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 2ofc_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYKITVRVYQ TNPNAFFHPV EKTVWKYANG GTWTITDDQH VLTMGGSGTS DATA SEQUENCE GTLRFHADNG ESFTATFGVH NYKRWCDIVT NLAADETGMV INQQYYSQKN DATA SEQUENCE REEARERQLS NYEVKNAKGR NFEIVYTEAE GNDLHANLII G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.609 174.700 -0.152 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 2 Y N 1.560 121.864 120.300 0.007 0.000 2.446 2 Y HA 0.734 5.282 4.550 -0.002 0.000 0.345 2 Y C 0.191 176.067 175.900 -0.040 0.000 0.984 2 Y CA -0.759 57.343 58.100 0.003 0.000 1.058 2 Y CB 2.166 40.637 38.460 0.019 0.000 1.220 2 Y HN 0.667 nan 8.280 nan 0.000 0.455 3 K N 3.715 124.154 120.400 0.065 0.000 2.378 3 K HA 0.705 5.024 4.320 -0.001 0.000 0.252 3 K C -1.785 174.792 176.600 -0.039 0.000 0.931 3 K CA -0.499 55.770 56.287 -0.030 0.000 0.794 3 K CB 1.230 33.689 32.500 -0.068 0.000 1.181 3 K HN 0.721 nan 8.250 nan 0.000 0.425 4 I N 3.015 123.515 120.570 -0.116 0.000 2.439 4 I HA 0.194 4.363 4.170 -0.001 0.000 0.285 4 I C -0.673 175.310 176.117 -0.224 0.000 1.021 4 I CA -0.712 60.510 61.300 -0.129 0.000 1.091 4 I CB 2.259 40.217 38.000 -0.070 0.000 1.242 4 I HN 0.512 nan 8.210 nan 0.000 0.439 5 T N 5.820 120.201 114.554 -0.289 0.000 2.749 5 T HA 0.456 4.805 4.350 -0.001 0.000 0.287 5 T C -0.163 174.453 174.700 -0.139 0.000 0.970 5 T CA -0.407 61.566 62.100 -0.212 0.000 0.980 5 T CB 1.447 70.132 68.868 -0.306 0.000 0.924 5 T HN 0.165 nan 8.240 nan 0.000 0.456 6 V N 5.106 124.970 119.914 -0.083 0.000 2.417 6 V HA 0.489 4.608 4.120 -0.001 0.000 0.291 6 V C 0.185 176.307 176.094 0.045 0.000 1.024 6 V CA -0.957 61.287 62.300 -0.093 0.000 0.861 6 V CB 1.495 33.169 31.823 -0.247 0.000 0.985 6 V HN 0.718 nan 8.190 nan 0.000 0.436 7 R N 3.069 123.611 120.500 0.071 0.000 2.338 7 R HA 0.684 5.024 4.340 -0.001 0.000 0.317 7 R C -1.157 175.169 176.300 0.043 0.000 0.968 7 R CA -0.581 55.544 56.100 0.041 0.000 0.849 7 R CB 2.093 32.441 30.300 0.081 0.000 1.128 7 R HN 0.548 nan 8.270 nan 0.000 0.448 8 V N 4.546 124.431 119.914 -0.048 0.000 2.370 8 V HA 0.276 4.395 4.120 -0.001 0.000 0.279 8 V C -0.848 175.116 176.094 -0.217 0.000 1.029 8 V CA -0.659 61.627 62.300 -0.023 0.000 0.870 8 V CB 0.764 32.620 31.823 0.056 0.000 0.984 8 V HN 0.599 nan 8.190 nan 0.000 0.451 9 Y N 3.229 123.530 120.300 0.002 0.000 2.328 9 Y HA 0.498 5.047 4.550 -0.001 0.000 0.337 9 Y C 0.493 176.378 175.900 -0.025 0.000 0.966 9 Y CA -0.495 57.606 58.100 0.001 0.000 1.136 9 Y CB 1.483 39.938 38.460 -0.007 0.000 1.170 9 Y HN 0.548 nan 8.280 nan 0.000 0.470 10 Q N 1.572 121.437 119.800 0.109 0.000 2.333 10 Q HA 0.270 4.609 4.340 -0.001 0.000 0.265 10 Q C 0.325 176.388 176.000 0.106 0.000 0.989 10 Q CA -0.344 55.510 55.803 0.086 0.000 0.842 10 Q CB 1.810 30.613 28.738 0.109 0.000 1.262 10 Q HN 0.876 nan 8.270 nan 0.000 0.451 11 T N -1.731 112.860 114.554 0.061 0.000 3.010 11 T HA 0.109 4.458 4.350 -0.001 0.000 0.257 11 T C 0.318 175.043 174.700 0.041 0.000 1.020 11 T CA -0.156 61.973 62.100 0.048 0.000 0.938 11 T CB 0.279 69.149 68.868 0.003 0.000 1.049 11 T HN 0.283 nan 8.240 nan 0.000 0.522 12 N N 2.090 120.823 118.700 0.054 0.000 2.483 12 N HA 0.409 5.148 4.740 -0.001 0.000 0.267 12 N C -2.562 173.004 175.510 0.093 0.000 0.998 12 N CA -2.179 50.901 53.050 0.050 0.000 0.918 12 N CB 2.323 40.822 38.487 0.021 0.000 1.215 12 N HN -0.068 nan 8.380 nan 0.000 0.500 13 P HA 0.015 nan 4.420 nan 0.000 0.242 13 P C 0.526 177.874 177.300 0.079 0.000 1.197 13 P CA 0.501 63.656 63.100 0.091 0.000 0.765 13 P CB 0.063 31.799 31.700 0.060 0.000 0.936 14 N N -0.079 118.661 118.700 0.065 0.000 2.521 14 N HA 0.089 4.828 4.740 -0.001 0.000 0.188 14 N C 0.243 175.786 175.510 0.055 0.000 1.146 14 N CA 0.176 53.256 53.050 0.050 0.000 0.893 14 N CB -0.233 38.274 38.487 0.033 0.000 0.975 14 N HN 0.047 nan 8.380 nan 0.000 0.451 15 A N -0.970 121.905 122.820 0.092 0.000 2.609 15 A HA 0.674 4.994 4.320 -0.001 0.000 0.291 15 A C -2.088 175.606 177.584 0.183 0.000 1.096 15 A CA -0.849 51.221 52.037 0.054 0.000 0.684 15 A CB 0.894 19.878 19.000 -0.028 0.000 1.282 15 A HN 0.151 nan 8.150 nan 0.000 0.412 16 F N 0.853 120.767 119.950 -0.059 0.000 2.579 16 F HA 0.727 5.253 4.527 -0.001 0.000 0.325 16 F C -1.688 174.146 175.800 0.056 0.000 1.162 16 F CA -1.059 56.987 58.000 0.078 0.000 0.946 16 F CB 1.014 40.067 39.000 0.089 0.000 1.211 16 F HN 0.448 nan 8.300 nan 0.000 0.447 17 F N 5.543 125.330 119.950 -0.272 0.000 2.397 17 F HA 0.491 5.017 4.527 -0.001 0.000 0.331 17 F C 0.348 176.048 175.800 -0.166 0.000 1.090 17 F CA -0.239 57.702 58.000 -0.097 0.000 1.065 17 F CB 1.051 40.091 39.000 0.067 0.000 1.184 17 F HN 0.492 nan 8.300 nan 0.000 0.499 18 H N 0.241 119.437 119.070 0.209 0.000 3.012 18 H HA 0.440 4.996 4.556 -0.001 0.000 0.367 18 H C -3.367 171.979 175.328 0.030 0.000 1.211 18 H CA -2.715 53.425 56.048 0.153 0.000 1.139 18 H CB 1.506 31.337 29.762 0.116 