0.987 90 F HN 0.128 nan 8.300 nan 0.000 0.475 91 D N 0.219 120.616 120.400 -0.005 0.000 2.123 91 D HA -0.190 4.450 4.640 0.000 0.000 0.196 91 D C 2.409 178.664 176.300 -0.076 0.000 0.992 91 D CA 1.321 55.273 54.000 -0.081 0.000 0.833 91 D CB -0.470 40.340 40.800 0.017 0.000 0.954 91 D HN 0.283 nan 8.370 nan 0.000 0.455 92 L N 0.276 121.498 121.223 -0.002 0.000 2.127 92 L HA -0.160 4.180 4.340 0.000 0.000 0.211 92 L C 1.873 178.764 176.870 0.036 0.000 1.089 92 L CA 1.072 55.931 54.840 0.032 0.000 0.757 92 L CB 0.023 42.131 42.059 0.082 0.000 0.899 92 L HN 0.076 nan 8.230 nan 0.000 0.434 93 C N 0.290 119.610 119.300 0.032 0.000 2.435 93 C HA 0.182 4.642 4.460 0.000 0.000 0.326 93 C C 0.340 175.247 174.990 -0.138 0.000 1.328 93 C CA -0.996 58.043 59.018 0.036 0.000 1.741 93 C CB -1.839 26.047 27.740 0.244 0.000 1.998 93 C HN 0.513 nan 8.230 nan 0.000 0.585 94 D N 1.001 121.290 120.400 -0.185 0.000 2.772 94 D HA -0.203 4.437 4.640 0.000 0.000 0.233 94 D C 0.763 176.809 176.300 -0.422 0.000 1.143 94 D CA 1.117 54.980 54.000 -0.229 0.000 0.700 94 D CB -0.955 39.768 40.800 -0.129 0.000 1.076 94 D HN 0.662 nan 8.370 nan 0.000 0.430 95 R N -1.598 118.416 120.500 -0.809 0.000 3.525 95 R HA -0.227 4.113 4.340 0.000 0.000 0.276 95 R C -0.423 175.142 176.300 -1.225 0.000 1.116 95 R CA 1.570 56.761 56.100 -1.515 0.000 0.745 95 R CB -1.468 28.396 30.300 -0.726 0.000 1.185 95 R HN 0.457 nan 8.270 nan 0.000 0.454 96 T N -1.450 112.596 114.554 -0.845 0.000 3.012 96 T HA 0.639 4.989 4.350 0.000 0.000 0.330 96 T C -1.435 173.247 174.700 -0.030 0.000 1.321 96 T CA -0.789 61.178 62.100 -0.222 0.000 1.067 96 T CB 0.775 69.600 68.868 -0.073 0.000 1.235 96 T HN 0.058 nan 8.240 nan 0.000 0.479 97 F N 2.615 122.694 119.950 0.215 0.000 2.522 97 F HA 0.592 5.119 4.527 0.000 0.000 0.324 97 F C 1.242 177.065 175.800 0.039 0.000 1.077 97 F CA -0.907 57.151 58.000 0.097 0.000 0.944 97 F CB 2.039 41.064 39.000 0.041 0.000 1.175 97 F HN 0.792 nan 8.300 nan 0.000 0.468 98 T N 0.043 114.706 114.554 0.182 0.000 2.813 98 T HA 0.184 4.534 4.350 0.000 0.000 0.297 98 T C 1.170 175.864 174.700 -0.011 0.000 1.036 98 T CA -0.573 61.557 62.100 0.050 0.000 1.044 98 T CB 0.722 69.550 68.868 -0.067 0.000 0.993 98 T HN 0.562 nan 8.240 nan 0.000 0.535 99 L N 0.908 122.135 121.223 0.005 0.000 2.042 99 L HA 0.001 4.341 4.340 0.000 0.000 0.210 99 L C 2.679 179.441 176.870 -0.181 0.000 1.076 99 L CA 1.955 56.800 54.840 0.008 0.000 0.749 99 L CB -0.951 41.223 42.059 0.192 0.000 0.893 99 L HN 0.909 nan 8.230 nan 0.000 0.432 100 K N -1.353 118.712 120.400 -0.559 0.000 2.032 100 K HA -0.199 4.121 4.320 0.000 0.000 0.209 100 K C 1.916 178.228 176.600 -0.481 0.000 1.048 100 K CA 2.136 57.890 56.287 -0.887 0.000 0.927 100 K CB -0.284 31.412 32.500 -1.340 0.000 0.712 100 K HN 0.423 nan 8.250 nan 0.000 0.441 101 T N 0.802 115.091 114.554 -0.441 0.000 2.737 101 T HA -0.098 4.252 4.350 0.000 0.000 0.265 101 T C 1.882 176.362 174.700 -0.368 0.000 1.038 101 T CA 1.398 63.241 62.100 -0.428 0.000 1.144 101 T CB -0.123 68.415 68.868 -0.550 0.000 0.866 101 T HN 0.014 nan 8.240 nan 0.000 0.434 102 V N 1.559 121.309 119.914 -0.274 0.000 2.392 102 V HA -0.129 3.991 4.120 0.000 0.000 0.249 102 V C 2.435 178.302 176.094 -0.378 0.000 1.059 102 V CA 1.474 63.655 62.300 -0.198 0.000 1.051 102 V CB -0.661 31.138 31.823 -0.039 0.000 0.658 102 V HN 0.435 nan 8.190 nan 0.000 0.455 103 L N -1.478 119.522 121.223 -0.371 0.000 2.109 103 L HA -0.162 4.178 4.340 0.000 0.000 0.207 103 L C 2.501 179.107 176.870 -0.439 0.000 1.086 103 L CA 1.522 56.101 54.840 -0.435 0.000 0.760 103 L CB -0.402 41.576 42.059 -0.135 0.000 0.910 103 L HN 0.293 nan 8.230 nan 0.000 0.437 104 M N -0.506 118.793 119.600 -0.501 0.000 2.117 104 M HA -0.221 4.259 4.480 0.000 0.000 0.262 104 M C 2.267 178.465 176.300 -0.170 0.000 1.065 104 M CA 1.858 56.799 55.300 -0.600 0.000 1.114 104 M CB -0.293 31.793 32.600 -0.856 0.000 1.361 104 M HN 0.176 nan 8.290 nan 0.000 0.408 105 I N -0.029 120.459 120.570 -0.138 0.000 2.142 105 I HA -0.288 3.882 4.170 0.000 0.000 0.240 105 I C 2.699 178.746 176.117 -0.116 0.000 1.078 105 I CA 1.432 62.696 61.300 -0.060 0.000 1.343 105 I CB -0.626 37.336 38.000 -0.063 0.000 1.046 105 I HN 0.261 nan 8.210 nan 0.000 0.405 106 A N 0.855 123.435 122.820 -0.400 0.000 1.908 106 A HA -0.192 4.128 4.320 0.000 0.000 0.218 106 A C 2.302 179.767 177.584 -0.198 0.000 1.181 106 A CA 1.624 53.242 52.037 -0.699 0.000 0.627 106 A CB -0.897 17.097 19.000 -1.677 0.000 0.818 106 A HN 0.394 nan 8.150 nan 0.000 0.445 107 I N -0.559 119.943 120.570 -0.113 0.000 2.179 107 I HA -0.330 3.840 4.170 0.000 0.000 0.242 107 I C 2.842 178.997 176.117 0.062 0.000 1.088 107 I CA 1.651 62.978 61.300 0.044 0.000 1.357 107 I CB -0.376 37.661 38.000 0.062 0.000 1.051 107 I HN 0.441 nan 8.210 nan 0.000 0.409 108 Q N 0.236 120.079 119.800 0.071 0.000 2.084 108 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 108 Q C 2.357 178.383 176.000 0.043 0.000 0.978 108 Q CA 1.393 57.241 55.803 0.075 0.000 0.844 108 Q CB -0.116 28.699 28.738 0.130 0.000 0.898 108 Q HN 0.537 nan 8.270 nan 0.000 0.426 109 L N 0.007 121.248 121.223 0.031 0.000 2.179 109 L HA -0.117 4.223 4.340 0.000 0.000 0.208 109 L C 2.239 179.161 176.870 0.086 0.000 1.096 109 L CA 0.527 55.365 54.840 -0.003 0.000 0.779 109 L CB -0.295 41.706 42.059 -0.098 0.000 0.922 109 L HN 0.243 nan 8.230 nan 0.000 0.443 110 I N -0.173 120.504 120.570 0.178 0.000 2.163 110 I HA -0.306 3.865 4.170 0.000 0.000 0.243 110 I C 2.523 178.731 176.117 0.152 0.000 1.085 110 I CA 1.697 63.141 61.300 0.241 0.000 1.347 110 I CB -0.523 37.659 38.000 0.303 0.000 1.044 110 I HN 0.239 nan 8.210 nan 0.000 0.408 111 T N -0.060 114.566 114.554 0.119 0.000 2.684 111 T HA -0.223 4.127 4.350 0.000 0.000 0.267 111 T C 2.052 176.835 174.700 0.138 0.000 1.036 111 T CA 1.329 63.504 62.100 0.124 0.000 1.148 111 T CB -0.259 68.657 68.868 0.080 0.000 0.863 111 T HN 0.111 nan 8.240 nan 0.000 0.436 112 R N 0.579 121.114 120.500 0.058 0.000 2.081 112 R HA 0.111 4.451 4.340 0.000 0.000 0.235 112 R C 2.255 178.559 176.300 0.007 0.000 1.131 112 R CA 1.289 57.412 56.100 0.038 0.000 0.960 112 R CB -0.788 29.523 30.300 0.019 0.000 0.856 112 R HN 0.255 nan 8.270 nan 0.000 0.436 113 M N 0.495 120.060 119.600 -0.060 0.000 2.175 113 M HA -0.062 4.419 4.480 0.000 0.000 0.264 113 M C 1.855 177.882 176.300 -0.455 0.000 1.063 113 M CA 1.576 56.728 55.300 -0.247 0.000 1.119 113 M CB -0.390 32.120 32.600 -0.149 0.000 1.377 113 M HN 0.241 nan 8.290 nan 0.000 0.415 114 E N -1.233 118.751 120.200 -0.359 0.000 2.070 114 E HA -0.262 4.088 4.350 0.000 0.000 0.197 114 E C 1.860 178.203 176.600 -0.428 0.000 1.004 114 E CA 1.842 57.789 56.400 -0.754 0.000 0.805 114 E CB -0.277 28.917 29.700 -0.844 0.000 0.744 114 E HN 0.640 nan 8.360 nan 0.000 0.451 115 Y N -0.247 119.914 120.300 -0.233 0.000 2.242 115 Y HA -0.175 4.375 4.550 0.000 0.000 0.291 115 Y C 2.327 178.192 175.900 -0.058 0.000 1.137 115 Y CA 0.825 58.853 58.100 -0.119 0.000 1.181 115 Y CB -0.010 38.402 38.460 -0.080 0.000 0.989 115 Y HN -0.028 nan 8.280 nan 0.000 0.527 116 V N -0.170 119.782 119.914 0.064 0.000 2.255 116 V