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 1ipc_1_A DATA FIRST_RESID 27 DATA SEQUENCE EVANPEHYIK HPLQNRWALW FFKNDKSKTW QANLRLISKF DTVEDFWALY DATA SEQUENCE NHIQLSSNLM PGCDYSLFKD GIEPMWEDEK NKRGGRWLIT LNKQQRRSDL DATA SEQUENCE DRFWLETLLC LIGESFDDYS DDVCGAVVNV RAKGDKIAIW TTECENREAV DATA SEQUENCE THIGRVYKER LGLPPKIVIG YQSHADTATX XXXXTKNRFV V 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.611 176.600 0.019 0.000 1.382 27 E CA 0.000 56.410 56.400 0.017 0.000 0.976 27 E CB 0.000 29.711 29.700 0.019 0.000 0.812 28 V N 0.796 120.727 119.914 0.028 0.000 2.975 28 V HA 1.026 5.146 4.120 -0.000 0.000 0.318 28 V C 0.563 176.692 176.094 0.058 0.000 1.077 28 V CA -0.435 61.886 62.300 0.035 0.000 1.000 28 V CB 1.421 33.271 31.823 0.044 0.000 1.066 28 V HN 0.963 nan 8.190 nan 0.000 0.452 29 A N 1.718 124.575 122.820 0.062 0.000 2.492 29 A HA 0.196 4.515 4.320 -0.000 0.000 0.236 29 A C 0.477 178.189 177.584 0.214 0.000 1.078 29 A CA 0.163 52.270 52.037 0.117 0.000 0.773 29 A CB -0.469 18.541 19.000 0.018 0.000 1.023 29 A HN 1.104 nan 8.150 nan 0.000 0.504 30 N N 1.984 120.815 118.700 0.218 0.000 2.402 30 N HA 0.173 4.913 4.740 -0.000 0.000 0.252 30 N C -1.447 174.078 175.510 0.024 0.000 1.118 30 N CA -1.730 51.351 53.050 0.052 0.000 0.945 30 N CB 0.870 39.271 38.487 -0.143 0.000 1.147 30 N HN 0.368 nan 8.380 nan 0.000 0.495 31 P HA -0.246 nan 4.420 nan 0.000 0.218 31 P C 0.884 177.867 177.300 -0.528 0.000 1.146 31 P CA 1.139 63.938 63.100 -0.502 0.000 0.820 31 P CB 0.278 31.790 31.700 -0.314 0.000 0.778 32 E N -0.165 119.812 120.200 -0.371 0.000 2.160 32 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 32 E C 1.635 178.115 176.600 -0.200 0.000 0.991 32 E CA 1.097 57.308 56.400 -0.314 0.000 0.810 32 E CB -0.388 29.130 29.700 -0.303 0.000 0.742 32 E HN 0.426 nan 8.360 nan 0.000 0.466 33 H N -1.621 117.442 119.070 -0.011 0.000 2.548 33 H HA -0.037 4.519 4.556 -0.000 0.000 0.268 33 H C 0.992 176.403 175.328 0.137 0.000 0.975 33 H CA 1.240 57.337 56.048 0.082 0.000 1.195 33 H CB 0.035 29.883 29.762 0.142 0.000 1.397 33 H HN 0.439 nan 8.280 nan 0.000 0.572 34 Y N -0.996 119.347 120.300 0.073 0.000 2.491 34 Y HA 0.249 4.799 4.550 -0.000 0.000 0.276 34 Y C 0.558 176.456 175.900 -0.005 0.000 1.041 34 Y CA -0.952 57.174 58.100 0.043 0.000 1.191 34 Y CB -0.181 38.309 38.460 0.050 0.000 1.365 34 Y HN -0.051 nan 8.280 nan 0.000 0.566 35 I N 1.265 121.441 120.570 -0.657 0.000 2.581 35 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 35 I C 0.002 175.954 176.117 -0.275 0.000 1.047 35 I CA -0.813 60.240 61.300 -0.411 0.000 1.374 35 I CB 1.093 38.802 38.000 -0.485 0.000 1.423 35 I HN -0.011 nan 8.210 nan 0.000 0.549 36 K N 3.029 123.357 120.400 -0.120 0.000 2.276 36 K HA 0.181 4.500 4.320 -0.000 0.000 0.259 36 K C -0.795 175.723 176.600 -0.136 0.000 1.001 36 K CA -0.297 55.968 56.287 -0.038 0.000 0.927 36 K CB 0.187 32.728 32.500 0.069 0.000 0.969 36 K HN 0.592 nan 8.250 nan 0.000 0.490 37 H N 2.532 121.629 119.070 0.045 0.000 2.846 37 H HA 0.116 4.672 4.556 -0.000 0.000 0.278 37 H C -2.065 173.299 175.328 0.060 0.000 1.117 37 H CA -1.670 54.401 56.048 0.039 0.000 1.406 37 H CB 0.023 29.816 29.762 0.050 0.000 1.445 37 H HN 0.339 nan 8.280 nan 0.000 0.469 38 P HA 0.010 nan 4.420 nan 0.000 0.271 38 P C -0.410 176.960 177.300 0.116 0.000 1.218 38 P CA -0.072 63.087 63.100 0.100 0.000 0.780 38 P CB 1.437 33.167 31.700 0.049 0.000 0.901 39 L N 1.841 123.145 121.223 0.136 0.000 2.344 39 L HA 0.236 4.575 4.340 -0.000 0.000 0.272 39 L C 2.124 179.068 176.870 0.123 0.000 1.035 39 L CA -0.597 54.334 54.840 0.151 0.000 0.807 39 L CB 1.206 43.412 42.059 0.245 0.000 1.237 39 L HN 0.322 nan 8.230 nan 0.000 0.442 40 Q N 1.802 121.675 119.800 0.121 0.000 2.096 40 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 40 Q C -0.117 175.907 176.000 0.041 0.000 0.982 40 Q CA 1.832 57.682 55.803 0.078 0.000 0.850 40 Q CB 0.117 28.906 28.738 0.085 0.000 0.901 40 Q HN 0.660 nan 8.270 nan 0.000 0.422 41 N N -0.845 117.896 118.700 0.068 0.000 2.362 41 N HA 0.352 5.092 4.740 -0.000 0.000 0.299 41 N C -1.463 173.902 175.510 -0.242 0.000 1.170 41 N CA -0.731 52.205 53.050 -0.190 0.000 0.825 41 N CB 1.434 39.587 38.487 -0.557 0.000 1.299 41 N HN 0.025 nan 8.380 nan 0.000 0.502 42 R N 0.886 121.167 120.500 -0.364 0.000 2.349 42 R HA 0.390 4.730 4.340 -0.000 0.000 0.299 42 R C -1.326 174.629 176.300 -0.575 0.000 1.027 42 R CA -0.318 55.607 56.100 -0.292 0.000 0.958 42 R CB 0.565 30.758 30.300 -0.179 0.000 1.047 42 R HN 0.521 nan 8.270 nan 0.000 0.468 43 W N 2.269 123.264 121.300 -0.509 0.000 2.799 43 W HA 0.669 5.328 4.660 -0.000 0.000 0.349 43 W C -0.761 175.483 176.519 -0.458 0.000 1.100 43 W CA -0.672 56.383 57.345 -0.483 0.000 