0.000 1.838 18 H HN 0.218 nan 8.280 nan 0.000 0.550 19 P HA 0.038 nan 4.420 nan 0.000 0.276 19 P C 0.798 177.872 177.300 -0.377 0.000 1.230 19 P CA -0.307 62.337 63.100 -0.761 0.000 0.776 19 P CB 1.881 33.092 31.700 -0.815 0.000 0.888 20 V N -0.844 118.813 119.914 -0.429 0.000 3.398 20 V HA 0.451 4.570 4.120 -0.001 0.000 0.298 20 V C 0.247 176.198 176.094 -0.238 0.000 1.496 20 V CA 0.182 62.334 62.300 -0.246 0.000 1.044 20 V CB -0.308 31.382 31.823 -0.221 0.000 0.880 20 V HN 0.544 nan 8.190 nan 0.000 0.443 21 E N 1.547 121.551 120.200 -0.325 0.000 2.400 21 E HA 0.495 4.844 4.350 -0.001 0.000 0.285 21 E C -1.767 174.620 176.600 -0.355 0.000 1.005 21 E CA -0.617 55.630 56.400 -0.254 0.000 0.816 21 E CB 2.020 31.611 29.700 -0.183 0.000 1.220 21 E HN 0.530 nan 8.360 nan 0.000 0.426 22 K N 1.383 121.613 120.400 -0.284 0.000 2.601 22 K HA 0.468 4.787 4.320 -0.001 0.000 0.249 22 K C -1.217 175.362 176.600 -0.034 0.000 0.966 22 K CA -0.735 55.306 56.287 -0.409 0.000 0.827 22 K CB 1.776 33.791 32.500 -0.809 0.000 1.178 22 K HN 0.442 nan 8.250 nan 0.000 0.437 23 T N -1.099 113.556 114.554 0.168 0.000 2.932 23 T HA 0.647 4.996 4.350 -0.001 0.000 0.289 23 T C -0.512 174.454 174.700 0.443 0.000 1.039 23 T CA -0.790 61.475 62.100 0.276 0.000 1.024 23 T CB 1.698 70.686 68.868 0.200 0.000 1.090 23 T HN 0.305 nan 8.240 nan 0.000 0.496 24 V N 2.195 122.288 119.914 0.298 0.000 2.525 24 V HA 0.405 4.524 4.120 -0.001 0.000 0.299 24 V C -0.437 175.791 176.094 0.222 0.000 1.034 24 V CA -1.203 61.228 62.300 0.219 0.000 0.863 24 V CB 1.704 33.582 31.823 0.091 0.000 0.999 24 V HN 0.982 nan 8.190 nan 0.000 0.423 25 W N 5.196 126.508 121.300 0.021 0.000 2.150 25 W HA 0.218 4.878 4.660 0.001 0.000 0.341 25 W C 1.137 177.580 176.519 -0.125 0.000 1.276 25 W CA -0.473 56.823 57.345 -0.081 0.000 1.238 25 W CB 1.176 30.556 29.460 -0.132 0.000 1.128 25 W HN 0.829 nan 8.180 nan 0.000 0.581 26 K N 2.531 122.185 120.400 -1.245 0.000 2.418 26 K HA -0.077 4.242 4.320 -0.001 0.000 0.195 26 K C 0.058 176.353 176.600 -0.508 0.000 1.035 26 K CA 0.360 56.150 56.287 -0.828 0.000 1.003 26 K CB -0.270 31.686 32.500 -0.907 0.000 0.793 26 K HN 0.175 nan 8.250 nan 0.000 0.494 27 Y N 1.172 121.041 120.300 -0.718 0.000 2.335 27 Y HA 0.234 4.784 4.550 -0.001 0.000 0.348 27 Y C 1.295 177.109 175.900 -0.143 0.000 1.280 27 Y CA -0.710 57.207 58.100 -0.305 0.000 1.504 27 Y CB 0.087 38.467 38.460 -0.133 0.000 1.366 27 Y HN 0.263 nan 8.280 nan 0.000 0.621 28 A N 1.780 124.650 122.820 0.084 0.000 2.822 28 A HA -0.312 4.007 4.320 -0.001 0.000 0.287 28 A C 0.765 178.362 177.584 0.023 0.000 1.479 28 A CA 0.866 52.931 52.037 0.048 0.000 0.779 28 A CB -2.279 16.770 19.000 0.082 0.000 1.022 28 A HN 0.911 nan 8.150 nan 0.000 0.532 29 N N -3.116 115.580 118.700 -0.006 0.000 2.741 29 N HA -0.150 4.589 4.740 -0.001 0.000 0.251 29 N C 1.597 177.090 175.510 -0.028 0.000 1.112 29 N CA 2.345 55.383 53.050 -0.020 0.000 0.750 29 N CB -1.611 36.873 38.487 -0.006 0.000 1.119 29 N HN 2.629 nan 8.380 nan 0.000 0.561 30 G N -1.189 107.586 108.800 -0.042 0.000 2.547 30 G HA2 0.219 4.178 3.960 -0.001 0.000 0.271 30 G HA3 0.219 4.178 3.960 -0.001 0.000 0.271 30 G C 0.348 175.229 174.900 -0.033 0.000 1.209 30 G CA 0.750 45.818 45.100 -0.053 0.000 0.959 30 G HN 1.487 nan 8.290 nan 0.000 0.563 31 G N -3.204 105.571 108.800 -0.042 0.000 2.333 31 G HA2 0.741 4.700 3.960 -0.001 0.000 0.288 31 G HA3 0.741 4.700 3.960 -0.001 0.000 0.288 31 G C -0.440 174.420 174.900 -0.067 0.000 1.286 31 G CA 0.928 45.989 45.100 -0.065 0.000 0.865 31 G HN 2.874 nan 8.290 nan 0.000 0.506 32 T N -2.994 111.491 114.554 -0.115 0.000 2.982 32 T HA 0.592 4.941 4.350 -0.001 0.000 0.321 32 T C -1.680 172.958 174.700 -0.102 0.000 1.229 32 T CA -0.496 61.576 62.100 -0.048 0.000 1.044 32 T CB 1.619 70.481 68.868 -0.011 0.000 1.184 32 T HN 0.741 nan 8.240 nan 0.000 0.477 33 W N 2.354 123.665 121.300 0.019 0.000 2.469 33 W HA 0.606 5.266 4.660 -0.000 0.000 0.320 33 W C 0.693 177.226 176.519 0.024 0.000 1.086 33 W CA -0.199 57.160 57.345 0.023 0.000 1.211 33 W CB 2.096 31.572 29.460 0.028 0.000 1.298 33 W HN 1.100 nan 8.180 nan 0.000 0.525 34 T N -0.146 114.592 114.554 0.306 0.000 2.804 34 T HA 0.767 5.116 4.350 -0.001 0.000 0.290 34 T C -1.014 173.776 174.700 0.150 0.000 1.099 34 T CA -0.924 61.282 62.100 0.176 0.000 1.011 34 T CB 1.522 70.445 68.868 0.092 0.000 1.291 34 T HN 0.242 nan 8.240 nan 0.000 0.523 35 I N 0.940 121.542 120.570 0.053 0.000 2.498 35 I HA 0.547 4.716 4.170 -0.001 0.000 0.290 35 I C -0.738 175.363 176.117 -0.027 0.000 1.032 35 I CA -0.697 60.581 61.300 -0.036 0.000 1.073 35 I CB 2.494 40.434 38.000 -0.099 0.000 1.251 35 I HN 0.743 nan 8.210 nan 0.000 0.426 36 T N 2.972 117.502 114.554 -0.040 0.000 2.928 36 T HA 0.249 4.598 4.350 -0.001 0.000 0.296 36 T C -0.672 174.009 174.700 -0.031 0.000 1.000 36 T CA -0.549 61.538 62.100 -0.022 0.000 0.989 36 T CB 1.349 70.217 68.868 -0.001 0.000 1.005 36 T HN 