HA -0.371 3.749 4.120 0.000 0.000 0.247 116 V C 1.951 178.159 176.094 0.189 0.000 1.051 116 V CA 2.378 64.739 62.300 0.102 0.000 1.018 116 V CB -0.837 31.053 31.823 0.113 0.000 0.641 116 V HN 0.534 nan 8.190 nan 0.000 0.445 117 H N -0.144 118.983 119.070 0.095 0.000 2.352 117 H HA -0.157 4.399 4.556 0.000 0.000 0.299 117 H C 2.447 177.875 175.328 0.166 0.000 1.097 117 H CA 1.506 57.667 56.048 0.189 0.000 1.311 117 H CB -0.202 29.650 29.762 0.149 0.000 1.377 117 H HN 0.402 nan 8.280 nan 0.000 0.504 118 T N 1.145 115.761 114.554 0.103 0.000 2.849 118 T HA -0.095 4.255 4.350 0.000 0.000 0.270 118 T C 1.506 176.213 174.700 0.010 0.000 1.066 118 T CA 0.982 63.077 62.100 -0.007 0.000 1.130 118 T CB 0.008 68.753 68.868 -0.205 0.000 0.864 118 T HN 0.228 nan 8.240 nan 0.000 0.481 119 K N 1.195 121.617 120.400 0.037 0.000 2.469 119 K HA 0.280 4.600 4.320 0.000 0.000 0.201 119 K C 0.654 177.240 176.600 -0.024 0.000 1.028 119 K CA 0.022 56.313 56.287 0.006 0.000 1.170 119 K CB 0.202 32.706 32.500 0.008 0.000 0.874 119 K HN 0.237 nan 8.250 nan 0.000 0.507 120 S N 0.126 115.803 115.700 -0.039 0.000 3.482 120 S HA -0.152 4.318 4.470 0.000 0.000 0.294 120 S C -0.005 174.482 174.600 -0.188 0.000 1.244 120 S CA 0.533 58.554 58.200 -0.297 0.000 0.911 120 S CB -1.686 61.330 63.200 -0.306 0.000 1.070 120 S HN 0.321 nan 8.310 nan 0.000 0.614 121 L N 1.347 122.656 121.223 0.143 0.000 2.362 121 L HA 0.766 5.106 4.340 0.000 0.000 0.271 121 L C 0.288 177.370 176.870 0.353 0.000 1.002 121 L CA -1.078 53.847 54.840 0.142 0.000 0.818 121 L CB 1.477 43.490 42.059 -0.077 0.000 1.298 121 L HN 0.300 nan 8.230 nan 0.000 0.420 122 I N -1.580 119.123 120.570 0.222 0.000 2.607 122 I HA 0.339 4.510 4.170 0.000 0.000 0.305 122 I C -0.010 176.198 176.117 0.152 0.000 0.995 122 I CA -0.563 60.825 61.300 0.145 0.000 1.148 122 I CB 1.536 39.488 38.000 -0.080 0.000 1.323 122 I HN 0.637 nan 8.210 nan 0.000 0.461 123 Y N 3.360 123.700 120.300 0.066 0.000 2.353 123 Y HA 0.212 4.762 4.550 0.000 0.000 0.294 123 Y C 1.332 177.191 175.900 -0.069 0.000 1.135 123 Y CA 0.550 58.635 58.100 -0.026 0.000 1.176 123 Y CB 0.358 38.802 38.460 -0.025 0.000 1.124 123 Y HN 0.690 nan 8.280 nan 0.000 0.537 124 R N 0.236 120.678 120.500 -0.097 0.000 3.951 124 R HA -0.229 4.111 4.340 0.000 0.000 0.352 124 R C -0.793 175.327 176.300 -0.301 0.000 1.178 124 R CA 1.116 57.119 56.100 -0.161 0.000 0.949 124 R CB -1.839 28.378 30.300 -0.138 0.000 1.452 124 R HN 0.359 nan 8.270 nan 0.000 0.540 125 D N -0.178 119.881 120.400 -0.569 0.000 2.940 125 D HA 0.137 4.777 4.640 0.000 0.000 0.366 125 D C -0.704 175.480 176.300 -0.194 0.000 1.446 125 D CA -0.161 53.537 54.000 -0.502 0.000 0.780 125 D CB 0.708 41.053 40.800 -0.759 0.000 1.206 125 D HN -0.025 nan 8.370 nan 0.000 0.454 126 V N 2.644 122.619 119.914 0.101 0.000 2.485 126 V HA 0.206 4.326 4.120 0.000 0.000 0.287 126 V C 0.460 176.568 176.094 0.024 0.000 1.022 126 V CA 0.648 63.097 62.300 0.249 0.000 1.067 126 V CB 0.313 32.288 31.823 0.253 0.000 0.967 126 V HN 0.295 nan 8.190 nan 0.000 0.479 127 K N 4.377 124.734 120.400 -0.072 0.000 2.625 127 K HA 0.434 4.754 4.320 0.000 0.000 0.284 127 K C -2.972 173.533 176.600 -0.157 0.000 0.984 127 K CA -1.549 54.521 56.287 -0.361 0.000 0.865 127 K CB 1.511 33.925 32.500 -0.142 0.000 1.468 127 K HN 0.111 nan 8.250 nan 0.000 0.407 128 P HA -0.175 nan 4.420 nan 0.000 0.223 128 P C 0.528 177.914 177.300 0.144 0.000 1.151 128 P CA 1.091 64.295 63.100 0.175 0.000 0.787 128 P CB 0.100 31.925 31.700 0.209 0.000 0.788 129 E N -0.663 119.551 120.200 0.024 0.000 2.347 129 E HA -0.093 4.257 4.350 0.000 0.000 0.196 129 E C 0.684 177.237 176.600 -0.079 0.000 1.008 129 E CA 0.799 57.202 56.400 0.004 0.000 0.852 129 E CB -0.992 28.716 29.700 0.012 0.000 0.783 129 E HN 0.286 nan 8.360 nan 0.000 0.505 130 N N -0.054 118.498 118.700 -0.246 0.000 2.230 130 N HA 0.152 4.892 4.740 0.000 0.000 0.202 130 N C -1.001 174.096 175.510 -0.687 0.000 1.119 130 N CA 0.041 52.830 53.050 -0.436 0.000 0.851 130 N CB 0.160 38.347 38.487 -0.500 0.000 0.990 130 N HN 0.058 nan 8.380 nan 0.000 0.497 131 F N 0.776 120.751 119.950 0.042 0.000 2.477 131 F HA 0.495 5.022 4.527 0.000 0.000 0.335 131 F C -0.084 175.743 175.800 0.045 0.000 1.130 131 F CA -0.885 57.146 58.000 0.052 0.000 0.948 131 F CB 1.598 40.635 39.000 0.062 0.000 1.154 131 F HN -0.361 nan 8.300 nan 0.000 0.439 132 L N 4.378 125.736 121.223 0.225 0.000 2.365 132 L HA 0.670 5.010 4.340 0.000 0.000 0.273 132 L C -0.125 176.854 176.870 0.182 0.000 1.000 132 L CA -1.486 53.422 54.840 0.112 0.000 0.819 132 L CB 1.919 43.999 42.059 0.036 0.000 1.284 132 L HN 0.429 nan 8.230 nan 0.000 0.418 133 V N -0.436 119.511 119.914 0.056 0.000 3.185 133 V HA 0.556 4.676 4.120 0.000 0.000 0.305 133 V C 0.888 177.039 176.094 0.095 0.000 1.090 133 V CA -0.259 62.117 62.300 0.126 0.000 1.107 133 V CB 0.472 32.303 31.823 0.013 0.000 1.061 133 V HN 0.837 nan 8.190 nan 0.000 0.480 134 G N 0.880 109.781 108.800 0.168 0.000 2.683 134 G HA2 0.329 4.289 3.960 0.000 0.000 0.260 134 G HA3 0.329 4.289 3.960 0.000 0.000 0.260 134 G C -0.049 174.827 174.900 -0.041 0.000 1.238 134 G CA -0.720 44.387 45.100 0.012 0.000 0.934 134 G HN 1.077 nan 8.290 nan 0.000 0.534 135 R N 0.604 121.069 120.500 -0.059 0.000 2.347 135 R HA 0.253 4.593 4.340 0.000 0.000 0.304 135 R C -2.209 174.071 176.300 -0.034 0.000 1.072 135 R CA -1.101 54.973 56.100 -0.044 0.000 0.980 135 R CB 0.360 30.643 30.300 -0.028 0.000 0.986 135 R HN 0.170 nan 8.270 nan 0.000 0.448 136 P HA -0.087 nan 4.420 nan 0.000 0.261 136 P C 0.361 177.650 177.300 -0.019 0.000 1.165 136 P CA 1.564 64.650 63.100 -0.024 0.000 0.759 136 P CB 0.637 32.334 31.700 -0.004 0.000 0.772 137 G N 1.626 110.408 108.800 -0.030 0.000 2.253 137 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 137 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 137 G C 0.463 175.354 174.900 -0.015 0.000 0.998 137 G CA 0.463 45.555 45.100 -0.013 0.000 0.621 137 G HN 0.827 nan 8.290 nan 0.000 0.524 138 T N -2.411 112.130 114.554 -0.022 0.000 2.816 138 T HA 0.664 5.014 4.350 0.000 0.000 0.282 138 T C 1.601 176.291 174.700 -0.017 0.000 0.993 138 T CA 1.070 63.166 62.100 -0.007 0.000 0.994 138 T CB 1.407 70.280 68.868 0.008 0.000 1.025 138 T HN 1.260 nan 8.240 nan 0.000 0.529 139 K N 0.601 121.004 120.400 0.005 0.000 2.009 139 K HA -0.050 4.270 4.320 0.000 0.000 0.210 139 K C 2.334 178.930 176.600 -0.007 0.000 1.049 139 K CA 1.539 57.829 56.287 0.004 0.000 0.929 139 K CB -1.033 31.478 32.500 0.019 0.000 0.714 139 K HN 0.509 nan 8.250 nan 0.000 0.440 140 R N 1.351 121.864 120.500 0.022 0.000 2.752 140 R HA 0.084 4.425 4.340 0.000 0.000 0.279 140 R C 2.151 178.489 176.300 0.063 0.000 1.212 140 R CA 0.502 56.627 56.100 0.042 0.000 1.169 140 R CB -0.830 29.541 30.300 0.118 0.000 1.286 140 R HN 0.922 nan 8.270 nan 0.000 0.564 141 Q N -1.035 118.736 119.800 -0.048 0.000 2.226 141 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 141 Q C 0.918 176.875 176.000 -0.072 0.000 0.975 141 Q CA 1.546 57.288 55.803 -0.102 0.000 0.866 141 Q CB -0.132 28.460 28.738 -0.244 0.000 0.915 141 Q HN 0.492 nan 8.270 nan 0.000 0.440 142 H N 0.320 