1.174 43 W CB 1.977 31.082 29.460 -0.591 0.000 1.427 43 W HN 0.618 nan 8.180 nan 0.000 0.547 44 A N 2.233 125.142 122.820 0.148 0.000 2.374 44 A HA 0.739 5.059 4.320 -0.000 0.000 0.305 44 A C -2.006 175.780 177.584 0.337 0.000 1.053 44 A CA -0.735 51.387 52.037 0.141 0.000 0.726 44 A CB 1.108 20.179 19.000 0.118 0.000 1.229 44 A HN 0.652 nan 8.150 nan 0.000 0.431 45 L N 2.209 123.576 121.223 0.239 0.000 2.295 45 L HA 0.834 5.174 4.340 -0.000 0.000 0.285 45 L C -1.383 175.606 176.870 0.197 0.000 1.035 45 L CA -0.167 54.892 54.840 0.364 0.000 0.806 45 L CB 0.510 42.770 42.059 0.335 0.000 1.214 45 L HN 0.704 nan 8.230 nan 0.000 0.426 46 W N 4.551 126.031 121.300 0.301 0.000 2.706 46 W HA 0.549 5.209 4.660 -0.000 0.000 0.346 46 W C -1.002 175.738 176.519 0.368 0.000 1.071 46 W CA -0.445 57.050 57.345 0.251 0.000 1.206 46 W CB 1.308 30.843 29.460 0.125 0.000 1.413 46 W HN 0.317 nan 8.180 nan 0.000 0.542 47 F N 3.016 123.189 119.950 0.371 0.000 2.520 47 F HA 0.621 5.148 4.527 -0.000 0.000 0.322 47 F C -1.600 174.289 175.800 0.149 0.000 1.103 47 F CA -1.996 56.152 58.000 0.247 0.000 0.926 47 F CB 0.993 40.085 39.000 0.152 0.000 1.154 47 F HN 0.173 nan 8.300 nan 0.000 0.453 48 F N 6.331 125.694 119.950 -0.978 0.000 2.467 48 F HA 0.554 5.081 4.527 -0.000 0.000 0.336 48 F C -1.291 173.891 175.800 -1.030 0.000 1.123 48 F CA -0.718 56.807 58.000 -0.792 0.000 0.964 48 F CB 1.004 39.672 39.000 -0.553 0.000 1.136 48 F HN 0.419 nan 8.300 nan 0.000 0.447 49 K N 4.952 124.630 120.400 -1.203 0.000 2.394 49 K HA 0.303 4.623 4.320 -0.000 0.000 0.260 49 K C -1.064 175.013 176.600 -0.871 0.000 0.967 49 K CA -0.590 55.269 56.287 -0.714 0.000 0.855 49 K CB 0.764 33.132 32.500 -0.220 0.000 1.101 49 K HN 0.648 nan 8.250 nan 0.000 0.433 50 N N 2.810 121.227 118.700 -0.471 0.000 2.483 50 N HA 0.059 4.799 4.740 -0.000 0.000 0.264 50 N C -1.415 173.991 175.510 -0.174 0.000 1.197 50 N CA 0.625 53.539 53.050 -0.227 0.000 0.927 50 N CB 0.548 39.095 38.487 0.100 0.000 1.065 50 N HN 0.548 nan 8.380 nan 0.000 0.461 51 D N 2.615 122.928 120.400 -0.146 0.000 2.365 51 D HA 0.064 4.704 4.640 -0.000 0.000 0.235 51 D C 0.308 176.592 176.300 -0.027 0.000 1.368 51 D CA -0.376 53.571 54.000 -0.088 0.000 1.001 51 D CB 0.811 41.535 40.800 -0.127 0.000 1.364 51 D HN 0.617 nan 8.370 nan 0.000 0.577 52 K N 1.404 121.809 120.400 0.007 0.000 2.160 52 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 52 K C 1.407 178.022 176.600 0.024 0.000 1.047 52 K CA 1.819 58.126 56.287 0.032 0.000 0.930 52 K CB 0.146 32.664 32.500 0.031 0.000 0.720 52 K HN 0.321 nan 8.250 nan 0.000 0.450 53 S N -0.236 115.468 115.700 0.006 0.000 2.555 53 S HA 0.026 4.496 4.470 -0.000 0.000 0.230 53 S C 0.218 174.820 174.600 0.004 0.000 0.978 53 S CA 0.126 58.329 58.200 0.005 0.000 0.934 53 S CB 0.019 63.217 63.200 -0.004 0.000 0.766 53 S HN 0.184 nan 8.310 nan 0.000 0.533 54 K N 0.490 120.890 120.400 -0.001 0.000 2.395 54 K HA 0.441 4.761 4.320 -0.000 0.000 0.247 54 K C -0.360 176.260 176.600 0.032 0.000 0.973 54 K CA -0.633 55.652 56.287 -0.002 0.000 0.828 54 K CB 1.628 34.103 32.500 -0.043 0.000 1.272 54 K HN 0.014 nan 8.250 nan 0.000 0.439 55 T N -0.038 114.545 114.554 0.047 0.000 2.855 55 T HA -0.067 4.283 4.350 -0.000 0.000 0.314 55 T C 0.832 175.622 174.700 0.149 0.000 1.077 55 T CA 0.268 62.431 62.100 0.105 0.000 1.095 55 T CB 0.234 69.159 68.868 0.095 0.000 0.987 55 T HN 0.617 nan 8.240 nan 0.000 0.546 56 W N 2.366 123.701 121.300 0.058 0.000 2.318 56 W HA -0.183 4.476 4.660 -0.000 0.000 0.313 56 W C 2.620 179.220 176.519 0.135 0.000 1.221 56 W CA 1.815 59.238 57.345 0.131 0.000 1.266 56 W CB -0.316 29.150 29.460 0.011 0.000 1.150 56 W HN 0.864 nan 8.180 nan 0.000 0.496 57 Q N -0.184 119.743 119.800 0.211 0.000 2.170 57 Q HA -0.197 4.143 4.340 -0.000 0.000 0.203 57 Q C 2.238 178.171 176.000 -0.110 0.000 0.976 57 Q CA 1.837 57.643 55.803 0.005 0.000 0.858 57 Q CB -0.456 28.363 28.738 0.134 0.000 0.907 57 Q HN 0.335 nan 8.270 nan 0.000 0.433 58 A N 0.718 123.497 122.820 -0.068 0.000 2.015 58 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 58 A C 1.527 179.004 177.584 -0.180 0.000 1.163 58 A CA 1.279 53.264 52.037 -0.086 0.000 0.646 58 A CB -0.247 18.723 19.000 -0.050 0.000 0.806 58 A HN 0.398 nan 8.150 nan 0.000 0.448 59 N N -0.757 117.752 118.700 -0.319 0.000 2.398 59 N HA 0.067 4.806 4.740 -0.000 0.000 0.188 59 N C -0.154 174.985 175.510 -0.617 0.000 1.122 59 N CA 0.149 52.858 53.050 -0.570 0.000 0.866 59 N CB 0.107 38.009 38.487 -0.976 0.000 0.970 59 N HN 0.427 nan 8.380 nan 0.000 0.462 60 L N 1.937 122.919 121.223 -0.401 0.000 2.257 60 L HA 0.358 4.698 4.340 -0.000 0.000 0.290 60 L C -0.547 176.337 176.870 0.023 0.000 1.044 60 L CA -0.160 54.542 54.840 -0.229 