0.639 nan 8.240 nan 0.000 0.442 37 D N 2.375 122.760 120.400 -0.025 0.000 2.708 37 D HA -0.149 4.491 4.640 -0.001 0.000 0.236 37 D C 0.338 176.612 176.300 -0.044 0.000 1.146 37 D CA 1.293 55.280 54.000 -0.022 0.000 0.662 37 D CB -0.990 39.807 40.800 -0.004 0.000 1.059 37 D HN 0.838 nan 8.370 nan 0.000 0.428 38 D N -1.569 118.787 120.400 -0.074 0.000 3.046 38 D HA -0.206 4.434 4.640 -0.001 0.000 0.210 38 D C 0.076 176.270 176.300 -0.176 0.000 1.124 38 D CA 1.256 55.189 54.000 -0.111 0.000 0.986 38 D CB -0.999 39.764 40.800 -0.060 0.000 1.118 38 D HN 0.600 nan 8.370 nan 0.000 0.416 39 Q N -0.148 119.560 119.800 -0.154 0.000 2.245 39 Q HA 0.382 4.721 4.340 -0.001 0.000 0.256 39 Q C -0.023 175.859 176.000 -0.197 0.000 0.942 39 Q CA -0.530 55.197 55.803 -0.126 0.000 0.896 39 Q CB 1.514 30.236 28.738 -0.025 0.000 1.272 39 Q HN 0.258 nan 8.270 nan 0.000 0.442 40 H N 1.330 120.430 119.070 0.050 0.000 2.652 40 H HA 0.251 4.806 4.556 -0.002 0.000 0.298 40 H C -0.806 174.658 175.328 0.227 0.000 1.076 40 H CA -0.146 55.978 56.048 0.127 0.000 1.360 40 H CB 0.740 30.512 29.762 0.017 0.000 1.421 40 H HN 0.256 nan 8.280 nan 0.000 0.464 41 V N 5.964 126.072 119.914 0.322 0.000 2.378 41 V HA 0.083 4.202 4.120 -0.001 0.000 0.288 41 V C -0.106 175.993 176.094 0.009 0.000 1.016 41 V CA -0.778 61.589 62.300 0.112 0.000 0.840 41 V CB 1.851 33.692 31.823 0.030 0.000 0.994 41 V HN 0.410 nan 8.190 nan 0.000 0.431 42 L N 5.531 126.541 121.223 -0.356 0.000 2.265 42 L HA 0.675 5.015 4.340 -0.001 0.000 0.289 42 L C 0.177 176.819 176.870 -0.380 0.000 1.033 42 L CA 0.705 55.079 54.840 -0.776 0.000 0.814 42 L CB 1.527 42.766 42.059 -1.368 0.000 1.203 42 L HN 0.686 nan 8.230 nan 0.000 0.423 43 T N 6.620 121.010 114.554 -0.274 0.000 2.794 43 T HA 0.638 4.987 4.350 -0.001 0.000 0.280 43 T C -0.192 174.433 174.700 -0.124 0.000 0.987 43 T CA -0.311 61.704 62.100 -0.142 0.000 0.993 43 T CB 1.038 69.856 68.868 -0.084 0.000 0.939 43 T HN 0.558 nan 8.240 nan 0.000 0.449 44 M N 1.285 120.858 119.600 -0.046 0.000 2.535 44 M HA 0.446 4.925 4.480 -0.001 0.000 0.314 44 M C 1.484 177.812 176.300 0.047 0.000 1.153 44 M CA -0.840 54.457 55.300 -0.004 0.000 0.924 44 M CB 1.968 34.585 32.600 0.028 0.000 1.710 44 M HN 0.758 nan 8.290 nan 0.000 0.451 45 G N 0.799 109.622 108.800 0.039 0.000 2.509 45 G HA2 0.357 4.316 3.960 -0.001 0.000 0.218 45 G HA3 0.357 4.316 3.960 -0.001 0.000 0.218 45 G C 0.457 175.410 174.900 0.088 0.000 1.124 45 G CA 0.722 45.849 45.100 0.045 0.000 0.776 45 G HN 0.884 nan 8.290 nan 0.000 0.547 46 G N -1.405 107.478 108.800 0.137 0.000 2.430 46 G HA2 0.406 4.365 3.960 -0.001 0.000 0.300 46 G HA3 0.406 4.365 3.960 -0.001 0.000 0.300 46 G C -0.908 174.096 174.900 0.173 0.000 1.330 46 G CA 0.216 45.440 45.100 0.205 0.000 0.813 46 G HN 0.364 nan 8.290 nan 0.000 0.487 47 S N -1.155 114.581 115.700 0.060 0.000 2.572 47 S HA 0.488 4.957 4.470 -0.001 0.000 0.279 47 S C 1.346 175.887 174.600 -0.098 0.000 1.341 47 S CA 1.649 59.702 58.200 -0.245 0.000 1.043 47 S CB 0.508 63.342 63.200 -0.610 0.000 0.887 47 S HN 2.561 nan 8.310 nan 0.000 0.516 48 G N 1.972 110.781 108.800 0.015 0.000 2.159 48 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.170 48 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.170 48 G C 0.139 175.281 174.900 0.404 0.000 1.007 48 G CA 0.183 45.407 45.100 0.207 0.000 0.672 48 G HN 1.011 nan 8.290 nan 0.000 0.507 49 T N -0.730 114.034 114.554 0.349 0.000 2.645 49 T HA 0.898 5.248 4.350 -0.001 0.000 0.273 49 T C -0.217 174.723 174.700 0.399 0.000 0.960 49 T CA 1.132 63.482 62.100 0.417 0.000 1.051 49 T CB 1.744 70.763 68.868 0.253 0.000 1.366 49 T HN 1.705 nan 8.240 nan 0.000 0.536 50 S N -1.317 114.584 115.700 0.335 0.000 2.636 50 S HA 0.761 5.230 4.470 -0.001 0.000 0.266 50 S C -0.707 173.992 174.600 0.165 0.000 1.147 50 S CA -0.374 57.932 58.200 0.178 0.000 0.815 50 S CB 1.055 64.405 63.200 0.249 0.000 1.119 50 S HN 1.298 nan 8.310 nan 0.000 0.470 51 G N -0.195 108.680 108.800 0.126 0.000 2.696 51 G HA2 0.640 4.599 3.960 -0.001 0.000 0.295 51 G HA3 0.640 4.599 3.960 -0.001 0.000 0.295 51 G C -1.479 173.731 174.900 0.518 0.000 1.398 51 G CA -0.584 44.725 45.100 0.348 0.000 0.920 51 G HN 0.776 nan 8.290 nan 0.000 0.492 52 T N 1.412 116.261 114.554 0.492 0.000 2.807 52 T HA 0.563 4.912 4.350 -0.001 0.000 0.279 52 T C -0.129 174.606 174.700 0.059 0.000 0.993 52 T CA -0.290 61.972 62.100 0.271 0.000 0.970 52 T CB 1.203 70.178 68.868 0.178 0.000 0.950 52 T HN 0.328 nan 8.240 nan 0.000 0.441 53 L N 3.099 124.288 121.223 -0.056 0.000 2.296 53 L HA 0.608 4.947 4.340 -0.001 0.000 0.286 53 L C 0.362 177.038 176.870 -0.323 0.000 1.023 53 L CA -0.861 53.742 54.840 -0.395 0.000 0.812 53 L CB 1.473 43.274 42.059 -0.431 0.000 1.223 53 L HN 0.392 nan 8.230 nan 0.000 0.421 54 R N 2.526 122.742 120.500 -0.473 0.000 2.393 54 R HA 0.627 4.966 4.340 -0.001 0.000 0.310 54 R C -1.553 174.353 176.300 -0.657 0.000 0.968 54 R CA -0.408 55.444 