119.438 119.070 0.079 0.000 2.553 142 H HA 0.406 4.962 4.556 0.000 0.000 0.265 142 H C 0.331 175.752 175.328 0.156 0.000 0.964 142 H CA 0.430 56.565 56.048 0.145 0.000 1.156 142 H CB 0.199 29.902 29.762 -0.098 0.000 1.411 142 H HN 0.379 nan 8.280 nan 0.000 0.558 143 A N 1.808 124.706 122.820 0.129 0.000 2.388 143 A HA 0.362 4.682 4.320 0.000 0.000 0.257 143 A C 0.377 178.017 177.584 0.093 0.000 1.095 143 A CA -0.327 51.741 52.037 0.052 0.000 0.791 143 A CB 0.245 19.152 19.000 -0.155 0.000 1.029 143 A HN 0.122 nan 8.150 nan 0.000 0.489 144 I N 2.224 122.839 120.570 0.076 0.000 2.365 144 I HA 0.309 4.479 4.170 0.000 0.000 0.291 144 I C -0.172 175.944 176.117 -0.002 0.000 1.004 144 I CA -0.062 61.312 61.300 0.124 0.000 1.311 144 I CB 0.545 38.622 38.000 0.129 0.000 1.401 144 I HN 0.669 nan 8.210 nan 0.000 0.491 145 H N 4.745 123.914 119.070 0.165 0.000 2.670 145 H HA 0.581 5.137 4.556 0.000 0.000 0.361 145 H C -0.526 174.947 175.328 0.241 0.000 1.169 145 H CA -0.638 55.511 56.048 0.168 0.000 1.198 145 H CB 2.699 32.537 29.762 0.126 0.000 1.700 145 H HN 0.536 nan 8.280 nan 0.000 0.542 146 I N 3.644 124.416 120.570 0.337 0.000 2.377 146 I HA 0.408 4.578 4.170 0.000 0.000 0.293 146 I C -0.818 175.446 176.117 0.245 0.000 0.987 146 I CA -0.651 60.767 61.300 0.197 0.000 1.185 146 I CB 0.401 38.461 38.000 0.101 0.000 1.341 146 I HN 0.606 nan 8.210 nan 0.000 0.455 147 I N 3.545 124.150 120.570 0.060 0.000 3.108 147 I HA 0.634 4.804 4.170 0.000 0.000 0.312 147 I C -1.053 175.065 176.117 0.001 0.000 1.095 147 I CA -0.734 60.707 61.300 0.236 0.000 1.000 147 I CB 1.860 39.974 38.000 0.189 0.000 1.229 147 I HN 0.581 nan 8.210 nan 0.000 0.454 148 D N 1.813 122.319 120.400 0.177 0.000 4.161 148 D HA -0.193 4.447 4.640 0.000 0.000 0.246 148 D C -0.910 175.253 176.300 -0.228 0.000 1.064 148 D CA 0.683 54.704 54.000 0.035 0.000 1.187 148 D CB -0.748 40.032 40.800 -0.034 0.000 0.871 148 D HN 0.597 nan 8.370 nan 0.000 0.413 149 F N 0.545 120.460 119.950 -0.058 0.000 2.730 149 F HA 0.350 4.878 4.527 0.000 0.000 0.295 149 F C 2.206 178.023 175.800 0.028 0.000 1.143 149 F CA 0.102 58.077 58.000 -0.043 0.000 1.367 149 F CB 0.692 39.624 39.000 -0.113 0.000 0.970 149 F HN 0.378 nan 8.300 nan 0.000 0.514 150 G N 0.175 109.008 108.800 0.054 0.000 2.448 150 G HA2 -0.155 3.805 3.960 0.000 0.000 0.219 150 G HA3 -0.155 3.805 3.960 0.000 0.000 0.219 150 G C 1.431 176.336 174.900 0.009 0.000 1.127 150 G CA 0.591 45.719 45.100 0.046 0.000 0.766 150 G HN 0.401 nan 8.290 nan 0.000 0.552 151 L N 0.352 121.515 121.223 -0.100 0.000 2.640 151 L HA 0.378 4.718 4.340 0.000 0.000 0.230 151 L C 1.689 178.494 176.870 -0.109 0.000 1.123 151 L CA -0.400 54.367 54.840 -0.120 0.000 0.900 151 L CB -0.018 41.913 42.059 -0.214 0.000 1.146 151 L HN 0.205 nan 8.230 nan 0.000 0.484 152 A N 1.438 124.213 122.820 -0.075 0.000 2.386 152 A HA 0.362 4.682 4.320 0.000 0.000 0.246 152 A C 0.124 177.646 177.584 -0.104 0.000 1.089 152 A CA 0.190 52.151 52.037 -0.127 0.000 0.790 152 A CB 0.505 19.414 19.000 -0.152 0.000 1.042 152 A HN 0.254 nan 8.150 nan 0.000 0.497 153 K N 0.737 121.019 120.400 -0.196 0.000 2.557 153 K HA 0.249 4.570 4.320 0.000 0.000 0.261 153 K C -1.165 175.385 176.600 -0.084 0.000 0.932 153 K CA -0.438 55.811 56.287 -0.064 0.000 0.829 153 K CB 1.298 33.806 32.500 0.012 0.000 1.358 153 K HN 0.732 nan 8.250 nan 0.000 0.430 154 E N 3.510 123.696 120.200 -0.023 0.000 2.351 154 E HA -0.019 4.331 4.350 0.000 0.000 0.266 154 E C -0.250 176.336 176.600 -0.023 0.000 1.031 154 E CA 0.148 56.524 56.400 -0.039 0.000 0.911 154 E CB 0.298 29.995 29.700 -0.005 0.000 0.986 154 E HN 0.563 nan 8.360 nan 0.000 0.446 155 Y N 2.184 122.390 120.300 -0.156 0.000 2.458 155 Y HA 0.362 4.912 4.550 0.000 0.000 0.256 155 Y C -0.012 175.711 175.900 -0.295 0.000 1.159 155 Y CA -0.425 57.509 58.100 -0.277 0.000 1.261 155 Y CB 0.347 38.554 38.460 -0.422 0.000 1.119 155 Y HN 0.202 nan 8.280 nan 0.000 0.524 156 I N 2.201 122.418 120.570 -0.589 0.000 2.382 156 I HA 0.351 4.521 4.170 0.000 0.000 0.286 156 I C -0.044 175.971 176.117 -0.171 0.000 1.002 156 I CA -0.639 60.449 61.300 -0.354 0.000 1.135 156 I CB 0.982 38.748 38.000 -0.390 0.000 1.288 156 I HN 0.325 nan 8.210 nan 0.000 0.448 157 D N 8.423 128.780 120.400 -0.072 0.000 2.458 157 D HA 0.362 5.003 4.640 0.000 0.000 0.243 157 D C -2.421 173.860 176.300 -0.032 0.000 1.146 157 D CA -0.912 53.072 54.000 -0.027 0.000 0.877 157 D CB -0.101 40.706 40.800 0.012 0.000 1.176 157 D HN 0.291 nan 8.370 nan 0.000 0.461 161 K N -0.169 120.228 120.400 -0.005 0.000 3.130 161 K HA 0.093 4.413 4.320 0.000 0.000 0.282 161 K C 0.255 176.855 176.600 -0.001 0.000 1.145 161 K CA 2.684 58.962 56.287 -0.015 0.000 0.831 161 K CB -2.977 29.517 32.500 -0.011 0.000 1.226 161 K HN 1.885 nan 8.250 nan 0.000 0.478 162 K N 0.731 121.143 120.400 0.020 0.000 2.203 162 K HA 0.654 4.974 4.320 0.000 0.000 0.251 162 K C -0.214 176.458 176.600 0.121 0.000 0.944 162 K CA -0.202 56.126 56.287 0.068 0.000 0.829 162 K CB 0.997 33.537 32.500 0.066 0.000 1.125 162 K HN 0.741 nan 8.250 nan 0.000 0.430 163 H N 1.933 121.067 119.070 0.106 0.000 2.972 163 H HA 0.106 4.662 4.556 0.000 0.000 0.343 163 H C 0.521 176.019 175.328 0.283 0.000 1.054 163 H CA 0.450 56.630 56.048 0.219 0.000 1.412 163 H CB 0.327 30.312 29.762 0.372 0.000 1.385 163 H HN 0.667 nan 8.280 nan 0.000 0.600 164 I N 3.593 124.328 120.570 0.274 0.000 2.813 164 I HA 0.175 4.345 4.170 0.000 0.000 0.287 164 I C -2.226 174.293 176.117 0.670 0.000 1.196 164 I CA -1.725 59.786 61.300 0.352 0.000 1.421 164 I CB 0.202 38.313 38.000 0.185 0.000 1.365 164 I HN 0.373 nan 8.210 nan 0.000 0.591 165 P HA 0.013 nan 4.420 nan 0.000 0.274 165 P C -0.975 176.484 177.300 0.266 0.000 1.231 165 P CA 0.013 63.380 63.100 0.444 0.000 0.790 165 P CB 0.376 32.220 31.700 0.240 0.000 0.951 166 Y N 2.059 122.288 120.300 -0.119 0.000 2.597 166 Y HA 0.189 4.739 4.550 0.000 0.000 0.336 166 Y C 0.542 176.235 175.900 -0.345 0.000 1.216 166 Y CA 0.831 58.454 58.100 -0.795 0.000 1.463 166 Y CB 0.576 38.574 38.460 -0.770 0.000 1.303 166 Y HN 0.240 nan 8.280 nan 0.000 0.576 167 R N 2.265 122.065 120.500 -1.167 0.000 2.643 167 R HA 0.692 5.032 4.340 0.000 0.000 0.269 167 R C -0.669 175.120 176.300 -0.852 0.000 1.037 167 R CA -0.250 55.432 56.100 -0.695 0.000 0.894 167 R CB 0.927 31.041 30.300 -0.309 0.000 1.238 167 R HN 0.960 nan 8.270 nan 0.000 0.459 168 E N -1.169 118.756 120.200 -0.459 0.000 2.396 168 E HA 0.544 4.894 4.350 0.000 0.000 0.251 168 E C -0.145 176.371 176.600 -0.139 0.000 0.949 168 E CA -0.073 56.124 56.400 -0.338 0.000 0.834 168 E CB 0.208 29.760 29.700 -0.247 0.000 1.309 168 E HN 1.058 nan 8.360 nan 0.000 0.405 169 H N -0.716 118.274 119.070 -0.133 0.000 2.776 169 H HA -0.116 4.440 4.556 0.000 0.000 0.300 169 H C 0.005 175.268 175.328 -0.108 0.000 1.161 169 H CA 0.987 56.974 56.048 -0.100 0.000 1.147 169 H CB -1.154 28.562 29.762 -0.077 0.000 1.366 169 H HN 0.314 nan 8.280 nan 0.000 0.397 170 K N 1.337 121.699 120.400 -0.063 0.000 2.295 170 K HA 0.230 4.550 4.320 0.000 0.000 0.270 170 K C 0.744 177.288 176.600 -0.093 0.000 1.011 170 K CA 0.337 56.577 56.287 -0.079 0.000 0.953 