0.000 0.810 60 L CB 0.511 42.296 42.059 -0.456 0.000 1.193 60 L HN -0.170 nan 8.230 nan 0.000 0.425 61 R N 4.244 124.840 120.500 0.159 0.000 2.673 61 R HA 0.467 4.807 4.340 -0.000 0.000 0.281 61 R C -1.276 175.149 176.300 0.209 0.000 0.991 61 R CA -1.078 55.141 56.100 0.197 0.000 0.896 61 R CB 1.930 32.284 30.300 0.089 0.000 1.201 61 R HN 0.643 nan 8.270 nan 0.000 0.457 62 L N 2.160 123.315 121.223 -0.114 0.000 2.439 62 L HA 0.258 4.598 4.340 -0.000 0.000 0.269 62 L C 0.721 177.461 176.870 -0.217 0.000 1.179 62 L CA 0.597 55.096 54.840 -0.569 0.000 0.828 62 L CB 0.445 41.965 42.059 -0.898 0.000 1.106 62 L HN 0.724 nan 8.230 nan 0.000 0.467 63 I N 1.204 121.669 120.570 -0.175 0.000 3.098 63 I HA 0.197 4.367 4.170 -0.000 0.000 0.241 63 I C 0.419 176.506 176.117 -0.050 0.000 1.081 63 I CA 0.860 62.142 61.300 -0.030 0.000 1.487 63 I CB 0.160 38.201 38.000 0.070 0.000 1.366 63 I HN 0.834 nan 8.210 nan 0.000 0.463 64 S N -0.661 115.014 115.700 -0.042 0.000 2.643 64 S HA 0.472 4.942 4.470 -0.000 0.000 0.266 64 S C -1.305 173.333 174.600 0.063 0.000 1.130 64 S CA -1.114 57.089 58.200 0.005 0.000 0.817 64 S CB 1.907 65.155 63.200 0.080 0.000 1.107 64 S HN 0.037 nan 8.310 nan 0.000 0.471 65 K N 0.037 120.487 120.400 0.084 0.000 2.306 65 K HA 0.892 5.212 4.320 -0.000 0.000 0.236 65 K C -1.363 175.370 176.600 0.223 0.000 1.013 65 K CA -0.781 55.548 56.287 0.070 0.000 0.857 65 K CB 1.503 33.985 32.500 -0.029 0.000 1.214 65 K HN 0.734 nan 8.250 nan 0.000 0.449 66 F N -0.975 119.059 119.950 0.141 0.000 2.719 66 F HA 0.362 4.889 4.527 -0.000 0.000 0.309 66 F C -1.258 174.651 175.800 0.182 0.000 1.138 66 F CA -1.133 56.956 58.000 0.148 0.000 0.943 66 F CB 1.219 40.318 39.000 0.166 0.000 1.304 66 F HN 0.531 nan 8.300 nan 0.000 0.445 67 D N -0.585 120.008 120.400 0.321 0.000 2.651 67 D HA 0.257 4.897 4.640 -0.000 0.000 0.280 67 D C -0.430 176.031 176.300 0.269 0.000 1.496 67 D CA 0.293 54.431 54.000 0.230 0.000 0.792 67 D CB 0.199 41.054 40.800 0.091 0.000 1.144 67 D HN 0.880 nan 8.370 nan 0.000 0.470 68 T N -3.913 110.856 114.554 0.358 0.000 2.883 68 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 68 T C 0.995 175.861 174.700 0.275 0.000 1.158 68 T CA -0.532 61.727 62.100 0.265 0.000 1.007 68 T CB 1.562 70.554 68.868 0.207 0.000 1.186 68 T HN -0.248 nan 8.240 nan 0.000 0.499 69 V N 1.288 121.339 119.914 0.229 0.000 2.295 69 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 69 V C 2.646 178.916 176.094 0.294 0.000 1.049 69 V CA 2.214 64.642 62.300 0.213 0.000 1.024 69 V CB -1.031 30.922 31.823 0.216 0.000 0.648 69 V HN 0.942 nan 8.190 nan 0.000 0.447 70 E N 0.244 120.615 120.200 0.285 0.000 2.077 70 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 70 E C 1.972 178.689 176.600 0.194 0.000 0.989 70 E CA 1.472 58.032 56.400 0.267 0.000 0.800 70 E CB -0.336 29.492 29.700 0.214 0.000 0.746 70 E HN 0.577 nan 8.360 nan 0.000 0.452 71 D N -0.486 120.011 120.400 0.162 0.000 2.224 71 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 71 D C 1.624 177.852 176.300 -0.120 0.000 0.965 71 D CA 0.436 54.497 54.000 0.102 0.000 0.852 71 D CB -0.142 40.783 40.800 0.208 0.000 0.947 71 D HN 0.144 nan 8.370 nan 0.000 0.494 72 F N 0.270 119.972 119.950 -0.414 0.000 2.060 72 F HA -0.147 4.380 4.527 -0.000 0.000 0.295 72 F C 1.961 177.418 175.800 -0.573 0.000 1.120 72 F CA 1.390 58.780 58.000 -1.017 0.000 1.205 72 F CB -0.765 37.632 39.000 -1.006 0.000 0.986 72 F HN -0.088 nan 8.300 nan 0.000 0.470 73 W N 0.573 121.630 121.300 -0.405 0.000 2.363 73 W HA -0.105 4.555 4.660 -0.000 0.000 0.296 73 W C 2.635 179.015 176.519 -0.231 0.000 1.212 73 W CA 1.377 58.506 57.345 -0.361 0.000 1.260 73 W CB -0.855 28.560 29.460 -0.075 0.000 1.131 73 W HN 0.166 nan 8.180 nan 0.000 0.530 74 A N 0.041 122.898 122.820 0.062 0.000 1.940 74 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 74 A C 1.887 179.521 177.584 0.083 0.000 1.176 74 A CA 1.766 53.844 52.037 0.070 0.000 0.631 74 A CB -0.867 18.168 19.000 0.057 0.000 0.814 74 A HN 0.298 nan 8.150 nan 0.000 0.446 75 L N -1.957 119.222 121.223 -0.073 0.000 2.007 75 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 75 L C 2.293 179.021 176.870 -0.238 0.000 1.073 75 L CA 2.315 57.113 54.840 -0.071 0.000 0.744 75 L CB -1.098 40.840 42.059 -0.203 0.000 0.898 75 L HN 0.469 nan 8.230 nan 0.000 0.435 76 Y N 0.883 120.848 120.300 -0.559 0.000 2.151 76 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 76 Y C 2.283 178.066 175.900 -0.196 0.000 1.166 76 Y CA 2.410 60.215 58.100 -0.492 0.000 1.163 76 Y CB -0.570 37.381 38.460 -0.849 0.000 0.974 76 Y HN 0.451 nan 8.280 nan 0.000 0.511 77 N N -1.382 117.312 118.700 -0.011 0.000 2.381 77 N HA -0.194 4.545 4.740 -0.000 0.000 0.182 77 N C 1.375 