56.100 -0.414 0.000 0.867 54 R CB 1.091 31.239 30.300 -0.253 0.000 1.124 54 R HN 0.329 nan 8.270 nan 0.000 0.450 55 F N 1.762 121.348 119.950 -0.607 0.000 2.546 55 F HA 0.384 4.910 4.527 -0.001 0.000 0.320 55 F C -0.108 175.587 175.800 -0.174 0.000 1.076 55 F CA -0.647 57.068 58.000 -0.476 0.000 0.928 55 F CB 1.877 40.443 39.000 -0.723 0.000 1.189 55 F HN 0.572 nan 8.300 nan 0.000 0.465 56 H N 0.773 119.810 119.070 -0.054 0.000 2.717 56 H HA 0.811 5.366 4.556 -0.001 0.000 0.366 56 H C -1.427 173.786 175.328 -0.192 0.000 1.132 56 H CA -0.644 55.355 56.048 -0.081 0.000 1.180 56 H CB 1.656 31.284 29.762 -0.222 0.000 1.678 56 H HN 0.808 nan 8.280 nan 0.000 0.537 57 A N 2.278 124.676 122.820 -0.703 0.000 2.337 57 A HA 0.283 4.603 4.320 -0.001 0.000 0.331 57 A C 0.347 177.694 177.584 -0.395 0.000 1.137 57 A CA -0.224 51.410 52.037 -0.672 0.000 0.807 57 A CB 0.678 18.928 19.000 -1.250 0.000 1.250 57 A HN 0.947 nan 8.150 nan 0.000 0.468 58 D N 0.495 120.846 120.400 -0.083 0.000 2.371 58 D HA -0.150 4.489 4.640 -0.001 0.000 0.221 58 D C 0.717 176.998 176.300 -0.032 0.000 0.986 58 D CA 1.104 55.126 54.000 0.037 0.000 0.899 58 D CB -0.210 40.657 40.800 0.111 0.000 0.902 58 D HN 0.517 nan 8.370 nan 0.000 0.530 59 N N -0.027 118.603 118.700 -0.117 0.000 2.461 59 N HA 0.057 4.796 4.740 -0.001 0.000 0.188 59 N C 1.559 177.013 175.510 -0.093 0.000 1.134 59 N CA 0.841 53.841 53.050 -0.083 0.000 0.878 59 N CB 0.132 38.574 38.487 -0.075 0.000 0.972 59 N HN 0.335 nan 8.380 nan 0.000 0.456 60 G N -0.549 108.140 108.800 -0.185 0.000 2.232 60 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.226 60 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.226 60 G C -0.318 174.474 174.900 -0.179 0.000 0.996 60 G CA -0.023 44.990 45.100 -0.144 0.000 0.626 60 G HN 0.471 nan 8.290 nan 0.000 0.509 61 E N 1.162 121.267 120.200 -0.158 0.000 2.398 61 E HA 0.486 4.835 4.350 -0.001 0.000 0.263 61 E C 0.471 177.131 176.600 0.101 0.000 1.046 61 E CA 0.807 57.240 56.400 0.056 0.000 0.908 61 E CB 0.939 30.787 29.700 0.247 0.000 0.963 61 E HN 0.725 nan 8.360 nan 0.000 0.431 62 S N 1.684 117.544 115.700 0.267 0.000 2.565 62 S HA 0.744 5.213 4.470 -0.001 0.000 0.269 62 S C -1.115 173.635 174.600 0.251 0.000 1.153 62 S CA -1.054 57.318 58.200 0.288 0.000 0.835 62 S CB 1.071 64.388 63.200 0.195 0.000 1.122 62 S HN 0.517 nan 8.310 nan 0.000 0.462 63 F N -1.514 118.421 119.950 -0.025 0.000 2.713 63 F HA 0.836 5.362 4.527 -0.001 0.000 0.311 63 F C -0.864 174.903 175.800 -0.057 0.000 1.141 63 F CA -0.514 57.369 58.000 -0.194 0.000 0.939 63 F CB 1.037 39.644 39.000 -0.655 0.000 1.325 63 F HN 0.833 nan 8.300 nan 0.000 0.453 64 T N -0.052 114.513 114.554 0.019 0.000 2.888 64 T HA 0.880 5.229 4.350 -0.001 0.000 0.284 64 T C -0.760 174.039 174.700 0.165 0.000 1.017 64 T CA -0.366 61.734 62.100 0.001 0.000 1.022 64 T CB 1.542 70.433 68.868 0.039 0.000 1.013 64 T HN 1.434 nan 8.240 nan 0.000 0.465 65 A N 2.322 125.219 122.820 0.128 0.000 2.311 65 A HA 0.702 5.021 4.320 -0.001 0.000 0.306 65 A C 0.010 177.501 177.584 -0.155 0.000 1.189 65 A CA -0.774 51.278 52.037 0.026 0.000 0.791 65 A CB 0.961 20.102 19.000 0.236 0.000 1.172 65 A HN 0.853 nan 8.150 nan 0.000 0.481 66 T N 2.294 116.584 114.554 -0.441 0.000 2.829 66 T HA 0.706 5.055 4.350 -0.001 0.000 0.280 66 T C -1.048 173.072 174.700 -0.967 0.000 0.999 66 T CA 0.059 61.878 62.100 -0.468 0.000 0.983 66 T CB 0.449 69.063 68.868 -0.424 0.000 0.968 66 T HN 0.359 nan 8.240 nan 0.000 0.446 67 F N 0.941 120.623 119.950 -0.446 0.000 2.556 67 F HA 0.791 5.317 4.527 -0.002 0.000 0.314 67 F C 0.685 176.041 175.800 -0.739 0.000 1.106 67 F CA -0.579 57.125 58.000 -0.492 0.000 0.911 67 F CB 2.449 41.381 39.000 -0.114 0.000 1.190 67 F HN 0.850 nan 8.300 nan 0.000 0.448 68 G N 0.563 108.842 108.800 -0.868 0.000 2.554 68 G HA2 0.621 4.581 3.960 -0.001 0.000 0.306 68 G HA3 0.621 4.581 3.960 -0.001 0.000 0.306 68 G C -2.377 172.327 174.900 -0.327 0.000 1.320 68 G CA -0.759 43.981 45.100 -0.600 0.000 0.800 68 G HN 0.481 nan 8.290 nan 0.000 0.481 69 V N 0.393 120.339 119.914 0.053 0.000 2.577 69 V HA 0.618 4.737 4.120 -0.001 0.000 0.303 69 V C -1.216 175.027 176.094 0.249 0.000 1.042 69 V CA -0.671 61.653 62.300 0.041 0.000 0.872 69 V CB 1.673 33.248 31.823 -0.413 0.000 0.998 69 V HN 0.995 nan 8.190 nan 0.000 0.423 70 H N 4.837 123.987 119.070 0.133 0.000 2.727 70 H HA 0.466 5.022 4.556 -0.001 0.000 0.330 70 H C 0.351 175.635 175.328 -0.074 0.000 0.986 70 H CA -0.484 55.581 56.048 0.027 0.000 1.251 70 H CB 0.812 30.546 29.762 -0.047 0.000 1.493 70 H HN 0.627 nan 8.280 nan 0.000 0.515 71 N N 4.952 123.281 118.700 -0.619 0.000 2.714 71 N HA -0.274 4.465 4.740 -0.001 0.000 0.252 71 N C -0.632 174.776 175.510 -0.169 0.000 1.014 71 N CA 1.535 54.288 53.050 -0.496 0.000 0.735 71 N CB -1.361 36.871 38.487 -0.424 0.000 0.924 71 N HN 0.861 nan 8.380 nan 0.000 0.540 72 Y N -4.450 115.756 120.300 -0.157 0.000 4.929 72 Y HA -0.310 