170 K CB 0.948 33.383 32.500 -0.107 0.000 0.956 170 K HN 0.355 nan 8.250 nan 0.000 0.477 171 S N -0.480 115.163 115.700 -0.094 0.000 2.585 171 S HA 0.522 4.992 4.470 0.000 0.000 0.277 171 S C 0.270 174.751 174.600 -0.198 0.000 1.241 171 S CA -1.099 57.028 58.200 -0.123 0.000 1.041 171 S CB 0.882 64.032 63.200 -0.082 0.000 0.987 171 S HN 0.464 nan 8.310 nan 0.000 0.512 172 L N 2.144 123.171 121.223 -0.327 0.000 2.278 172 L HA 0.779 5.119 4.340 0.000 0.000 0.287 172 L C 0.511 177.108 176.870 -0.455 0.000 1.072 172 L CA -0.542 53.965 54.840 -0.555 0.000 0.819 172 L CB -0.176 41.213 42.059 -1.117 0.000 1.176 172 L HN 0.983 nan 8.230 nan 0.000 0.435 173 T N 1.875 116.272 114.554 -0.262 0.000 2.876 173 T HA 0.960 5.310 4.350 0.000 0.000 0.289 173 T C 0.366 175.024 174.700 -0.069 0.000 1.014 173 T CA 0.058 62.099 62.100 -0.098 0.000 0.986 173 T CB 1.520 70.348 68.868 -0.067 0.000 1.021 173 T HN 2.181 nan 8.240 nan 0.000 0.458 174 G N 1.119 109.940 108.800 0.035 0.000 2.334 174 G HA2 0.164 4.124 3.960 0.000 0.000 0.566 174 G HA3 0.164 4.124 3.960 0.000 0.000 0.566 174 G C -0.756 174.220 174.900 0.126 0.000 1.413 174 G CA -1.064 44.058 45.100 0.037 0.000 0.993 174 G HN 0.688 nan 8.290 nan 0.000 0.642 175 T N 1.711 116.317 114.554 0.086 0.000 2.727 175 T HA 0.493 4.843 4.350 0.000 0.000 0.295 175 T C 1.750 176.483 174.700 0.054 0.000 0.915 175 T CA 0.943 63.086 62.100 0.072 0.000 1.066 175 T CB 1.160 70.106 68.868 0.131 0.000 0.891 175 T HN 1.568 nan 8.240 nan 0.000 0.516 176 A N 4.382 127.207 122.820 0.008 0.000 1.986 176 A HA -0.169 4.151 4.320 0.000 0.000 0.220 176 A C 2.330 179.927 177.584 0.022 0.000 1.171 176 A CA 1.452 53.497 52.037 0.013 0.000 0.640 176 A CB -0.420 18.499 19.000 -0.135 0.000 0.811 176 A HN 0.778 nan 8.150 nan 0.000 0.451 177 R N -1.927 118.487 120.500 -0.143 0.000 2.096 177 R HA -0.160 4.180 4.340 0.000 0.000 0.235 177 R C 1.219 177.346 176.300 -0.287 0.000 1.127 177 R CA 1.878 57.802 56.100 -0.294 0.000 0.968 177 R CB -0.209 29.581 30.300 -0.851 0.000 0.861 177 R HN 0.654 nan 8.270 nan 0.000 0.440 178 Y N -0.080 120.279 120.300 0.099 0.000 2.458 178 Y HA 0.171 4.721 4.550 0.000 0.000 0.254 178 Y C 0.910 176.959 175.900 0.248 0.000 1.120 178 Y CA -0.395 57.788 58.100 0.137 0.000 1.282 178 Y CB -0.007 38.466 38.460 0.023 0.000 1.109 178 Y HN 0.040 nan 8.280 nan 0.000 0.526 179 M N 0.810 120.563 119.600 0.255 0.000 2.245 179 M HA 0.286 4.766 4.480 0.000 0.000 0.330 179 M C 0.614 177.097 176.300 0.305 0.000 1.098 179 M CA -0.226 55.194 55.300 0.200 0.000 1.172 179 M CB 0.702 33.304 32.600 0.004 0.000 1.467 179 M HN 0.188 nan 8.290 nan 0.000 0.454 180 S N 2.416 118.265 115.700 0.248 0.000 2.589 180 S HA 0.209 4.679 4.470 0.000 0.000 0.265 180 S C 0.971 175.713 174.600 0.237 0.000 1.342 180 S CA -0.648 57.702 58.200 0.249 0.000 1.005 180 S CB 0.607 63.878 63.200 0.119 0.000 0.909 180 S HN 0.794 nan 8.310 nan 0.000 0.555 181 I N 1.715 122.378 120.570 0.156 0.000 2.226 181 I HA -0.167 4.003 4.170 0.000 0.000 0.245 181 I C 3.059 179.219 176.117 0.072 0.000 1.100 181 I CA 1.716 63.052 61.300 0.059 0.000 1.374 181 I CB -1.311 36.676 38.000 -0.021 0.000 1.057 181 I HN 0.924 nan 8.210 nan 0.000 0.413 182 N N 0.329 119.062 118.700 0.056 0.000 2.309 182 N HA -0.157 4.584 4.740 0.000 0.000 0.182 182 N C 1.839 177.366 175.510 0.028 0.000 1.018 182 N CA 1.944 55.018 53.050 0.040 0.000 0.876 182 N CB -1.056 37.460 38.487 0.048 0.000 0.972 182 N HN 0.357 nan 8.380 nan 0.000 0.434 183 T N -0.539 114.034 114.554 0.032 0.000 2.737 183 T HA -0.080 4.271 4.350 0.000 0.000 0.265 183 T C 1.553 176.209 174.700 -0.074 0.000 1.038 183 T CA 0.858 62.939 62.100 -0.032 0.000 1.144 183 T CB -0.484 68.358 68.868 -0.043 0.000 0.866 183 T HN 0.626 nan 8.240 nan 0.000 0.434 184 H N 0.801 119.830 119.070 -0.067 0.000 2.394 184 H HA -0.086 4.470 4.556 0.000 0.000 0.297 184 H C 2.405 177.677 175.328 -0.093 0.000 1.113 184 H CA 1.796 57.795 56.048 -0.081 0.000 1.277 184 H CB -0.478 29.234 29.762 -0.082 0.000 1.370 184 H HN 0.342 nan 8.280 nan 0.000 0.506 185 L N 0.070 121.312 121.223 0.033 0.000 2.610 185 L HA 0.276 4.616 4.340 0.000 0.000 0.232 185 L C 2.119 178.930 176.870 -0.098 0.000 1.149 185 L CA 1.156 55.977 54.840 -0.032 0.000 0.872 185 L CB -1.227 40.813 42.059 -0.031 0.000 0.992 185 L HN 0.519 nan 8.230 nan 0.000 0.447 186 G N -2.173 106.560 108.800 -0.111 0.000 2.143 186 G HA2 0.114 4.074 3.960 0.000 0.000 0.249 186 G HA3 0.114 4.074 3.960 0.000 0.000 0.249 186 G C 0.373 175.169 174.900 -0.172 0.000 0.981 186 G CA 0.830 45.840 45.100 -0.150 0.000 0.665 186 G HN 1.655 nan 8.290 nan 0.000 0.528 187 K N 0.305 120.619 120.400 -0.143 0.000 2.237 187 K HA 0.737 5.057 4.320 0.000 0.000 0.270 187 K C 0.465 176.971 176.600 -0.158 0.000 1.015 187 K CA 0.296 56.465 56.287 -0.197 0.000 0.949 187 K CB 0.401 32.870 32.500 -0.052 0.000 0.976 187 K HN 0.807 nan 8.250 nan 0.000 0.472 188 E N 1.744 121.794 120.200 -0.249 0.000 2.558 188 E HA -0.046 4.304 4.350 0.000 0.000 0.255 188 E C -0.341 176.346 176.600 0.146 0.000 0.968 188 E CA 0.696 57.061 56.400 -0.058 0.000 0.939 188 E CB 0.096 29.756 29.700 -0.067 0.000 0.921 188 E HN 0.509 nan 8.360 nan 0.000 0.477 189 Q N 2.424 122.269 119.800 0.075 0.000 2.352 189 Q HA 0.268 4.608 4.340 0.000 0.000 0.260 189 Q C -0.260 175.743 176.000 0.006 0.000 0.976 189 Q CA 0.093 55.924 55.803 0.047 0.000 0.881 189 Q CB 1.098 29.829 28.738 -0.011 0.000 1.235 189 Q HN 0.732 nan 8.270 nan 0.000 0.419 190 S N 1.162 116.791 115.700 -0.118 0.000 2.851 190 S HA 0.409 4.880 4.470 0.000 0.000 0.317 190 S C 0.556 174.929 174.600 -0.379 0.000 1.144 190 S CA -0.938 57.038 58.200 -0.372 0.000 0.862 190 S CB 1.168 63.938 63.200 -0.715 0.000 1.259 190 S HN 0.677 nan 8.310 nan 0.000 0.564 191 R N 1.063 121.208 120.500 -0.591 0.000 2.103 191 R HA -0.138 4.202 4.340 0.000 0.000 0.242 191 R C 2.608 178.796 176.300 -0.188 0.000 1.142 191 R CA 2.028 57.750 56.100 -0.631 0.000 0.960 191 R CB -0.625 29.250 30.300 -0.709 0.000 0.858 191 R HN 0.768 nan 8.270 nan 0.000 0.439 192 R N 0.863 121.253 120.500 -0.183 0.000 2.117 192 R HA -0.170 4.171 4.340 0.000 0.000 0.243 192 R C 1.012 177.293 176.300 -0.033 0.000 1.143 192 R CA 2.046 58.084 56.100 -0.104 0.000 0.968 192 R CB -0.557 29.659 30.300 -0.140 0.000 0.863 192 R HN 0.287 nan 8.270 nan 0.000 0.444 193 D N 0.795 121.179 120.400 -0.027 0.000 2.194 193 D HA -0.086 4.554 4.640 0.000 0.000 0.204 193 D C 1.175 177.522 176.300 0.078 0.000 0.964 193 D CA 0.908 54.921 54.000 0.021 0.000 0.846 193 D CB -0.135 40.673 40.800 0.014 0.000 0.962 193 D HN 0.282 nan 8.370 nan 0.000 0.490 194 D N 0.956 121.430 120.400 0.123 0.000 2.097 194 D HA -0.081 4.559 4.640 0.000 0.000 0.195 194 D C 2.404 178.820 176.300 0.194 0.000 0.989 194 D CA 0.482 54.611 54.000 0.215 0.000 0.827 194 D CB -0.166 40.859 40.800 0.376 0.000 0.966 194 D HN 0.242 nan 8.370 nan 0.000 0.456 195 L N 0.580 121.923 121.223 0.200 0.000 2.141 195 L HA -0.090 4.250 4.340 0.000 0.000 0.209 195 L C 2.448 179.413 176.870 0.160 0.000 1.094 195 L CA 0.866 55.839 54.840 0.222 0.000 0.763 195 L CB -0.358 41.812 42.059 0.184 0.000 0.908 195 L HN 0.041 nan 8.230 nan 0.000 