176.864 175.510 -0.034 0.000 1.025 77 N CA 0.947 54.006 53.050 0.015 0.000 0.888 77 N CB -0.255 38.309 38.487 0.128 0.000 0.965 77 N HN 0.601 nan 8.380 nan 0.000 0.438 78 H N 0.382 119.385 119.070 -0.110 0.000 2.586 78 H HA 0.180 4.736 4.556 -0.000 0.000 0.273 78 H C 0.371 175.641 175.328 -0.098 0.000 0.997 78 H CA -0.311 55.685 56.048 -0.087 0.000 1.177 78 H CB -0.026 29.701 29.762 -0.059 0.000 1.471 78 H HN 0.184 nan 8.280 nan 0.000 0.538 79 I N -0.761 119.506 120.570 -0.504 0.000 2.607 79 I HA 0.364 4.534 4.170 -0.000 0.000 0.305 79 I C -0.309 175.692 176.117 -0.193 0.000 0.995 79 I CA -1.403 59.671 61.300 -0.377 0.000 1.148 79 I CB 1.991 39.755 38.000 -0.393 0.000 1.323 79 I HN -0.134 nan 8.210 nan 0.000 0.461 80 Q N 3.708 123.476 119.800 -0.053 0.000 2.395 80 Q HA 0.306 4.646 4.340 -0.000 0.000 0.271 80 Q C -0.775 175.277 176.000 0.086 0.000 1.026 80 Q CA -0.265 55.538 55.803 0.001 0.000 0.900 80 Q CB 0.981 29.721 28.738 0.003 0.000 1.266 80 Q HN 0.530 nan 8.270 nan 0.000 0.430 81 L N 1.251 122.506 121.223 0.052 0.000 2.461 81 L HA -0.042 4.298 4.340 -0.000 0.000 0.272 81 L C 1.424 178.402 176.870 0.180 0.000 1.197 81 L CA -0.049 54.865 54.840 0.124 0.000 0.836 81 L CB 0.640 42.759 42.059 0.100 0.000 1.105 81 L HN 0.795 nan 8.230 nan 0.000 0.477 82 S N 0.420 116.266 115.700 0.244 0.000 2.374 82 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 82 S C 1.949 176.577 174.600 0.048 0.000 1.037 82 S CA 1.753 60.022 58.200 0.115 0.000 1.024 82 S CB -0.253 62.968 63.200 0.035 0.000 0.861 82 S HN 0.913 nan 8.310 nan 0.000 0.456 83 S N 2.037 117.781 115.700 0.074 0.000 2.465 83 S HA -0.036 4.434 4.470 -0.000 0.000 0.241 83 S C 1.299 175.917 174.600 0.030 0.000 1.000 83 S CA 0.877 59.106 58.200 0.047 0.000 0.964 83 S CB -0.320 62.913 63.200 0.055 0.000 0.763 83 S HN 0.428 nan 8.310 nan 0.000 0.512 84 N N 0.814 119.532 118.700 0.031 0.000 2.299 84 N HA 0.319 5.059 4.740 -0.000 0.000 0.187 84 N C 0.171 175.682 175.510 0.002 0.000 1.099 84 N CA 0.053 53.112 53.050 0.016 0.000 0.867 84 N CB 0.000 38.497 38.487 0.015 0.000 0.974 84 N HN 0.453 nan 8.380 nan 0.000 0.477 85 L N 0.950 122.168 121.223 -0.009 0.000 2.464 85 L HA 0.232 4.572 4.340 -0.000 0.000 0.264 85 L C 0.869 177.741 176.870 0.003 0.000 1.199 85 L CA -0.209 54.624 54.840 -0.013 0.000 0.818 85 L CB 0.469 42.495 42.059 -0.055 0.000 1.102 85 L HN -0.119 nan 8.230 nan 0.000 0.473 86 M N 1.934 121.548 119.600 0.023 0.000 2.238 86 M HA 0.200 4.680 4.480 -0.000 0.000 0.347 86 M C -2.120 174.187 176.300 0.012 0.000 1.173 86 M CA -1.486 53.825 55.300 0.019 0.000 1.147 86 M CB 0.319 32.935 32.600 0.027 0.000 1.547 86 M HN 0.227 nan 8.290 nan 0.000 0.455 87 P HA 0.022 nan 4.420 nan 0.000 0.264 87 P C 0.609 177.923 177.300 0.023 0.000 1.183 87 P CA 0.948 64.056 63.100 0.014 0.000 0.763 87 P CB 0.501 32.212 31.700 0.018 0.000 0.807 88 G N 0.958 109.776 108.800 0.030 0.000 2.213 88 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 88 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 88 G C 0.211 175.174 174.900 0.105 0.000 0.992 88 G CA -0.251 44.892 45.100 0.073 0.000 0.632 88 G HN 0.647 nan 8.290 nan 0.000 0.511 89 C N 1.826 121.126 119.300 -0.000 0.000 2.398 89 C HA 0.788 5.248 4.460 -0.000 0.000 0.364 89 C C -0.093 174.797 174.990 -0.167 0.000 1.219 89 C CA -0.635 58.305 59.018 -0.129 0.000 2.312 89 C CB 1.154 28.767 27.740 -0.212 0.000 2.428 89 C HN 0.502 nan 8.230 nan 0.000 0.564 90 D N -0.678 119.563 120.400 -0.265 0.000 2.523 90 D HA 0.435 5.075 4.640 -0.000 0.000 0.236 90 D C -1.311 174.894 176.300 -0.158 0.000 1.094 90 D CA -0.181 53.702 54.000 -0.195 0.000 0.942 90 D CB 1.269 41.995 40.800 -0.123 0.000 1.447 90 D HN 0.578 nan 8.370 nan 0.000 0.479 91 Y N -0.154 120.098 120.300 -0.079 0.000 2.446 91 Y HA 0.457 5.007 4.550 -0.000 0.000 0.345 91 Y C -0.264 175.734 175.900 0.162 0.000 0.984 91 Y CA -0.619 57.537 58.100 0.093 0.000 1.058 91 Y CB 2.225 40.676 38.460 -0.015 0.000 1.220 91 Y HN 0.151 nan 8.280 nan 0.000 0.455 92 S N 3.714 119.763 115.700 0.581 0.000 2.619 92 S HA 0.408 4.878 4.470 -0.000 0.000 0.280 92 S C -1.765 173.292 174.600 0.763 0.000 1.150 92 S CA -0.594 57.964 58.200 0.597 0.000 0.978 92 S CB 1.794 65.169 63.200 0.292 0.000 1.041 92 S HN 0.487 nan 8.310 nan 0.000 0.485 93 L N 3.969 125.624 121.223 0.720 0.000 2.316 93 L HA 0.749 5.089 4.340 -0.000 0.000 0.280 93 L C -1.889 175.315 176.870 0.556 0.000 1.006 93 L CA -0.105 55.090 54.840 0.593 0.000 0.836 93 L CB 0.198 42.435 42.059 0.297 0.000 1.221 93 L HN 0.566 nan 8.230 nan 0.000 0.418 94 F N 3.013 123.249 119.950 0.476 0.000 2.577 94 F HA 0.510 5.037 4.527 -0.000 0.000 0.318 94 F C 0.240 176.217 175.800 0.295 0.000 1.065 94 F CA -0.942 57.282 58.000 0.374 0.000 