4.238 4.550 -0.002 0.000 0.253 72 Y C 0.553 176.394 175.900 -0.098 0.000 0.946 72 Y CA 1.109 59.130 58.100 -0.131 0.000 1.905 72 Y CB -1.169 37.307 38.460 0.026 0.000 1.400 72 Y HN 0.174 nan 8.280 nan 0.000 0.531 73 K N 1.805 122.212 120.400 0.010 0.000 2.259 73 K HA 0.470 4.790 4.320 -0.001 0.000 0.252 73 K C 0.306 176.914 176.600 0.013 0.000 0.936 73 K CA -0.943 55.363 56.287 0.031 0.000 0.810 73 K CB 1.700 34.234 32.500 0.056 0.000 1.143 73 K HN 0.154 nan 8.250 nan 0.000 0.427 74 R N 2.753 123.211 120.500 -0.070 0.000 2.694 74 R HA 0.269 4.608 4.340 -0.001 0.000 0.268 74 R C -0.342 175.966 176.300 0.013 0.000 1.061 74 R CA 0.022 56.026 56.100 -0.160 0.000 1.133 74 R CB 0.457 30.390 30.300 -0.613 0.000 1.020 74 R HN 0.735 nan 8.270 nan 0.000 0.475 75 W N 0.988 122.229 121.300 -0.098 0.000 3.062 75 W HA 0.592 5.251 4.660 -0.002 0.000 0.336 75 W C -1.559 174.989 176.519 0.047 0.000 1.224 75 W CA -1.186 56.128 57.345 -0.053 0.000 1.159 75 W CB 0.700 30.104 29.460 -0.093 0.000 1.454 75 W HN 0.929 nan 8.180 nan 0.000 0.569 76 C N 0.623 120.076 119.300 0.256 0.000 3.311 76 C HA 0.801 5.260 4.460 -0.001 0.000 0.325 76 C C -1.481 173.504 174.990 -0.009 0.000 1.352 76 C CA -0.435 58.537 59.018 -0.078 0.000 1.308 76 C CB 1.584 29.331 27.740 0.012 0.000 1.619 76 C HN 0.843 nan 8.230 nan 0.000 0.469 77 D N -0.377 119.907 120.400 -0.194 0.000 2.663 77 D HA 0.704 5.344 4.640 -0.001 0.000 0.233 77 D C -1.577 174.694 176.300 -0.049 0.000 1.240 77 D CA -0.315 53.575 54.000 -0.182 0.000 0.774 77 D CB 1.625 42.425 40.800 0.000 0.000 1.443 77 D HN 0.784 nan 8.370 nan 0.000 0.441 78 I N 1.790 122.428 120.570 0.113 0.000 2.509 78 I HA 0.529 4.699 4.170 -0.001 0.000 0.293 78 I C -0.685 175.530 176.117 0.164 0.000 1.020 78 I CA -1.060 60.345 61.300 0.176 0.000 1.088 78 I CB 2.117 40.236 38.000 0.198 0.000 1.267 78 I HN 0.122 nan 8.210 nan 0.000 0.430 79 V N 4.151 124.132 119.914 0.112 0.000 2.487 79 V HA 0.550 4.670 4.120 -0.001 0.000 0.298 79 V C 0.224 176.331 176.094 0.021 0.000 1.028 79 V CA -0.468 61.871 62.300 0.065 0.000 0.860 79 V CB 1.784 33.636 31.823 0.049 0.000 0.991 79 V HN 0.907 nan 8.190 nan 0.000 0.427 80 T N 0.478 115.025 114.554 -0.012 0.000 2.870 80 T HA 0.471 4.821 4.350 -0.001 0.000 0.277 80 T C 0.231 174.941 174.700 0.016 0.000 1.000 80 T CA -0.561 61.512 62.100 -0.045 0.000 0.982 80 T CB 1.192 70.000 68.868 -0.099 0.000 1.249 80 T HN 0.611 nan 8.240 nan 0.000 0.589 81 N N 0.240 118.965 118.700 0.042 0.000 2.740 81 N HA -0.123 4.616 4.740 -0.001 0.000 0.248 81 N C -0.589 174.947 175.510 0.043 0.000 1.062 81 N CA 0.331 53.413 53.050 0.053 0.000 0.704 81 N CB -1.866 36.647 38.487 0.043 0.000 0.968 81 N HN 0.689 nan 8.380 nan 0.000 0.547 82 L N 0.144 121.397 121.223 0.050 0.000 2.455 82 L HA 0.341 4.680 4.340 -0.001 0.000 0.272 82 L C 1.417 178.310 176.870 0.039 0.000 1.174 82 L CA -0.179 54.683 54.840 0.037 0.000 0.869 82 L CB 0.440 42.523 42.059 0.039 0.000 1.130 82 L HN 0.261 nan 8.230 nan 0.000 0.474 83 A N 2.920 125.755 122.820 0.024 0.000 2.346 83 A HA 0.484 4.804 4.320 -0.001 0.000 0.252 83 A C 1.232 178.828 177.584 0.021 0.000 1.089 83 A CA 0.334 52.384 52.037 0.022 0.000 0.797 83 A CB 0.552 19.558 19.000 0.010 0.000 1.047 83 A HN 0.929 nan 8.150 nan 0.000 0.494 84 A N 0.289 123.121 122.820 0.020 0.000 2.019 84 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 84 A C 1.313 178.897 177.584 -0.000 0.000 1.164 84 A CA 1.973 54.017 52.037 0.012 0.000 0.644 84 A CB -0.554 18.452 19.000 0.010 0.000 0.805 84 A HN 0.875 nan 8.150 nan 0.000 0.449 85 D N -0.242 120.157 120.400 -0.000 0.000 2.328 85 D HA 0.010 4.649 4.640 -0.001 0.000 0.221 85 D C 0.079 176.375 176.300 -0.008 0.000 1.072 85 D CA 0.136 54.133 54.000 -0.005 0.000 0.850 85 D CB -0.411 40.386 40.800 -0.004 0.000 0.922 85 D HN 0.511 nan 8.370 nan 0.000 0.516 86 E N 1.221 121.417 120.200 -0.007 0.000 2.282 86 E HA 0.143 4.492 4.350 -0.001 0.000 0.247 86 E C 0.070 176.663 176.600 -0.012 0.000 1.113 86 E CA -0.295 56.098 56.400 -0.012 0.000 1.095 86 E CB 0.398 30.090 29.700 -0.012 0.000 1.328 86 E HN 0.309 nan 8.360 nan 0.000 0.463 87 T N -2.581 111.965 114.554 -0.013 0.000 2.788 87 T HA 0.170 4.519 4.350 -0.001 0.000 0.287 87 T C 1.545 176.237 174.700 -0.013 0.000 1.007 87 T CA -0.263 61.825 62.100 -0.020 0.000 1.005 87 T CB 1.474 70.330 68.868 -0.021 0.000 1.012 87 T HN 0.266 nan 8.240 nan 0.000 0.530 88 G N 0.659 109.444 108.800 -0.025 0.000 2.440 88 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 88 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 88 G C 1.535 176.461 174.900 0.044 0.000 1.154 88 G CA 1.270 46.366 45.100 -0.006 0.000 0.767 88 G HN 0.916 nan 8.290 nan 0.000 0.552 89 M N -0.147 119.480 119.600 0.045 0.000 2.229 89 M HA 0.099 4.578 4.480 -0.001 0.000 0.264 89 M C 2.268 178.612 176.300 0.074 0.000 1.063 89 M CA 1.189 56.540 55.300 0.085 0.000 1.114 89 M CB -0.553 32.095 32.600 0.080 0.000 1.387 89 M HN -0.023 nan 