0.437 196 E N 0.711 120.938 120.200 0.044 0.000 2.072 196 E HA -0.206 4.144 4.350 0.000 0.000 0.191 196 E C 2.257 178.793 176.600 -0.108 0.000 0.985 196 E CA 1.094 57.460 56.400 -0.056 0.000 0.801 196 E CB 0.063 29.718 29.700 -0.074 0.000 0.750 196 E HN 0.424 nan 8.360 nan 0.000 0.452 197 A N 1.174 124.020 122.820 0.044 0.000 1.933 197 A HA -0.151 4.169 4.320 0.000 0.000 0.218 197 A C 2.197 179.776 177.584 -0.008 0.000 1.175 197 A CA 1.026 53.147 52.037 0.140 0.000 0.628 197 A CB -0.650 18.459 19.000 0.181 0.000 0.814 197 A HN 0.311 nan 8.150 nan 0.000 0.444 198 L N -0.745 120.411 121.223 -0.112 0.000 2.042 198 L HA -0.173 4.167 4.340 0.000 0.000 0.210 198 L C 2.860 179.149 176.870 -0.969 0.000 1.076 198 L CA 1.231 55.748 54.840 -0.540 0.000 0.749 198 L CB -0.911 40.946 42.059 -0.336 0.000 0.893 198 L HN 0.509 nan 8.230 nan 0.000 0.432 199 G N -1.234 107.423 108.800 -0.238 0.000 2.440 199 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 199 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 199 G C 1.222 176.132 174.900 0.018 0.000 1.154 199 G CA 0.939 46.088 45.100 0.082 0.000 0.767 199 G HN 0.473 nan 8.290 nan 0.000 0.552 200 H N -0.943 118.179 119.070 0.088 0.000 2.353 200 H HA 0.046 4.603 4.556 0.000 0.000 0.300 200 H C 2.464 177.816 175.328 0.041 0.000 1.090 200 H CA 1.341 57.488 56.048 0.165 0.000 1.327 200 H CB -0.044 29.903 29.762 0.309 0.000 1.383 200 H HN 0.324 nan 8.280 nan 0.000 0.508 201 M N 0.251 119.813 119.600 -0.064 0.000 2.175 201 M HA -0.155 4.325 4.480 0.000 0.000 0.264 201 M C 1.040 177.057 176.300 -0.471 0.000 1.063 201 M CA 1.403 56.461 55.300 -0.404 0.000 1.119 201 M CB 0.070 32.244 32.600 -0.711 0.000 1.377 201 M HN 0.139 nan 8.290 nan 0.000 0.415 202 F N 0.172 120.030 119.950 -0.154 0.000 2.171 202 F HA -0.211 4.316 4.527 0.000 0.000 0.300 202 F C 2.198 177.966 175.800 -0.054 0.000 1.090 202 F CA 1.099 59.060 58.000 -0.064 0.000 1.293 202 F CB -1.158 37.770 39.000 -0.120 0.000 1.013 202 F HN 0.186 nan 8.300 nan 0.000 0.486 203 M N -1.250 118.422 119.600 0.120 0.000 2.200 203 M HA -0.166 4.315 4.480 0.000 0.000 0.265 203 M C 2.162 178.453 176.300 -0.015 0.000 1.066 203 M CA 1.055 56.367 55.300 0.019 0.000 1.127 203 M CB -1.659 30.994 32.600 0.088 0.000 1.379 203 M HN 0.260 nan 8.290 nan 0.000 0.420 204 Y N 1.176 121.389 120.300 -0.146 0.000 2.081 204 Y HA -0.309 4.241 4.550 0.000 0.000 0.280 204 Y C 2.025 177.857 175.900 -0.113 0.000 1.163 204 Y CA 1.877 59.862 58.100 -0.192 0.000 1.135 204 Y CB -0.695 37.601 38.460 -0.274 0.000 0.970 204 Y HN 0.056 nan 8.280 nan 0.000 0.498 205 F N -0.080 119.721 119.950 -0.248 0.000 2.095 205 F HA -0.242 4.285 4.527 0.000 0.000 0.298 205 F C 2.383 178.161 175.800 -0.037 0.000 1.104 205 F CA 1.414 59.250 58.000 -0.274 0.000 1.232 205 F CB -1.292 37.764 39.000 0.093 0.000 0.987 205 F HN 0.119 nan 8.300 nan 0.000 0.475 206 L N -0.792 120.471 121.223 0.067 0.000 2.072 206 L HA -0.137 4.203 4.340 0.000 0.000 0.205 206 L C 2.489 179.258 176.870 -0.168 0.000 1.079 206 L CA 1.243 55.976 54.840 -0.178 0.000 0.752 206 L CB -0.464 41.177 42.059 -0.695 0.000 0.906 206 L HN -0.001 nan 8.230 nan 0.000 0.436 207 R N -0.609 119.791 120.500 -0.166 0.000 2.161 207 R HA 0.058 4.399 4.340 0.000 0.000 0.213 207 R C 1.603 177.947 176.300 0.073 0.000 1.055 207 R CA 0.799 56.933 56.100 0.056 0.000 0.996 207 R CB -0.044 30.280 30.300 0.041 0.000 0.901 207 R HN 0.483 nan 8.270 nan 0.000 0.456 208 G N 0.155 108.978 108.800 0.038 0.000 2.258 208 G HA2 -0.300 3.660 3.960 0.000 0.000 0.233 208 G HA3 -0.300 3.660 3.960 0.000 0.000 0.233 208 G C 0.140 175.032 174.900 -0.012 0.000 1.006 208 G CA 0.196 45.322 45.100 0.042 0.000 0.620 208 G HN 0.525 nan 8.290 nan 0.000 0.511 209 S N -1.124 114.570 115.700 -0.009 0.000 2.611 209 S HA 0.767 5.237 4.470 0.000 0.000 0.268 209 S C -1.010 173.568 174.600 -0.038 0.000 1.156 209 S CA -0.917 57.310 58.200 0.046 0.000 0.817 209 S CB 2.068 65.280 63.200 0.020 0.000 1.122 209 S HN 0.846 nan 8.310 nan 0.000 0.466 210 L N 1.447 122.569 121.223 -0.168 0.000 2.334 210 L HA 0.546 4.886 4.340 0.000 0.000 0.273 210 L C -1.597 174.915 176.870 -0.598 0.000 1.013 210 L CA -2.546 51.950 54.840 -0.573 0.000 0.816 210 L CB 2.160 43.599 42.059 -1.033 0.000 1.278 210 L HN 0.542 nan 8.230 nan 0.000 0.431 211 P HA -0.110 nan 4.420 nan 0.000 0.230 211 P C 0.589 177.841 177.300 -0.080 0.000 1.158 211 P CA 0.909 63.876 63.100 -0.223 0.000 0.769 211 P CB -0.053 31.618 31.700 -0.049 0.000 0.807 212 W N -0.841 120.429 121.300 -0.050 0.000 3.278 212 W HA 0.389 5.049 4.660 0.000 0.000 0.308 212 W C 0.378 176.848 176.519 -0.081 0.000 1.253 212 W CA -0.656 56.644 57.345 -0.074 0.000 1.759 212 W CB -1.260 28.133 29.460 -0.111 0.000 1.093 212 W HN -0.188 nan 8.180 nan 0.000 0.648 213 Q N 1.150 120.850 119.800 -0.166 0.000 2.361 213 Q HA 0.313 4.653 4.340 0.000 0.000 0.276 213 Q C 1.369 177.350 176.000 -0.031 0.000 1.022 213 Q CA 1.409 57.149 55.803 -0.105 0.000 0.898 213 Q CB 0.794 29.459 28.738 -0.123 0.000 1.246 213 Q HN 0.535 nan 8.270 nan 0.000 0.410 214 G N 1.883 110.671 108.800 -0.020 0.000 2.157 214 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 214 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 214 G C -0.078 174.822 174.900 0.000 0.000 0.979 214 G CA -0.284 44.810 45.100 -0.009 0.000 0.650 214 G HN 0.469 nan 8.290 nan 0.000 0.529 215 L N 0.500 121.729 121.223 0.012 0.000 2.367 215 L HA 0.552 4.892 4.340 0.000 0.000 0.275 215 L C 0.592 177.458 176.870 -0.006 0.000 1.129 215 L CA 0.090 54.940 54.840 0.016 0.000 0.839 215 L CB 0.947 43.031 42.059 0.042 0.000 1.133 215 L HN 0.160 nan 8.230 nan 0.000 0.453 216 K N 2.786 123.182 120.400 -0.007 0.000 2.385 216 K HA 0.900 5.220 4.320 0.000 0.000 0.248 216 K C -1.064 175.530 176.600 -0.011 0.000 0.955 216 K CA -0.641 55.636 56.287 -0.016 0.000 0.816 216 K CB 2.331 34.823 32.500 -0.013 0.000 1.250 216 K HN 0.586 nan 8.250 nan 0.000 0.434 217 A N 0.646 123.456 122.820 -0.015 0.000 2.564 217 A HA 0.381 4.701 4.320 0.000 0.000 0.288 217 A C -0.472 177.109 177.584 -0.005 0.000 1.164 217 A CA -0.652 51.381 52.037 -0.007 0.000 0.712 217 A CB 0.820 19.818 19.000 -0.003 0.000 1.303 217 A HN 0.704 nan 8.150 nan 0.000 0.418 218 D N 0.280 120.681 120.400 0.001 0.000 2.218 218 D HA 0.055 4.695 4.640 0.000 0.000 0.204 218 D C 0.485 176.787 176.300 0.004 0.000 0.976 218 D CA 2.163 56.164 54.000 0.003 0.000 0.853 218 D CB 0.033 40.837 40.800 0.007 0.000 0.939 218 D HN 0.542 nan 8.370 nan 0.000 0.481 219 T N -1.769 112.789 114.554 0.006 0.000 2.865 219 T HA 0.482 4.832 4.350 0.000 0.000 0.294 219 T C 1.526 176.227 174.700 0.002 0.000 1.119 219 T CA -0.166 61.941 62.100 0.011 0.000 1.007 219 T CB 1.479 70.363 68.868 0.028 0.000 1.225 219 T HN -0.133 nan 8.240 nan 0.000 0.515 220 L N 0.639 121.864 121.223 0.004 0.000 2.093 220 L HA 0.161 4.501 4.340 0.000 0.000 0.208 220 L C 2.491 179.407 176.870 0.076 0.000 1.085 220 L CA 2.476 57.297 54.840 -0.032 0.000 0.755 220 L CB -1.665 40.382 42.059 -0.020 0.000 0.904 220 L HN 0.899 nan 8.230 nan 0.000 0.435 221 K N 0.064 120.562 120.400 0.164 0.000 2.032 221 K HA -0.217 4.103 4.320 0.000 0.000 0.209 221 K C 2.374 179.079 