0.929 94 F CB 1.744 40.834 39.000 0.150 0.000 1.237 94 F HN 0.251 nan 8.300 nan 0.000 0.468 95 K N 1.157 121.605 120.400 0.079 0.000 2.485 95 K HA -0.029 4.291 4.320 -0.000 0.000 0.277 95 K C -0.581 175.951 176.600 -0.113 0.000 0.990 95 K CA 0.035 56.046 56.287 -0.459 0.000 0.994 95 K CB 0.273 32.413 32.500 -0.601 0.000 0.906 95 K HN 0.558 nan 8.250 nan 0.000 0.488 96 D N 0.877 121.153 120.400 -0.207 0.000 2.586 96 D HA -0.018 4.621 4.640 -0.000 0.000 0.234 96 D C 1.062 177.357 176.300 -0.008 0.000 1.132 96 D CA 2.010 55.976 54.000 -0.058 0.000 0.860 96 D CB 0.202 40.928 40.800 -0.124 0.000 1.159 96 D HN 0.687 nan 8.370 nan 0.000 0.490 97 G N 2.865 111.714 108.800 0.082 0.000 2.232 97 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 97 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 97 G C 0.175 175.135 174.900 0.101 0.000 0.996 97 G CA 0.089 45.235 45.100 0.077 0.000 0.626 97 G HN 0.517 nan 8.290 nan 0.000 0.509 98 I N 2.521 123.173 120.570 0.135 0.000 2.328 98 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 98 I C 0.297 176.432 176.117 0.030 0.000 1.012 98 I CA -0.840 60.540 61.300 0.133 0.000 1.195 98 I CB 1.481 39.626 38.000 0.240 0.000 1.350 98 I HN 0.136 nan 8.210 nan 0.000 0.464 99 E N 7.925 128.049 120.200 -0.126 0.000 2.373 99 E HA 0.136 4.486 4.350 -0.000 0.000 0.267 99 E C -1.893 174.216 176.600 -0.819 0.000 1.032 99 E CA -1.528 54.573 56.400 -0.499 0.000 0.889 99 E CB 0.492 29.980 29.700 -0.354 0.000 0.984 99 E HN 0.333 nan 8.360 nan 0.000 0.425 100 P HA -0.030 nan 4.420 nan 0.000 0.232 100 P C -0.769 175.983 177.300 -0.914 0.000 1.738 100 P CA 0.533 62.552 63.100 -1.802 0.000 0.948 100 P CB -0.513 30.133 31.700 -1.758 0.000 1.943 101 M N -3.171 116.139 119.600 -0.483 0.000 2.531 101 M HA 0.436 4.916 4.480 -0.000 0.000 0.286 101 M C 0.267 176.563 176.300 -0.007 0.000 1.232 101 M CA -1.021 54.127 55.300 -0.253 0.000 0.877 101 M CB 1.242 33.744 32.600 -0.162 0.000 1.726 101 M HN -0.286 nan 8.290 nan 0.000 0.463 102 W N 0.856 122.080 121.300 -0.126 0.000 2.321 102 W HA -0.115 4.545 4.660 -0.000 0.000 0.306 102 W C 1.453 177.904 176.519 -0.113 0.000 1.217 102 W CA 1.887 59.076 57.345 -0.259 0.000 1.257 102 W CB -1.186 28.078 29.460 -0.326 0.000 1.145 102 W HN 0.840 nan 8.180 nan 0.000 0.509 103 E N 0.113 120.402 120.200 0.149 0.000 2.267 103 E HA -0.168 4.181 4.350 -0.000 0.000 0.197 103 E C 0.452 177.097 176.600 0.074 0.000 0.998 103 E CA 0.908 57.365 56.400 0.095 0.000 0.830 103 E CB -0.440 29.300 29.700 0.066 0.000 0.751 103 E HN 0.151 nan 8.360 nan 0.000 0.491 104 D N 0.257 120.697 120.400 0.067 0.000 2.449 104 D HA -0.106 4.534 4.640 -0.000 0.000 0.236 104 D C 1.149 177.503 176.300 0.089 0.000 1.149 104 D CA 0.273 54.311 54.000 0.064 0.000 0.878 104 D CB 0.638 41.471 40.800 0.056 0.000 1.198 104 D HN 0.081 nan 8.370 nan 0.000 0.446 105 E N 1.784 122.029 120.200 0.075 0.000 2.118 105 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 105 E C 0.858 177.516 176.600 0.096 0.000 0.992 105 E CA 1.039 57.483 56.400 0.074 0.000 0.804 105 E CB 0.208 29.944 29.700 0.060 0.000 0.741 105 E HN 0.363 nan 8.360 nan 0.000 0.458 106 K N -0.130 120.342 120.400 0.120 0.000 2.487 106 K HA 0.047 4.366 4.320 -0.000 0.000 0.192 106 K C 0.901 177.633 176.600 0.221 0.000 1.027 106 K CA 0.231 56.610 56.287 0.154 0.000 1.054 106 K CB 0.281 32.876 32.500 0.159 0.000 0.824 106 K HN 0.197 nan 8.250 nan 0.000 0.510 107 N N 0.604 119.446 118.700 0.236 0.000 2.445 107 N HA -0.068 4.672 4.740 -0.000 0.000 0.204 107 N C 1.568 177.236 175.510 0.264 0.000 1.098 107 N CA 0.206 53.450 53.050 0.324 0.000 0.859 107 N CB 0.143 38.869 38.487 0.399 0.000 1.249 107 N HN 0.126 nan 8.380 nan 0.000 0.462 108 K N 2.241 122.741 120.400 0.166 0.000 2.127 108 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 108 K C 1.036 177.683 176.600 0.078 0.000 1.047 108 K CA 1.360 57.712 56.287 0.109 0.000 0.927 108 K CB -0.217 32.326 32.500 0.072 0.000 0.716 108 K HN 0.141 nan 8.250 nan 0.000 0.450 109 R N 0.605 121.155 120.500 0.084 0.000 2.359 109 R HA 0.160 4.500 4.340 -0.000 0.000 0.231 109 R C 1.129 177.454 176.300 0.042 0.000 0.913 109 R CA 0.165 56.291 56.100 0.044 0.000 1.075 109 R CB 0.696 31.022 30.300 0.042 0.000 1.087 109 R HN 0.356 nan 8.270 nan 0.000 0.515 110 G N -0.545 108.304 108.800 0.082 0.000 2.782 110 G HA2 0.623 4.583 3.960 -0.000 0.000 0.201 110 G HA3 0.623 4.583 3.960 -0.000 0.000 0.201 110 G C -0.209 174.476 174.900 -0.358 0.000 1.374 110 G CA 0.000 45.112 45.100 0.020 0.000 1.039 110 G HN 0.247 nan 8.290 nan 0.000 0.576 111 G N -1.525 106.913 108.800 -0.604 0.000 2.634 111 G HA2 0.635 4.595 3.960 -0.000 0.000 0.309 111 G HA3 0.635 4.595 3.960 -0.000 0.000 0.309 111 G C -1.457 172.716 174.900 -1.213 0.000 1.299 111 G CA -0.624 43.623 45.100 -1.422 0.000 0.798 111 G HN 0.966 nan 8.290 nan 0.000 0.490 112 R N -1.688 118.002 120.500 -1.349 0.000 2.668 112 R HA 0.542 4.882 4.340 -0.000 0.000 0.272 112 R C -1.978 174.072 176.300 -0.417 0.000 1.019 112 R CA -1.037 54.714 56.100 -0.581 0.000 0.894 112 R CB 1.628 31.694 30.300 -0.390 0.000 1.228 112 R HN 0.464 nan 8.270 nan 0.000 0.460 113 W N 3.064 124.450 121.300 0.143 0.000 2.332 113 W HA 0.355 5.015 4.660 -0.000 0.000 0.306 113 W C -0.511 176.146 176.519 0.229 0.000 1.149 113 W CA -0.711 56.783 57.345 0.248 0.000 1.271 113 W CB 1.439 31.080 29.460 0.302 0.000 1.243 113 W HN 0.357 nan 8.180 nan 0.000 0.459 114 L N 6.218 127.676 121.223 0.393 0.000 2.289 114 L HA 0.491 4.831 4.340 -0.000 0.000 0.285 114 L C -0.595 176.465 176.870 0.317 0.000 1.049 114 L CA -0.420 54.609 54.840 0.314 0.000 0.804 114 L CB 0.408 42.575 42.059 0.180 0.000 1.195 114 L HN 0.197 nan 8.230 nan 0.000 0.428 115 I N 4.453 125.210 120.570 0.312 0.000 2.328 115 I HA 0.258 4.427 4.170 -0.000 0.000 0.287 115 I C 0.065 176.318 176.117 0.227 0.000 1.012 115 I CA -0.319 61.131 61.300 0.249 0.000 1.195 115 I CB 1.086 39.238 38.000 0.254 0.000 1.350 115 I HN 0.652 nan 8.210 nan 0.000 0.464 116 T N 5.834 120.499 114.554 0.184 0.000 2.743 116 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 116 T C -0.181 174.611 174.700 0.154 0.000 0.972 116 T CA -0.653 61.541 62.100 0.156 0.000 0.967 116 T CB 0.975 69.916 68.868 0.121 0.000 0.926 116 T HN 0.297 nan 8.240 nan 0.000 0.459 117 L N 3.554 124.868 121.223 0.152 0.000 2.344 117 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 117 L C 0.540 177.464 176.870 0.090 0.000 1.035 117 L CA -1.274 53.646 54.840 0.134 0.000 0.807 117 L CB 1.091 43.235 42.059 0.141 0.000 1.237 117 L HN 0.774 nan 8.230 nan 0.000 0.442 118 N N 0.160 118.902 118.700 0.071 0.000 2.458 118 N HA 0.212 4.952 4.740 -0.000 0.000 0.271 118 N C 0.189 175.723 175.510 0.039 0.000 1.210 118 N CA -0.782 52.299 53.050 0.051 0.000 0.978 118 N CB 0.737 39.250 38.487 0.044 0.000 1.206 118 N HN 0.386 nan 8.380 nan 0.000 0.536 119 K N -0.609 119.810 120.400 0.032 0.000 2.211 119 K HA -0.199 4.121 4.320 -0.000 0.000 0.204 119 K C 1.265 177.876 176.600 0.018 0.000 1.047 119 K CA 1.558 57.860 56.287 0.025 0.000 0.935 119 K CB -0.119 32.395 32.500 0.023 0.000 0.728 119 K HN 0.520 nan 8.250 nan 0.000 0.452 120 Q N 0.570 120.379 119.800 0.015 0.000 2.172 120 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 120 Q C 1.586 177.583 176.000 -0.006 0.000 0.964 120 Q CA 1.059 56.865 55.803 0.006 0.000 0.855 120 Q CB 0.103 28.845 28.738 0.007 0.000 0.918 120 Q HN 0.311 nan 8.270 nan 0.000 0.444 121 Q N -0.200 119.596 119.800 -0.006 0.000 2.437 121 Q HA -0.119 4.221 4.340 -0.000 0.000 0.210 121 Q C 1.745 177.721 176.000 -0.039 0.000 0.972 121 Q CA 0.596 56.376 55.803 -0.039 0.000 0.903 121 Q CB 0.019 28.742 28.738 -0.024 0.000 0.967 121 Q HN 0.136 nan 8.270 nan 0.000 0.486 122 R N 1.585 122.082 120.500 -0.005 0.000 2.083 122 R HA -0.182 4.157 4.340 -0.000 0.000 0.237 122 R C 2.032 178.332 176.300 -0.001 0.000 1.137 122 R CA 1.948 58.052 56.100 0.008 0.000 0.951 122 R CB -0.206 30.104 30.300 0.016 0.000 0.851 122 R HN 0.169 nan 8.270 nan 0.000 0.434 123 R N -0.241 120.255 120.500 -0.008 0.000 2.075 123 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 123 R C 2.043 178.327 176.300 -0.026 0.000 1.114 123 R CA 1.703 57.798 56.100 -0.007 0.000 0.972 123 R CB -0.286 30.012 30.300 -0.003 0.000 0.869 123 R HN 0.437 nan 8.270 nan 0.000 0.437 124 S N -0.359 115.310 115.700 -0.053 0.000 2.388 124 S HA -0.003 4.466 4.470 -0.000 0.000 0.223 124 S C 0.944 175.439 174.600 -0.175 0.000 1.034 124 S CA 0.932 59.081 58.200 -0.085 0.000 0.963 124 S CB 0.237 63.391 63.200 -0.077 0.000 0.827 124 S HN 0.390 nan 8.310 nan 0.000 0.481 125 D N 0.157 120.387 120.400 -0.283 0.000 2.473 125 D HA 0.242 4.882 4.640 -0.000 0.000 0.242 125 D C 1.638 177.651 176.300 -0.477 0.000 1.106 125 D CA -0.009 53.610 54.000 -0.635 0.000 0.854 125 D CB -0.316 39.713 40.800 -1.285 0.000 1.192 125 D HN 0.267 nan 8.370 nan 0.000 0.503 126 L N 2.111 123.238 121.223 -0.160 0.000 1.978 126 L HA -0.218 4.122 4.340 -0.000 0.000 0.218 126 L C 1.385 178.378 176.870 0.205 0.000 1.075 126 L CA 2.122 57.000 54.840 0.064 0.000 0.767 126 L CB -0.459 41.646 42.059 0.077 0.000 0.890 126 L HN -0.167 nan 8.230 nan 0.000 0.434 127 D N -0.689 119.813 120.400 0.169 0.000 2.117 127 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 127 D C 2.263 178.751 176.300 0.313 0.000 0.987 127 D CA 1.692 55.859 54.000 0.278 0.000 0.829 127 D CB -0.256 40.671 40.800 0.211 0.000 0.961 127 D HN 0.589 nan 8.370 nan 0.000 0.460 128 R N 0.079 120.699 120.500 