8.290 nan 0.000 0.420 90 V N 1.570 121.505 119.914 0.034 0.000 2.261 90 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 90 V C 2.734 178.815 176.094 -0.021 0.000 1.047 90 V CA 1.560 63.865 62.300 0.007 0.000 1.015 90 V CB -0.654 31.165 31.823 -0.008 0.000 0.642 90 V HN 0.481 nan 8.190 nan 0.000 0.446 91 I N 0.691 121.254 120.570 -0.011 0.000 2.226 91 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 91 I C 2.430 178.558 176.117 0.019 0.000 1.100 91 I CA 1.670 62.947 61.300 -0.038 0.000 1.374 91 I CB -1.541 36.473 38.000 0.023 0.000 1.057 91 I HN 0.410 nan 8.210 nan 0.000 0.413 92 N N 1.226 120.009 118.700 0.137 0.000 2.120 92 N HA -0.255 4.485 4.740 -0.001 0.000 0.188 92 N C 1.883 177.432 175.510 0.065 0.000 1.024 92 N CA 1.501 54.704 53.050 0.254 0.000 0.852 92 N CB -0.220 38.421 38.487 0.257 0.000 1.003 92 N HN 0.457 nan 8.380 nan 0.000 0.424 93 Q N 0.085 119.831 119.800 -0.090 0.000 2.224 93 Q HA -0.083 4.256 4.340 -0.001 0.000 0.203 93 Q C 1.724 177.524 176.000 -0.335 0.000 0.970 93 Q CA 1.001 56.573 55.803 -0.385 0.000 0.865 93 Q CB 0.031 28.712 28.738 -0.094 0.000 0.922 93 Q HN 0.498 nan 8.270 nan 0.000 0.445 94 Q N -0.796 118.833 119.800 -0.285 0.000 2.291 94 Q HA -0.175 4.165 4.340 -0.001 0.000 0.206 94 Q C 1.042 176.727 176.000 -0.525 0.000 0.976 94 Q CA 1.085 56.665 55.803 -0.373 0.000 0.875 94 Q CB 0.018 28.514 28.738 -0.405 0.000 0.927 94 Q HN 0.520 nan 8.270 nan 0.000 0.450 95 Y N -1.703 118.335 120.300 -0.436 0.000 2.639 95 Y HA -0.165 4.384 4.550 -0.001 0.000 0.297 95 Y C 0.549 175.783 175.900 -1.110 0.000 1.151 95 Y CA 0.762 58.410 58.100 -0.754 0.000 1.335 95 Y CB 0.124 38.118 38.460 -0.776 0.000 0.994 95 Y HN 0.183 nan 8.280 nan 0.000 0.548 96 Y N -3.108 116.985 120.300 -0.344 0.000 2.641 96 Y HA 0.256 4.805 4.550 -0.000 0.000 0.248 96 Y C 1.376 177.194 175.900 -0.136 0.000 1.170 96 Y CA -0.182 57.770 58.100 -0.246 0.000 1.201 96 Y CB 0.600 38.834 38.460 -0.378 0.000 1.232 96 Y HN -0.071 nan 8.280 nan 0.000 0.537 97 S N -1.561 114.073 115.700 -0.110 0.000 3.113 97 S HA 0.027 4.497 4.470 -0.001 0.000 0.265 97 S C 0.229 174.764 174.600 -0.109 0.000 1.079 97 S CA -0.401 57.759 58.200 -0.066 0.000 0.892 97 S CB 0.807 63.978 63.200 -0.049 0.000 0.880 97 S HN 0.261 nan 8.310 nan 0.000 0.444 98 Q N 2.500 122.192 119.800 -0.180 0.000 2.303 98 Q HA 0.348 4.687 4.340 -0.001 0.000 0.257 98 Q C 0.806 176.692 176.000 -0.190 0.000 0.941 98 Q CA -0.261 55.436 55.803 -0.176 0.000 0.931 98 Q CB 1.072 29.682 28.738 -0.213 0.000 1.215 98 Q HN 0.236 nan 8.270 nan 0.000 0.437 99 K N 3.541 123.857 120.400 -0.140 0.000 2.034 99 K HA -0.278 4.041 4.320 -0.001 0.000 0.214 99 K C 1.359 177.866 176.600 -0.155 0.000 1.051 99 K CA 2.329 58.537 56.287 -0.132 0.000 0.931 99 K CB -0.001 32.443 32.500 -0.093 0.000 0.715 99 K HN 0.790 nan 8.250 nan 0.000 0.446 100 N N 0.759 119.370 118.700 -0.148 0.000 2.166 100 N HA -0.194 4.545 4.740 -0.001 0.000 0.186 100 N C 1.519 176.917 175.510 -0.187 0.000 1.019 100 N CA 1.334 54.298 53.050 -0.143 0.000 0.856 100 N CB -0.487 37.932 38.487 -0.112 0.000 0.993 100 N HN 0.237 nan 8.380 nan 0.000 0.426 101 R N 0.676 121.017 120.500 -0.265 0.000 2.073 101 R HA 0.056 4.395 4.340 -0.001 0.000 0.229 101 R C 1.967 178.093 176.300 -0.289 0.000 1.120 101 R CA 0.938 56.823 56.100 -0.358 0.000 0.967 101 R CB -0.291 29.559 30.300 -0.750 0.000 0.862 101 R HN 0.525 nan 8.270 nan 0.000 0.436 102 E N 1.065 121.065 120.200 -0.332 0.000 2.058 102 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 102 E C 1.894 178.270 176.600 -0.373 0.000 0.997 102 E CA 1.244 57.415 56.400 -0.382 0.000 0.801 102 E CB -0.049 29.479 29.700 -0.287 0.000 0.746 102 E HN 0.471 nan 8.360 nan 0.000 0.450 103 E N 0.580 120.622 120.200 -0.263 0.000 2.110 103 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 103 E C 2.052 178.507 176.600 -0.241 0.000 0.988 103 E CA 0.847 57.115 56.400 -0.220 0.000 0.804 103 E CB -0.094 29.518 29.700 -0.147 0.000 0.745 103 E HN 0.218 nan 8.360 nan 0.000 0.458 104 A N 1.626 124.302 122.820 -0.240 0.000 1.877 104 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 104 A C 2.109 179.475 177.584 -0.365 0.000 1.186 104 A CA 1.662 53.561 52.037 -0.231 0.000 0.620 104 A CB -0.497 18.409 19.000 -0.156 0.000 0.822 104 A HN 0.127 nan 8.150 nan 0.000 0.443 105 R N 0.065 120.144 120.500 -0.701 0.000 2.091 105 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 105 R C 1.857 177.630 176.300 -0.879 0.000 1.136 105 R CA 1.938 57.196 56.100 -1.404 0.000 0.959 105 R CB -0.366 28.724 30.300 -2.017 0.000 0.856 105 R HN 0.647 nan 8.270 nan 0.000 0.437 106 E N -0.276 119.535 120.200 -0.648 0.000 2.268 106 E HA -0.126 4.223 4.350 -0.001 0.000 0.195 106 E C 1.957 178.460 176.600 -0.161 0.000 0.995 106 E CA 0.371 56.525 56.400 -0.410 0.000 0.836 106 E CB 0.087 29.605 29.700 -0.304 0.000 0.763 106 E HN 0.237 nan 8.360 nan 0.000 0.491 107 R N 0.610 121.018 120.500 -0.153 0.000 2.193 107 R HA -0.082 