176.600 0.175 0.000 1.048 221 K CA 2.217 58.641 56.287 0.227 0.000 0.927 221 K CB -0.215 32.354 32.500 0.115 0.000 0.712 221 K HN 0.624 nan 8.250 nan 0.000 0.441 222 E N 1.489 121.744 120.200 0.091 0.000 2.150 222 E HA -0.190 4.160 4.350 0.000 0.000 0.193 222 E C 1.905 178.537 176.600 0.053 0.000 0.985 222 E CA 1.299 57.737 56.400 0.063 0.000 0.814 222 E CB -0.529 29.192 29.700 0.034 0.000 0.752 222 E HN 0.463 nan 8.360 nan 0.000 0.466 223 R N -1.502 119.007 120.500 0.015 0.000 2.081 223 R HA -0.099 4.241 4.340 0.000 0.000 0.235 223 R C 2.227 178.525 176.300 -0.003 0.000 1.131 223 R CA 1.610 57.689 56.100 -0.036 0.000 0.960 223 R CB -0.444 29.782 30.300 -0.124 0.000 0.856 223 R HN 0.599 nan 8.270 nan 0.000 0.436 224 Y N 0.329 120.647 120.300 0.030 0.000 2.114 224 Y HA -0.360 4.190 4.550 0.000 0.000 0.282 224 Y C 3.134 179.124 175.900 0.149 0.000 1.165 224 Y CA 2.336 60.472 58.100 0.061 0.000 1.148 224 Y CB -0.690 37.757 38.460 -0.022 0.000 0.972 224 Y HN 0.372 nan 8.280 nan 0.000 0.504 225 Q N 0.725 120.664 119.800 0.231 0.000 2.050 225 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 225 Q C 2.257 178.281 176.000 0.040 0.000 0.980 225 Q CA 2.640 58.518 55.803 0.126 0.000 0.840 225 Q CB -1.363 27.420 28.738 0.075 0.000 0.898 225 Q HN 0.598 nan 8.270 nan 0.000 0.424 226 K N 0.525 120.944 120.400 0.032 0.000 2.057 226 K HA 0.057 4.377 4.320 0.000 0.000 0.207 226 K C 2.189 178.761 176.600 -0.047 0.000 1.049 226 K CA 1.455 57.738 56.287 -0.006 0.000 0.931 226 K CB -0.741 31.763 32.500 0.007 0.000 0.714 226 K HN 0.674 nan 8.250 nan 0.000 0.440 227 I N 0.481 121.033 120.570 -0.031 0.000 2.252 227 I HA -0.122 4.048 4.170 0.000 0.000 0.245 227 I C 2.871 178.680 176.117 -0.513 0.000 1.102 227 I CA 1.192 62.421 61.300 -0.119 0.000 1.385 227 I CB -0.351 37.681 38.000 0.053 0.000 1.064 227 I HN 0.463 nan 8.210 nan 0.000 0.414 228 G N 0.432 108.847 108.800 -0.640 0.000 2.421 228 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 228 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 228 G C 1.275 175.876 174.900 -0.497 0.000 1.171 228 G CA 0.844 45.348 45.100 -0.994 0.000 0.775 228 G HN 0.272 nan 8.290 nan 0.000 0.543 229 D N 0.511 120.750 120.400 -0.267 0.000 2.133 229 D HA -0.125 4.515 4.640 0.000 0.000 0.192 229 D C 2.679 178.872 176.300 -0.179 0.000 1.001 229 D CA 1.846 55.745 54.000 -0.168 0.000 0.844 229 D CB -0.637 40.110 40.800 -0.088 0.000 0.944 229 D HN 0.288 nan 8.370 nan 0.000 0.447 230 T N 0.385 114.823 114.554 -0.192 0.000 2.857 230 T HA -0.091 4.259 4.350 0.000 0.000 0.266 230 T C 2.218 176.797 174.700 -0.202 0.000 1.048 230 T CA 2.049 64.088 62.100 -0.101 0.000 1.139 230 T CB -0.266 68.626 68.868 0.039 0.000 0.874 230 T HN 0.366 nan 8.240 nan 0.000 0.455 231 K N 1.917 121.943 120.400 -0.623 0.000 2.057 231 K HA -0.070 4.250 4.320 0.000 0.000 0.207 231 K C 2.265 178.645 176.600 -0.366 0.000 1.049 231 K CA 1.442 57.192 56.287 -0.895 0.000 0.931 231 K CB -0.773 30.915 32.500 -1.354 0.000 0.714 231 K HN 0.414 nan 8.250 nan 0.000 0.440 232 R N -0.480 119.849 120.500 -0.285 0.000 2.115 232 R HA 0.097 4.437 4.340 0.000 0.000 0.230 232 R C 2.484 178.742 176.300 -0.071 0.000 1.111 232 R CA 1.087 57.100 56.100 -0.145 0.000 0.976 232 R CB -0.149 30.071 30.300 -0.134 0.000 0.870 232 R HN 0.452 nan 8.270 nan 0.000 0.445 233 A N 0.124 122.906 122.820 -0.063 0.000 2.251 233 A HA 0.079 4.399 4.320 0.000 0.000 0.209 233 A C 0.176 177.782 177.584 0.037 0.000 1.187 233 A CA 0.345 52.377 52.037 -0.009 0.000 0.823 233 A CB 0.281 19.276 19.000 -0.007 0.000 0.846 233 A HN 0.041 nan 8.150 nan 0.000 0.486 234 T N 2.974 117.564 114.554 0.059 0.000 2.821 234 T HA 0.464 4.815 4.350 0.000 0.000 0.307 234 T C -2.828 171.952 174.700 0.134 0.000 1.034 234 T CA -1.045 61.139 62.100 0.141 0.000 0.953 234 T CB 1.293 70.336 68.868 0.292 0.000 0.968 234 T HN 0.087 nan 8.240 nan 0.000 0.462 235 P HA 0.299 nan 4.420 nan 0.000 0.271 235 P C 0.932 178.320 177.300 0.148 0.000 1.216 235 P CA -0.428 62.738 63.100 0.110 0.000 0.776 235 P CB 0.674 32.426 31.700 0.088 0.000 0.881 236 I N 1.069 121.729 120.570 0.150 0.000 2.248 236 I HA -0.313 3.857 4.170 0.000 0.000 0.248 236 I C 1.742 177.960 176.117 0.169 0.000 1.107 236 I CA 1.633 63.041 61.300 0.179 0.000 1.373 236 I CB -0.371 37.728 38.000 0.164 0.000 1.055 236 I HN 0.384 nan 8.210 nan 0.000 0.418 237 E N 0.254 120.536 120.200 0.137 0.000 2.118 237 E HA -0.161 4.189 4.350 0.000 0.000 0.195 237 E C 2.221 178.897 176.600 0.128 0.000 0.992 237 E CA 1.109 57.583 56.400 0.123 0.000 0.804 237 E CB -0.393 29.364 29.700 0.095 0.000 0.741 237 E HN 0.317 nan 8.360 nan 0.000 0.458 238 V N 0.326 120.318 119.914 0.129 0.000 2.346 238 V HA -0.137 3.983 4.120 0.000 0.000 0.244 238 V C 2.137 178.326 176.094 0.157 0.000 1.037 238 V CA 1.063 63.439 62.300 0.127 0.000 1.029 238 V CB -0.416 31.477 31.823 0.116 0.000 0.663 238 V HN 0.199 nan 8.190 nan 0.000 0.454 239 L N 0.388 121.723 121.223 0.186 0.000 2.042 239 L HA -0.178 4.162 4.340 0.000 0.000 0.210 239 L C 1.957 178.968 176.870 0.234 0.000 1.076 239 L CA 2.227 57.190 54.840 0.206 0.000 0.749 239 L CB -0.631 41.584 42.059 0.261 0.000 0.893 239 L HN 0.434 nan 8.230 nan 0.000 0.432 240 C N -0.836 118.613 119.300 0.249 0.000 2.855 240 C HA 0.147 4.608 4.460 0.000 0.000 0.279 240 C C 0.914 176.096 174.990 0.319 0.000 1.270 240 C CA -0.587 58.619 59.018 0.314 0.000 1.702 240 C CB -1.471 26.431 27.740 0.270 0.000 1.949 240 C HN 0.457 nan 8.230 nan 0.000 0.618 241 E N 2.266 122.601 120.200 0.225 0.000 2.529 241 E HA -0.005 4.345 4.350 0.000 0.000 0.259 241 E C 0.452 177.076 176.600 0.038 0.000 0.966 241 E CA 0.473 56.947 56.400 0.125 0.000 0.937 241 E CB -0.283 29.471 29.700 0.090 0.000 0.923 241 E HN 0.655 nan 8.360 nan 0.000 0.468 242 N N 1.029 119.686 118.700 -0.073 0.000 2.850 242 N HA -0.189 4.551 4.740 0.000 0.000 0.249 242 N C -0.868 174.278 175.510 -0.606 0.000 1.060 242 N CA 1.514 54.383 53.050 -0.301 0.000 0.825 242 N CB -2.032 36.231 38.487 -0.373 0.000 1.132 242 N HN 0.449 nan 8.380 nan 0.000 0.564 243 F N -0.090 119.905 119.950 0.075 0.000 2.593 243 F HA 0.564 5.091 4.527 0.000 0.000 0.320 243 F C -1.731 174.122 175.800 0.089 0.000 1.060 243 F CA -2.115 55.935 58.000 0.084 0.000 0.940 243 F CB 1.142 40.201 39.000 0.098 0.000 1.268 243 F HN -0.317 nan 8.300 nan 0.000 0.475 244 P HA -0.015 nan 4.420 nan 0.000 0.267 244 P C 0.378 177.800 177.300 0.202 0.000 1.201 244 P CA 0.217 63.435 63.100 0.197 0.000 0.775 244 P CB 0.729 32.541 31.700 0.187 0.000 0.854 245 E N 2.383 122.678 120.200 0.158 0.000 2.204 245 E HA -0.233 4.117 4.350 0.000 0.000 0.195 245 E C 1.363 178.070 176.600 0.179 0.000 0.990 245 E CA 1.440 57.932 56.400 0.154 0.000 0.821 245 E CB -0.361 29.408 29.700 0.114 0.000 0.750 245 E HN 0.426 nan 8.360 nan 0.000 0.477 246 E N 0.167 120.482 120.200 0.191 0.000 2.265 246 E HA -0.196 4.154 4.350 0.000 0.000 0.196 246 E C 1.711 178.520 176.600 0.349 0.000 0.996 246 E CA 0.839 57.369 56.400 0.217 0.000 0.832 246 E CB -0.402 29.424 29.700 0.210 0.000 0.756 246 E HN 0.361 nan 8.360 nan 0.000 0.491 247 M N 1.313 121.122 119.600 0.349 0.000 2.086 247 M HA -0.003 4.477 4.480 0.000 