0.199 0.000 2.115 128 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 128 R C 2.316 178.839 176.300 0.372 0.000 1.100 128 R CA 0.705 56.940 56.100 0.225 0.000 0.980 128 R CB -0.956 29.425 30.300 0.135 0.000 0.875 128 R HN 0.210 nan 8.270 nan 0.000 0.445 129 F N 0.340 120.401 119.950 0.186 0.000 2.146 129 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 129 F C 2.441 178.413 175.800 0.286 0.000 1.096 129 F CA 0.375 58.488 58.000 0.187 0.000 1.275 129 F CB -0.213 38.900 39.000 0.187 0.000 1.008 129 F HN 0.147 nan 8.300 nan 0.000 0.480 130 W N 1.101 122.617 121.300 0.359 0.000 2.379 130 W HA -0.243 4.416 4.660 -0.000 0.000 0.307 130 W C 2.163 178.812 176.519 0.216 0.000 1.200 130 W CA 0.862 58.381 57.345 0.290 0.000 1.297 130 W CB -0.367 29.272 29.460 0.298 0.000 1.140 130 W HN 0.037 nan 8.180 nan 0.000 0.507 131 L N 1.933 123.248 121.223 0.153 0.000 2.083 131 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 131 L C 2.308 179.082 176.870 -0.160 0.000 1.083 131 L CA 2.671 57.455 54.840 -0.094 0.000 0.752 131 L CB -1.265 40.809 42.059 0.025 0.000 0.899 131 L HN -0.046 nan 8.230 nan 0.000 0.433 132 E N -1.047 119.146 120.200 -0.011 0.000 2.150 132 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 132 E C 1.960 178.509 176.600 -0.085 0.000 0.985 132 E CA 1.797 58.175 56.400 -0.036 0.000 0.814 132 E CB -0.325 29.401 29.700 0.043 0.000 0.752 132 E HN 0.528 nan 8.360 nan 0.000 0.466 133 T N 0.792 115.315 114.554 -0.052 0.000 2.737 133 T HA -0.086 4.263 4.350 -0.000 0.000 0.265 133 T C 1.823 176.293 174.700 -0.384 0.000 1.038 133 T CA 1.318 63.381 62.100 -0.061 0.000 1.144 133 T CB -0.272 68.607 68.868 0.018 0.000 0.866 133 T HN 0.128 nan 8.240 nan 0.000 0.434 134 L N 0.526 121.374 121.223 -0.625 0.000 2.042 134 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 134 L C 2.498 178.945 176.870 -0.705 0.000 1.076 134 L CA 1.223 55.636 54.840 -0.712 0.000 0.749 134 L CB -0.641 41.018 42.059 -0.667 0.000 0.893 134 L HN 0.258 nan 8.230 nan 0.000 0.432 135 L N -1.420 119.455 121.223 -0.580 0.000 2.093 135 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 135 L C 2.692 179.298 176.870 -0.441 0.000 1.085 135 L CA 0.881 55.399 54.840 -0.537 0.000 0.755 135 L CB -0.639 41.209 42.059 -0.353 0.000 0.904 135 L HN 0.414 nan 8.230 nan 0.000 0.435 136 C N -0.207 118.872 119.300 -0.368 0.000 2.440 136 C HA -0.122 4.338 4.460 -0.000 0.000 0.278 136 C C 2.751 177.496 174.990 -0.408 0.000 1.295 136 C CA 0.438 59.219 59.018 -0.395 0.000 1.738 136 C CB -0.669 26.894 27.740 -0.295 0.000 1.987 136 C HN 0.409 nan 8.230 nan 0.000 0.492 137 L N 1.200 122.172 121.223 -0.419 0.000 1.973 137 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 137 L C 2.477 178.953 176.870 -0.656 0.000 1.073 137 L CA 1.972 56.500 54.840 -0.520 0.000 0.746 137 L CB -0.741 40.778 42.059 -0.899 0.000 0.891 137 L HN 0.419 nan 8.230 nan 0.000 0.433 138 I N -2.556 117.468 120.570 -0.910 0.000 2.614 138 I HA -0.035 4.135 4.170 -0.000 0.000 0.258 138 I C 1.914 177.869 176.117 -0.269 0.000 1.189 138 I CA 1.437 62.335 61.300 -0.670 0.000 1.462 138 I CB -0.725 36.807 38.000 -0.780 0.000 1.092 138 I HN 0.138 nan 8.210 nan 0.000 0.442 139 G N 0.310 108.927 108.800 -0.305 0.000 3.042 139 G HA2 0.076 4.036 3.960 -0.000 0.000 0.212 139 G HA3 0.076 4.036 3.960 -0.000 0.000 0.212 139 G C 0.359 175.179 174.900 -0.132 0.000 1.166 139 G CA -0.161 44.822 45.100 -0.196 0.000 0.767 139 G HN 0.451 nan 8.290 nan 0.000 0.546 140 E N 0.221 120.367 120.200 -0.090 0.000 2.269 140 E HA -0.182 4.168 4.350 -0.000 0.000 0.223 140 E C 1.222 177.743 176.600 -0.131 0.000 1.244 140 E CA 0.797 57.187 56.400 -0.017 0.000 0.713 140 E CB -2.089 27.640 29.700 0.048 0.000 1.178 140 E HN 0.421 nan 8.360 nan 0.000 0.370 141 S N -1.288 114.201 115.700 -0.352 0.000 2.547 141 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 141 S C 1.079 175.384 174.600 -0.491 0.000 0.980 141 S CA 0.470 58.388 58.200 -0.470 0.000 0.941 141 S CB -0.164 62.661 63.200 -0.625 0.000 0.763 141 S HN 0.351 nan 8.310 nan 0.000 0.532 142 F N 1.662 121.638 119.950 0.043 0.000 2.692 142 F HA 0.150 4.677 4.527 -0.000 0.000 0.303 142 F C 1.050 176.919 175.800 0.114 0.000 1.114 142 F CA -0.621 57.438 58.000 0.098 0.000 1.361 142 F CB -0.376 38.692 39.000 0.113 0.000 1.063 142 F HN -0.060 nan 8.300 nan 0.000 0.550 143 D N 0.902 121.374 120.400 0.120 0.000 4.078 143 D HA -0.361 4.278 4.640 -0.000 0.000 0.196 143 D C 1.103 177.392 176.300 -0.019 0.000 0.717 143 D CA 2.187 56.211 54.000 0.039 0.000 0.950 143 D CB -0.892 39.914 40.800 0.010 0.000 0.423 143 D HN 0.187 nan 8.370 nan 0.000 0.373 144 D N -0.802 119.491 120.400 -0.177 0.000 2.271 144 D HA -0.149 4.491 4.640 -0.000 0.000 0.207 144 D C 1.242 