4.258 4.340 -0.001 0.000 0.229 107 R C 0.385 176.690 176.300 0.009 0.000 1.110 107 R CA 0.554 56.623 56.100 -0.052 0.000 0.988 107 R CB -0.282 29.993 30.300 -0.042 0.000 0.871 107 R HN 0.317 nan 8.270 nan 0.000 0.458 108 Q N 0.351 120.168 119.800 0.029 0.000 2.452 108 Q HA -0.163 4.176 4.340 -0.001 0.000 0.318 108 Q C -0.927 175.132 176.000 0.099 0.000 1.386 108 Q CA 0.216 56.088 55.803 0.114 0.000 0.872 108 Q CB -1.748 27.051 28.738 0.101 0.000 1.151 108 Q HN 0.297 nan 8.270 nan 0.000 0.417 109 L N 0.300 121.599 121.223 0.128 0.000 2.380 109 L HA 0.127 4.466 4.340 -0.001 0.000 0.273 109 L C 1.631 178.579 176.870 0.130 0.000 1.138 109 L CA 0.477 55.396 54.840 0.131 0.000 0.832 109 L CB 0.963 43.122 42.059 0.168 0.000 1.124 109 L HN 0.365 nan 8.230 nan 0.000 0.454 110 S N 1.172 116.942 115.700 0.116 0.000 2.527 110 S HA 0.024 4.493 4.470 -0.001 0.000 0.222 110 S C 0.235 175.044 174.600 0.350 0.000 0.985 110 S CA 0.051 58.350 58.200 0.164 0.000 0.921 110 S CB -0.510 62.757 63.200 0.111 0.000 0.772 110 S HN 0.881 nan 8.310 nan 0.000 0.529 111 N N -1.105 117.758 118.700 0.273 0.000 2.555 111 N HA 0.530 5.269 4.740 -0.001 0.000 0.265 111 N C -1.682 173.987 175.510 0.264 0.000 1.135 111 N CA -0.967 52.230 53.050 0.244 0.000 0.925 111 N CB 0.850 39.432 38.487 0.157 0.000 1.662 111 N HN 0.166 nan 8.380 nan 0.000 0.489 112 Y N 0.050 120.398 120.300 0.079 0.000 2.521 112 Y HA 0.460 5.009 4.550 -0.001 0.000 0.332 112 Y C -1.813 174.102 175.900 0.025 0.000 1.121 112 Y CA -0.560 57.571 58.100 0.051 0.000 1.037 112 Y CB 1.697 40.190 38.460 0.055 0.000 1.330 112 Y HN 0.834 nan 8.280 nan 0.000 0.452 113 E N 4.198 123.911 120.200 -0.812 0.000 2.408 113 E HA 0.778 5.127 4.350 -0.001 0.000 0.275 113 E C -2.175 173.951 176.600 -0.789 0.000 0.935 113 E CA -1.212 54.825 56.400 -0.606 0.000 0.775 113 E CB 3.020 32.547 29.700 -0.287 0.000 1.277 113 E HN 0.535 nan 8.360 nan 0.000 0.455 114 V N 0.538 120.224 119.914 -0.379 0.000 3.147 114 V HA 0.434 4.553 4.120 -0.001 0.000 0.299 114 V C -1.794 174.295 176.094 -0.008 0.000 1.302 114 V CA -0.754 61.434 62.300 -0.187 0.000 1.015 114 V CB 2.403 34.184 31.823 -0.071 0.000 1.086 114 V HN 0.732 nan 8.190 nan 0.000 0.437 115 K N 3.191 123.598 120.400 0.013 0.000 2.156 115 K HA 0.522 4.841 4.320 -0.001 0.000 0.254 115 K C -0.506 176.169 176.600 0.125 0.000 0.950 115 K CA -0.736 55.587 56.287 0.060 0.000 0.849 115 K CB 1.402 33.895 32.500 -0.011 0.000 1.100 115 K HN 0.853 nan 8.250 nan 0.000 0.434 116 N N 0.495 119.326 118.700 0.217 0.000 2.364 116 N HA 0.101 4.841 4.740 -0.001 0.000 0.264 116 N C 0.615 176.186 175.510 0.103 0.000 1.263 116 N CA -0.200 52.956 53.050 0.177 0.000 0.959 116 N CB 0.227 38.876 38.487 0.269 0.000 1.204 116 N HN 0.512 nan 8.380 nan 0.000 0.550 117 A N -0.436 122.436 122.820 0.086 0.000 2.015 117 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 117 A C 1.662 179.276 177.584 0.051 0.000 1.163 117 A CA 1.127 53.198 52.037 0.057 0.000 0.646 117 A CB -0.621 18.409 19.000 0.049 0.000 0.806 117 A HN 0.740 nan 8.150 nan 0.000 0.448 118 K N -1.525 118.916 120.400 0.067 0.000 2.487 118 K HA 0.215 4.535 4.320 -0.001 0.000 0.192 118 K C 1.060 177.678 176.600 0.031 0.000 1.027 118 K CA 0.484 56.802 56.287 0.052 0.000 1.054 118 K CB 0.004 32.545 32.500 0.069 0.000 0.824 118 K HN 0.630 nan 8.250 nan 0.000 0.510 119 G N 1.993 110.810 108.800 0.027 0.000 2.157 119 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.239 119 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.239 119 G C -0.061 174.805 174.900 -0.055 0.000 0.982 119 G CA -0.182 44.913 45.100 -0.009 0.000 0.650 119 G HN 0.317 nan 8.290 nan 0.000 0.527 120 R N 0.487 120.947 120.500 -0.066 0.000 2.389 120 R HA 0.399 4.738 4.340 -0.001 0.000 0.295 120 R C 0.208 176.248 176.300 -0.434 0.000 1.075 120 R CA -0.259 55.687 56.100 -0.257 0.000 1.005 120 R CB 0.158 30.285 30.300 -0.288 0.000 0.987 120 R HN 0.259 nan 8.270 nan 0.000 0.452 121 N N 2.362 120.749 118.700 -0.521 0.000 2.524 121 N HA 0.253 4.992 4.740 -0.001 0.000 0.283 121 N C -1.671 173.300 175.510 -0.898 0.000 1.142 121 N CA -0.024 52.736 53.050 -0.482 0.000 0.984 121 N CB 0.583 38.889 38.487 -0.302 0.000 1.155 121 N HN 0.293 nan 8.380 nan 0.000 0.467 122 F N 0.410 120.161 119.950 -0.331 0.000 2.547 122 F HA 0.397 4.923 4.527 -0.001 0.000 0.316 122 F C 0.078 175.696 175.800 -0.304 0.000 1.121 122 F CA -0.785 56.955 58.000 -0.432 0.000 0.911 122 F CB 1.909 40.508 39.000 -0.668 0.000 1.179 122 F HN 0.355 nan 8.300 nan 0.000 0.443 123 E N 3.216 123.363 120.200 -0.088 0.000 2.314 123 E HA 0.665 5.014 4.350 -0.001 0.000 0.272 123 E C -1.673 174.930 176.600 0.006 0.000 0.884 123 E CA -0.629 55.734 56.400 -0.062 0.000 0.753 123 E CB 2.157 31.805 29.700 -0.086 0.000 1.213 123 E HN 0.630 nan 8.360 nan 0.000 0.432 124 I N 3.468 124.072 120.570 0.056 0.000 2.404 124 I HA 0.379 4.548 4.170 -0.001 0.000 0.293 124 I C -0.903 175.275 176.117 0.101 0.000 0.992 