0.000 0.261 247 M C 2.460 178.975 176.300 0.358 0.000 1.067 247 M CA 1.614 57.133 55.300 0.365 0.000 1.116 247 M CB -1.444 31.311 32.600 0.257 0.000 1.348 247 M HN 0.209 nan 8.290 nan 0.000 0.407 248 A N -0.110 122.878 122.820 0.280 0.000 1.877 248 A HA -0.130 4.190 4.320 0.000 0.000 0.216 248 A C 2.352 180.075 177.584 0.232 0.000 1.186 248 A CA 2.279 54.461 52.037 0.242 0.000 0.620 248 A CB -1.224 17.894 19.000 0.197 0.000 0.822 248 A HN 0.500 nan 8.150 nan 0.000 0.443 249 T N -1.383 113.299 114.554 0.214 0.000 2.720 249 T HA -0.220 4.130 4.350 0.000 0.000 0.268 249 T C 1.778 176.607 174.700 0.214 0.000 1.037 249 T CA 1.784 63.995 62.100 0.186 0.000 1.144 249 T CB -0.494 68.453 68.868 0.131 0.000 0.864 249 T HN 0.580 nan 8.240 nan 0.000 0.444 250 Y N 1.440 121.801 120.300 0.102 0.000 2.128 250 Y HA -0.089 4.461 4.550 0.000 0.000 0.284 250 Y C 2.084 178.110 175.900 0.210 0.000 1.154 250 Y CA 1.170 59.339 58.100 0.114 0.000 1.149 250 Y CB -0.422 38.156 38.460 0.197 0.000 0.976 250 Y HN 0.114 nan 8.280 nan 0.000 0.505 251 L N -0.334 121.096 121.223 0.345 0.000 2.027 251 L HA -0.218 4.122 4.340 0.000 0.000 0.206 251 L C 2.707 179.633 176.870 0.094 0.000 1.074 251 L CA 1.429 56.389 54.840 0.200 0.000 0.745 251 L CB -0.448 41.759 42.059 0.247 0.000 0.898 251 L HN 0.166 nan 8.230 nan 0.000 0.433 252 R N -1.163 119.415 120.500 0.130 0.000 2.083 252 R HA -0.244 4.096 4.340 0.000 0.000 0.237 252 R C 2.273 178.609 176.300 0.061 0.000 1.137 252 R CA 2.033 58.189 56.100 0.093 0.000 0.951 252 R CB -0.634 29.735 30.300 0.115 0.000 0.851 252 R HN 0.302 nan 8.270 nan 0.000 0.434 253 Y N 1.442 121.735 120.300 -0.011 0.000 2.053 253 Y HA -0.321 4.229 4.550 0.000 0.000 0.277 253 Y C 2.257 178.094 175.900 -0.104 0.000 1.159 253 Y CA 2.140 60.220 58.100 -0.034 0.000 1.125 253 Y CB -0.356 38.104 38.460 0.000 0.000 0.969 253 Y HN -0.057 nan 8.280 nan 0.000 0.492 254 V N -0.865 118.947 119.914 -0.171 0.000 2.515 254 V HA -0.171 3.949 4.120 0.000 0.000 0.250 254 V C 2.253 178.214 176.094 -0.222 0.000 1.058 254 V CA 1.771 63.907 62.300 -0.273 0.000 1.064 254 V CB -0.728 30.939 31.823 -0.260 0.000 0.675 254 V HN 0.329 nan 8.190 nan 0.000 0.461 255 R N 1.022 121.439 120.500 -0.139 0.000 2.120 255 R HA -0.067 4.273 4.340 0.000 0.000 0.234 255 R C 2.590 178.820 176.300 -0.117 0.000 1.123 255 R CA 1.984 58.029 56.100 -0.091 0.000 0.975 255 R CB -0.666 29.614 30.300 -0.032 0.000 0.866 255 R HN 0.695 nan 8.270 nan 0.000 0.446 256 R N 0.877 121.276 120.500 -0.168 0.000 2.310 256 R HA 0.202 4.542 4.340 0.000 0.000 0.202 256 R C 1.239 177.404 176.300 -0.225 0.000 0.933 256 R CA 0.250 56.250 56.100 -0.167 0.000 1.054 256 R CB -0.791 29.422 30.300 -0.145 0.000 0.985 256 R HN 0.085 nan 8.270 nan 0.000 0.489 257 L N 1.540 122.580 121.223 -0.304 0.000 2.456 257 L HA 0.119 4.459 4.340 0.000 0.000 0.272 257 L C 0.296 177.064 176.870 -0.170 0.000 1.189 257 L CA -0.203 54.459 54.840 -0.297 0.000 0.846 257 L CB 0.870 42.725 42.059 -0.339 0.000 1.111 257 L HN 0.402 nan 8.230 nan 0.000 0.475 258 D N 1.163 121.483 120.400 -0.133 0.000 2.329 258 D HA -0.046 4.594 4.640 0.000 0.000 0.246 258 D C 0.783 177.042 176.300 -0.068 0.000 1.111 258 D CA -0.282 53.678 54.000 -0.067 0.000 0.941 258 D CB 1.142 41.928 40.800 -0.024 0.000 1.169 258 D HN 0.375 nan 8.370 nan 0.000 0.441 259 F N 2.440 122.255 119.950 -0.224 0.000 2.063 259 F HA -0.268 4.259 4.527 0.000 0.000 0.298 259 F C 1.484 177.029 175.800 -0.426 0.000 1.109 259 F CA 1.734 59.525 58.000 -0.349 0.000 1.212 259 F CB -0.335 38.343 39.000 -0.537 0.000 0.973 259 F HN 0.345 nan 8.300 nan 0.000 0.480 260 F N 0.305 120.094 119.950 -0.268 0.000 2.811 260 F HA 0.119 4.646 4.527 0.000 0.000 0.301 260 F C 1.050 176.672 175.800 -0.296 0.000 1.151 260 F CA 0.181 57.851 58.000 -0.550 0.000 1.412 260 F CB -0.876 37.915 39.000 -0.348 0.000 1.113 260 F HN -0.032 nan 8.300 nan 0.000 0.579 261 E N 2.076 122.234 120.200 -0.069 0.000 2.338 261 E HA 0.031 4.381 4.350 0.000 0.000 0.272 261 E C -0.090 176.467 176.600 -0.071 0.000 1.029 261 E CA -0.421 55.949 56.400 -0.050 0.000 0.872 261 E CB 0.625 30.275 29.700 -0.083 0.000 1.015 261 E HN 0.024 nan 8.360 nan 0.000 0.417 262 K N 5.794 126.181 120.400 -0.021 0.000 2.316 262 K HA 0.230 4.550 4.320 0.000 0.000 0.289 262 K C -2.323 174.218 176.600 -0.098 0.000 1.070 262 K CA -1.715 54.564 56.287 -0.013 0.000 0.928 262 K CB 0.658 33.201 32.500 0.072 0.000 1.039 262 K HN 0.258 nan 8.250 nan 0.000 0.480 263 P HA -0.014 nan 4.420 nan 0.000 0.269 263 P C -1.034 176.033 177.300 -0.388 0.000 1.215 263 P CA -0.237 62.678 63.100 -0.307 0.000 0.780 263 P CB 0.515 31.907 31.700 -0.514 0.000 0.898 264 D N 1.423 121.772 120.400 -0.085 0.000 2.453 264 D HA 0.051 4.691 4.640 0.000 0.000 0.223 264 D C 0.394 176.646 176.300 -0.080 0.000 1.183 264 D CA -0.115 53.845 54.000 -0.067 0.000 0.933 264 D CB -0.099 40.687 40.800 -0.022 0.000 1.038 264 D HN 0.253 nan 8.370 nan 0.000 0.513 265 Y N 1.296 121.647 120.300 0.086 0.000 2.200 265 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 265 Y C 2.141 178.064 175.900 0.037 0.000 1.137 265 Y CA 0.603 58.748 58.100 0.075 0.000 1.163 265 Y CB 0.005 38.513 38.460 0.080 0.000 0.988 265 Y HN 0.327 nan 8.280 nan 0.000 0.518 266 D N -0.717 119.800 120.400 0.196 0.000 2.123 266 D HA -0.231 4.409 4.640 0.000 0.000 0.196 266 D C 1.916 178.253 176.300 0.062 0.000 0.992 266 D CA 1.453 55.520 54.000 0.112 0.000 0.833 266 D CB -0.492 40.368 40.800 0.100 0.000 0.954 266 D HN 0.387 nan 8.370 nan 0.000 0.455 267 Y N 1.660 121.903 120.300 -0.096 0.000 2.145 267 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 267 Y C 2.246 178.007 175.900 -0.231 0.000 1.145 267 Y CA 1.267 59.259 58.100 -0.180 0.000 1.148 267 Y CB -0.607 37.679 38.460 -0.290 0.000 0.981 267 Y HN -0.100 nan 8.280 nan 0.000 0.507 268 L N -0.193 120.780 121.223 -0.416 0.000 2.083 268 L HA -0.194 4.146 4.340 0.000 0.000 0.209 268 L C 2.777 179.359 176.870 -0.479 0.000 1.083 268 L CA 1.589 56.119 54.840 -0.516 0.000 0.752 268 L CB -0.574 41.413 42.059 -0.120 0.000 0.899 268 L HN 0.125 nan 8.230 nan 0.000 0.433 269 R N 0.439 120.828 120.500 -0.184 0.000 2.081 269 R HA -0.185 4.155 4.340 0.000 0.000 0.235 269 R C 2.398 178.632 176.300 -0.110 0.000 1.131 269 R CA 1.437 57.492 56.100 -0.075 0.000 0.960 269 R CB -0.039 30.276 30.300 0.024 0.000 0.856 269 R HN 0.203 nan 8.270 nan 0.000 0.436 270 K N 0.534 120.848 120.400 -0.143 0.000 2.097 270 K HA -0.112 4.208 4.320 0.000 0.000 0.206 270 K C 2.112 178.618 176.600 -0.156 0.000 1.049 270 K CA 0.999 57.224 56.287 -0.102 0.000 0.933 270 K CB -0.053 32.412 32.500 -0.058 0.000 0.717 270 K HN 0.181 nan 8.250 nan 0.000 0.442 271 L N 0.048 121.043 121.223 -0.379 0.000 2.021 271 L HA -0.248 4.092 4.340 0.000 0.000 0.215 271 L C 2.261 179.072 176.870 -0.099 0.000 1.074 271 L CA 1.485 56.097 54.840 -0.380 0.000 0.760 271 L CB -0.470 41.153 42.059 -0.726 0.000 0.889 271 L HN 0.170 nan 8.230 nan 0.000 0.433 272 F N -0.370 119.539 119.950 -0.068 0.000 2.270 272 F HA -0.085 4.442 4.527 0.000 0.000 0.295 272 F C 2.887 178.713 175.800 0.043 0.000 1.087 272 F CA 1.273 59.253 58.000 -0.033 0.000 1.365 272 F CB -1.548 37.384 39.000 -0.113 0.000 1.056 272 F HN 0.168 nan 8.300 nan 0.000 0.506 273 T N -2.745 111.924 114.554 0.193 0.000 2.904 273 T HA -0.120 4.230 4.350 0.000 0.000 0.267 273 T C 1.547 176.364 174.700 0.195 0.000 1.059 273 T CA 1.371 63.576 62.100 0.176 0.000 1.137 273 T CB -0.388 68.527 68.868 0.079 0.000 0.879 273 T HN 0.021 nan 8.240 nan 0.000 0.467 274 D N 1.325 121.797 120.400 0.121 0.000 2.097 274 D HA -0.025 4.615 4.640 0.000 0.000 0.195 274 D C 2.038 178.397 176.300 0.100 0.000 0.989 274 D CA 0.851 54.904 54.000 0.087 0.000 0.827 274 D CB -0.514 40.311 40.800 0.042 0.000 0.966 274 D HN 0.302 nan 8.370 nan 0.000 0.456 275 L N 0.069 121.374 121.223 0.138 0.000 2.046 275 L HA -0.117 4.223 4.340 0.000 0.000 0.208 275 L C 2.136 179.064 176.870 0.097 0.000 1.077 275 L CA 1.400 56.311 54.840 0.117 0.000 0.747 275 L CB -0.809 41.362 42.059 0.187 0.000 0.896 275 L HN -0.063 nan 8.230 nan 0.000 0.432 276 F N 0.655 120.644 119.950 0.066 0.000 2.091 276 F HA -0.283 4.244 4.527 0.000 0.000 0.299 276 F C 2.212 177.994 175.800 -0.029 0.000 1.103 276 F CA 2.273 60.344 58.000 0.118 0.000 1.228 276 F CB -0.521 38.586 39.000 0.179 0.000 0.984 276 F HN 0.293 nan 8.300 nan 0.000 0.477 277 D N -0.746 119.712 120.400 0.096 0.000 2.097 277 D HA -0.140 4.500 4.640 0.000 0.000 0.197 277 D C 2.405 178.613 176.300 -0.153 0.000 0.984 277 D CA 1.250 55.232 54.000 -0.030 0.000 0.826 277 D CB -0.059 40.778 40.800 0.062 0.000 0.973 277 D HN 0.118 nan 8.370 nan 0.000 0.460 278 R N -0.116 120.312 120.500 -0.119 0.000 2.105 278 R HA -0.062 4.278 4.340 0.000 0.000 0.239 278 R C 2.062 178.198 176.300 -0.273 0.000 1.135 278 R CA 1.137 57.149 56.100 -0.147 0.000 0.967 278 R CB -0.218 30.029 30.300 -0.087 0.000 0.861 278 R HN 0.126 nan 8.270 nan 0.000 0.442 279 S N -0.812 114.609 115.700 -0.465 0.000 2.555 279 S HA 0.041 4.511 4.470 0.000 0.000 0.230 279 S C 1.205 175.262 174.600 -0.905 0.000 0.978 279 S CA 0.782 58.494 58.200 -0.813 0.000 0.934 279 S CB 0.530 62.877 63.200 -1.421 0.000 0.766 279 S HN 0.680 nan 8.310 nan 0.000 0.533 280 G N 1.017 109.445 108.800 -0.620 0.000 2.143 280 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 280 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 280 G C -0.062 174.618 174.900 -0.367 0.000 0.981 280 G CA -0.286 44.574 45.100 -0.399 0.000 0.665 280 G HN 0.373 nan 8.290 nan 0.000 0.528 281 F N -0.060 119.556 119.950 -0.557 0.000 2.410 281 F HA 0.580 5.107 4.527 0.000 0.000 0.334 281 F C 0.898 176.285 175.800 -0.689 0.000 1.134 281 F CA -1.395 56.113 58.000 -0.820 0.000 1.227 281 F CB 1.233 39.274 39.000 -1.600 0.000 1.194 281 F HN -0.002 nan 8.300 nan 0.000 0.571 282 V N 2.815 122.630 119.914 -0.165 0.000 2.513 282 V HA 0.225 4.345 4.120 0.000 0.000 0.299 282 V C -0.281 175.942 176.094 0.215 0.000 1.035 282 V CA -0.932 61.397 62.300 0.049 0.000 0.889 282 V CB 1.623 33.450 31.823 0.008 0.000 0.988 282 V HN 0.581 nan 8.190 nan 0.000 0.440 283 F N 3.012 123.105 119.950 0.238 0.000 2.662 283 F HA 0.160 4.687 4.527 0.000 0.000 0.365 283 F C 1.197 176.840 175.800 -0.262 0.000 1.222 283 F CA -0.010 57.965 58.000 -0.043 0.000 1.315 283 F CB -0.093 38.771 39.000 -0.227 0.000 1.711 283 F HN 0.602 nan 8.300 nan 0.000 0.651 284 D N 0.896 121.195 120.400 -0.168 0.000 2.347 284 D HA -0.154 4.486 4.640 0.000 0.000 0.215 284 D C 0.663 176.842 176.300 -0.202 0.000 0.976 284 D CA 0.802 54.710 54.000 -0.153 0.000 0.884 284 D CB -0.168 40.512 40.800 -0.200 0.000 0.915 284 D HN 0.516 nan 8.370 nan 0.000 0.526 285 Y N -0.261 119.751 120.300 -0.481 0.000 4.079 285 Y HA -0.270 4.280 4.550 0.000 0.000 0.223 285 Y C 0.087 175.338 175.900 -1.081 0.000 1.155 285 Y CA 0.598 58.174 58.100 -0.874 0.000 1.805 285 Y CB -2.623 35.497 38.460 -0.567 0.000 1.571 285 Y HN -0.169 nan 8.280 nan 0.000 0.654 286 E N 0.313 120.089 120.200 -0.707 0.000 1.924 286 E HA 0.293 4.644 4.350 0.000 0.000 0.261 286 E C -0.175 176.031 176.600 -0.657 0.000 1.088 286 E CA -0.372 55.698 56.400 -0.549 0.000 0.909 286 E CB -0.173 29.321 29.700 -0.343 0.000 1.112 286 E HN 0.301 nan 8.360 nan 0.000 0.425 287 Y N 0.480 120.345 120.300 -0.726 0.000 2.289 287 Y HA 0.134 4.684 4.550 0.000 0.000 0.332 287 Y C 1.839 177.211 175.900 -0.880 0.000 1.324 287 Y CA -0.764 56.668 58.100 -1.113 0.000 1.478 287 Y CB 0.534 37.657 38.460 -2.229 0.000 1.378 287 Y HN 0.324 nan 8.280 nan 0.000 0.558 288 D N 0.359 120.391 120.400 -0.612 0.000 2.182 288 D HA -0.186 4.454 4.640 0.000 0.000 0.201 288 D C 1.513 177.778 176.300 -0.059 0.000 0.986 288 D CA 1.475 55.336 54.000 -0.231 0.000 0.847 288 D CB -0.380 40.414 40.800 -0.010 0.000 0.942 288 D HN 0.759 nan 8.370 nan 0.000 0.467 289 W N 1.009 122.344 121.300 0.058 0.000 3.345 289 W HA 0.564 5.224 4.660 0.000 0.000 0.282 289 W C 0.306 176.875 176.519 0.084 0.000 1.302 289 W CA -0.739 56.651 57.345 0.074 0.000 1.724 289 W CB -0.638 28.865 29.460 0.072 0.000 1.104 289 W HN -0.169 nan 8.180 nan 0.000 0.694 290 A N 1.628 124.429 122.820 -0.032 0.000 2.511 290 A HA 0.472 4.792 4.320 0.000 0.000 0.242 290 A C 1.744 179.381 177.584 0.088 0.000 1.069 290 A CA 1.033 53.098 52.037 0.046 0.000 0.763 290 A CB -0.443 18.499 19.000 -0.095 0.000 1.001 290 A HN 1.330 nan 8.150 nan 0.000 0.498 291 G N 1.600 110.474 108.800 0.122 0.000 2.245 291 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 291 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 291 G C 0.389 175.349 174.900 0.101 0.000 0.985 291 G CA 0.855 46.010 45.100 0.092 0.000 0.625 291 G HN 0.859 nan 8.290 nan 0.000 0.536 292 K N 1.769 122.252 120.400 0.137 0.000 2.185 292 K HA 0.430 4.750 4.320 0.000 0.000 0.271 292 K C -2.256 174.411 176.600 0.112 0.000 1.013 292 K CA -1.244 55.117 56.287 0.123 0.000 0.943 292 K CB 1.059 33.651 32.500 0.154 0.000 0.998 292 K HN 0.132 nan 8.250 nan 0.000 0.468 293 P HA 0.134 nan 4.420 nan 0.000 0.276 293 P C -1.032 176.296 177.300 0.047 0.000 1.253 293 P CA -0.284 62.850 63.100 0.057 0.000 0.766 293 P CB 0.429 32.152 31.700 0.039 0.000 0.845 294 L N 6.233 127.480 121.223 0.040 0.000 2.357 294 L HA 0.472 4.812 4.340 0.000 0.000 0.273 294 L C -1.489 175.375 176.870 -0.010 0.000 1.080 294 L CA -1.770 53.076 54.840 0.010 0.000 0.803 294 L CB -0.278 41.780 42.059 -0.001 0.000 1.174 294 L HN 0.329 nan 8.230 nan 0.000 0.443 295 P HA 0.202 nan 4.420 nan 0.000 0.271 295 P C -0.650 176.624 177.300 -0.044 0.000 1.218 295 P CA -0.308 62.774 63.100 -0.029 0.000 0.780 295 P CB 1.299 32.981 31.700 -0.029 0.000 0.901 296 T N 1.065 115.589 114.554 -0.050 0.000 2.916 296 T HA 0.429 4.779 4.350 0.000 0.000 0.305 296 T C -1.704 172.945 174.700 -0.085 0.000 1.119 296 T CA -1.267 60.789 62.100 -0.073 0.000 1.008 296 T CB 0.942 69.761 68.868 -0.081 0.000 1.129 296 T HN 0.245 nan 8.240 nan 0.000 0.480 297 P HA 0.146 nan 4.420 nan 0.000 0.226 297 P C 0.916 178.117 177.300 -0.165 0.000 1.153 297 P CA 0.372 63.400 63.100 -0.121 0.000 0.777 297 P CB -0.202 31.423 31.700 -0.124 0.000 0.794 298 I N 0.000 120.433 120.570 -0.228 0.000 2.984 298 I HA 0.000 4.170 4.170 0.000 0.000 0.288 298 I CA 0.000 61.154 61.300 -0.244 0.000 1.566 298 I CB 0.000 37.743 38.000 -0.428 0.000 1.214 298 I HN 0.000 nan 8.210 nan 0.000 0.494