124 I CA -0.968 60.387 61.300 0.092 0.000 1.149 124 I CB 1.868 39.920 38.000 0.088 0.000 1.315 124 I HN 0.250 nan 8.210 nan 0.000 0.446 125 V N 6.448 126.408 119.914 0.076 0.000 2.482 125 V HA 0.281 4.401 4.120 -0.001 0.000 0.295 125 V C -0.948 175.212 176.094 0.110 0.000 1.026 125 V CA -0.757 61.610 62.300 0.111 0.000 0.856 125 V CB 1.407 33.267 31.823 0.061 0.000 1.001 125 V HN 0.396 nan 8.190 nan 0.000 0.424 126 Y N 3.054 123.439 120.300 0.140 0.000 2.480 126 Y HA 0.222 4.771 4.550 -0.002 0.000 0.341 126 Y C 1.882 177.853 175.900 0.119 0.000 1.031 126 Y CA 0.314 58.503 58.100 0.149 0.000 1.295 126 Y CB 1.366 39.915 38.460 0.148 0.000 1.162 126 Y HN 0.818 nan 8.280 nan 0.000 0.523 127 T N -1.642 113.050 114.554 0.230 0.000 3.067 127 T HA 0.103 4.453 4.350 -0.001 0.000 0.257 127 T C 0.280 175.076 174.700 0.160 0.000 1.105 127 T CA 0.311 62.505 62.100 0.156 0.000 1.104 127 T CB 0.182 69.112 68.868 0.103 0.000 0.925 127 T HN 0.379 nan 8.240 nan 0.000 0.498 128 E N 0.774 121.122 120.200 0.246 0.000 2.267 128 E HA 0.609 4.958 4.350 -0.001 0.000 0.248 128 E C -0.383 176.391 176.600 0.289 0.000 0.899 128 E CA -0.329 56.208 56.400 0.228 0.000 0.764 128 E CB 1.511 31.361 29.700 0.250 0.000 1.227 128 E HN 0.347 nan 8.360 nan 0.000 0.421 129 A N 2.704 125.641 122.820 0.195 0.000 2.470 129 A HA 0.176 4.495 4.320 -0.001 0.000 0.251 129 A C 0.411 178.029 177.584 0.056 0.000 1.245 129 A CA 0.091 52.204 52.037 0.126 0.000 0.932 129 A CB 0.528 19.599 19.000 0.118 0.000 1.037 129 A HN 0.240 nan 8.150 nan 0.000 0.522 130 E N -1.152 119.105 120.200 0.096 0.000 2.393 130 E HA 0.550 4.899 4.350 -0.001 0.000 0.273 130 E C 0.297 176.970 176.600 0.122 0.000 0.918 130 E CA 0.194 56.648 56.400 0.091 0.000 0.773 130 E CB 1.520 31.263 29.700 0.072 0.000 1.275 130 E HN 0.838 nan 8.360 nan 0.000 0.451 131 G N 2.130 111.015 108.800 0.142 0.000 2.632 131 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.224 131 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.224 131 G C 0.219 175.226 174.900 0.178 0.000 1.341 131 G CA 0.201 45.380 45.100 0.132 0.000 0.880 131 G HN 0.627 nan 8.290 nan 0.000 0.566 132 N N 0.056 118.749 118.700 -0.010 0.000 2.280 132 N HA 0.230 4.970 4.740 -0.001 0.000 0.192 132 N C 0.277 175.755 175.510 -0.054 0.000 1.109 132 N CA 1.130 54.032 53.050 -0.246 0.000 0.855 132 N CB 0.688 38.797 38.487 -0.630 0.000 0.974 132 N HN 0.647 nan 8.380 nan 0.000 0.482 133 D N 0.527 120.957 120.400 0.051 0.000 2.432 133 D HA 0.334 4.974 4.640 -0.001 0.000 0.265 133 D C -1.094 175.316 176.300 0.183 0.000 1.160 133 D CA -0.417 53.633 54.000 0.084 0.000 0.911 133 D CB 0.241 41.110 40.800 0.116 0.000 1.052 133 D HN 0.089 nan 8.370 nan 0.000 0.508 134 L N 3.101 124.394 121.223 0.116 0.000 2.334 134 L HA 0.547 4.887 4.340 -0.001 0.000 0.275 134 L C 0.103 177.003 176.870 0.050 0.000 1.036 134 L CA -0.812 54.167 54.840 0.232 0.000 0.807 134 L CB 1.634 43.870 42.059 0.294 0.000 1.231 134 L HN 0.344 nan 8.230 nan 0.000 0.438 135 H N 1.719 120.927 119.070 0.231 0.000 2.759 135 H HA 0.707 5.262 4.556 -0.001 0.000 0.354 135 H C -1.000 174.363 175.328 0.058 0.000 1.074 135 H CA -0.737 55.378 56.048 0.111 0.000 1.226 135 H CB 2.275 32.092 29.762 0.092 0.000 1.648 135 H HN 0.701 nan 8.280 nan 0.000 0.529 136 A N 3.179 125.980 122.820 -0.031 0.000 2.475 136 A HA 0.417 4.736 4.320 -0.001 0.000 0.301 136 A C -0.696 176.890 177.584 0.003 0.000 1.059 136 A CA -0.995 50.937 52.037 -0.175 0.000 0.710 136 A CB 1.372 20.000 19.000 -0.620 0.000 1.288 136 A HN 0.649 nan 8.150 nan 0.000 0.408 137 N N 0.723 119.464 118.700 0.067 0.000 2.456 137 N HA 0.482 5.222 4.740 -0.001 0.000 0.288 137 N C -1.218 174.389 175.510 0.161 0.000 1.059 137 N CA -0.334 52.821 53.050 0.175 0.000 0.946 137 N CB 1.820 40.377 38.487 0.115 0.000 1.150 137 N HN 0.543 nan 8.380 nan 0.000 0.479 138 L N 3.404 124.755 121.223 0.214 0.000 2.294 138 L HA 0.565 4.904 4.340 -0.001 0.000 0.283 138 L C -1.046 175.899 176.870 0.124 0.000 1.015 138 L CA -0.294 54.645 54.840 0.166 0.000 0.831 138 L CB 0.312 42.489 42.059 0.196 0.000 1.217 138 L HN 0.446 nan 8.230 nan 0.000 0.420 139 I N 6.556 127.149 120.570 0.038 0.000 2.355 139 I HA 0.386 4.555 4.170 -0.001 0.000 0.288 139 I C -0.415 175.618 176.117 -0.140 0.000 0.999 139 I CA -0.404 60.893 61.300 -0.004 0.000 1.163 139 I CB 1.332 39.298 38.000 -0.057 0.000 1.316 139 I HN 0.483 nan 8.210 nan 0.000 0.454 140 I N 5.375 125.840 120.570 -0.175 0.000 2.336 140 I HA 0.420 4.589 4.170 -0.001 0.000 0.292 140 I C 0.969 176.893 176.117 -0.321 0.000 0.991 140 I CA -0.270 60.807 61.300 -0.372 0.000 1.227 140 I CB 1.473 39.255 38.000 -0.363 0.000 1.366 140 I HN 0.615 nan 8.210 nan 0.000 0.466 141 G N 0.000 108.510 108.800 -0.484 0.000 5.446 141 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 141 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 141 G CA 0.000 44.902 45.100 -0.331 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925