177.234 176.300 -0.514 0.000 0.983 144 D CA 1.111 54.852 54.000 -0.432 0.000 0.878 144 D CB -0.254 40.104 40.800 -0.736 0.000 0.920 144 D HN 0.494 nan 8.370 nan 0.000 0.479 145 Y N -0.596 119.726 120.300 0.037 0.000 2.658 145 Y HA 0.303 4.853 4.550 -0.000 0.000 0.276 145 Y C 1.888 177.838 175.900 0.084 0.000 1.167 145 Y CA -0.332 57.791 58.100 0.038 0.000 1.230 145 Y CB 0.165 38.638 38.460 0.021 0.000 1.144 145 Y HN -0.185 nan 8.280 nan 0.000 0.529 146 S N 0.109 115.922 115.700 0.188 0.000 2.400 146 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 146 S C 1.460 176.147 174.600 0.146 0.000 1.025 146 S CA 1.571 59.892 58.200 0.202 0.000 0.993 146 S CB -0.129 63.161 63.200 0.150 0.000 0.808 146 S HN 0.549 nan 8.310 nan 0.000 0.478 147 D N 1.048 121.505 120.400 0.095 0.000 2.264 147 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 147 D C 0.992 177.342 176.300 0.083 0.000 0.966 147 D CA 0.882 54.922 54.000 0.068 0.000 0.864 147 D CB -0.290 40.534 40.800 0.040 0.000 0.933 147 D HN 0.383 nan 8.370 nan 0.000 0.499 148 D N -0.376 120.088 120.400 0.107 0.000 2.323 148 D HA -0.015 4.625 4.640 -0.000 0.000 0.209 148 D C 0.263 176.620 176.300 0.096 0.000 0.973 148 D CA 0.173 54.231 54.000 0.096 0.000 0.874 148 D CB 0.668 41.522 40.800 0.090 0.000 0.930 148 D HN -0.057 nan 8.370 nan 0.000 0.521 149 V N 0.746 120.720 119.914 0.100 0.000 2.530 149 V HA 0.013 4.133 4.120 -0.000 0.000 0.282 149 V C 0.967 177.136 176.094 0.126 0.000 1.048 149 V CA -0.326 62.033 62.300 0.098 0.000 0.997 149 V CB 1.492 33.401 31.823 0.144 0.000 0.987 149 V HN 0.326 nan 8.190 nan 0.000 0.477 150 C N 2.922 122.293 119.300 0.118 0.000 2.487 150 C HA 0.675 5.135 4.460 -0.000 0.000 0.311 150 C C 1.270 176.168 174.990 -0.153 0.000 1.367 150 C CA 0.513 59.593 59.018 0.104 0.000 1.865 150 C CB -0.328 27.596 27.740 0.307 0.000 2.277 150 C HN 1.132 nan 8.230 nan 0.000 0.521 151 G N -0.474 108.060 108.800 -0.442 0.000 2.336 151 G HA2 0.572 4.532 3.960 -0.000 0.000 0.286 151 G HA3 0.572 4.532 3.960 -0.000 0.000 0.286 151 G C -2.153 172.327 174.900 -0.701 0.000 1.269 151 G CA 0.330 44.955 45.100 -0.793 0.000 0.873 151 G HN 0.782 nan 8.290 nan 0.000 0.494 152 A N -1.545 120.942 122.820 -0.555 0.000 2.587 152 A HA 0.896 5.216 4.320 -0.000 0.000 0.293 152 A C -1.406 176.355 177.584 0.295 0.000 1.087 152 A CA -0.480 51.524 52.037 -0.056 0.000 0.692 152 A CB 1.981 21.017 19.000 0.059 0.000 1.291 152 A HN 1.766 nan 8.150 nan 0.000 0.407 153 V N 0.664 120.798 119.914 0.367 0.000 2.638 153 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 153 V C -0.727 175.494 176.094 0.211 0.000 1.052 153 V CA -0.660 61.821 62.300 0.301 0.000 0.885 153 V CB 1.634 33.522 31.823 0.107 0.000 0.999 153 V HN 1.061 nan 8.190 nan 0.000 0.424 154 V N 4.860 124.659 119.914 -0.191 0.000 2.417 154 V HA 0.580 4.700 4.120 -0.000 0.000 0.291 154 V C -0.420 175.579 176.094 -0.157 0.000 1.024 154 V CA -0.367 61.758 62.300 -0.292 0.000 0.861 154 V CB 1.763 33.026 31.823 -0.933 0.000 0.985 154 V HN 1.017 nan 8.190 nan 0.000 0.436 155 N N 4.854 123.533 118.700 -0.035 0.000 2.444 155 N HA 0.506 5.246 4.740 -0.000 0.000 0.262 155 N C -0.970 174.527 175.510 -0.023 0.000 0.974 155 N CA -0.528 52.505 53.050 -0.028 0.000 0.933 155 N CB 2.015 40.517 38.487 0.025 0.000 1.137 155 N HN 0.501 nan 8.380 nan 0.000 0.498 156 V N 3.602 123.486 119.914 -0.049 0.000 2.368 156 V HA 0.385 4.505 4.120 -0.000 0.000 0.266 156 V C 0.148 176.242 176.094 -0.001 0.000 1.045 156 V CA -0.279 62.005 62.300 -0.027 0.000 0.899 156 V CB -0.163 31.630 31.823 -0.050 0.000 1.006 156 V HN 0.614 nan 8.190 nan 0.000 0.470 157 R N 3.254 123.765 120.500 0.017 0.000 2.673 157 R HA 0.585 4.925 4.340 -0.000 0.000 0.281 157 R C 0.826 177.143 176.300 0.028 0.000 0.991 157 R CA -0.319 55.797 56.100 0.026 0.000 0.896 157 R CB 1.993 32.314 30.300 0.034 0.000 1.201 157 R HN 0.608 nan 8.270 nan 0.000 0.457 158 A N 2.053 124.889 122.820 0.026 0.000 1.972 158 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 158 A C 1.443 179.043 177.584 0.027 0.000 1.169 158 A CA 1.347 53.399 52.037 0.025 0.000 0.635 158 A CB -0.079 18.935 19.000 0.023 0.000 0.810 158 A HN 0.433 nan 8.150 nan 0.000 0.446 159 K N -0.859 119.559 120.400 0.030 0.000 2.418 159 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 159 K C 0.425 177.047 176.600 0.037 0.000 1.035 159 K CA 0.875 57.181 56.287 0.032 0.000 1.003 159 K CB -0.023 32.496 32.500 0.032 0.000 0.793 159 K HN 0.616 nan 8.250 nan 0.000 0.494 160 G N 1.978 110.803 108.800 0.041 0.000 2.196 160 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.215 160 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.215 160 G C -1.347 173.589 174.900 0.061 0.000 1.640 160 G CA -0.939 44.192 45.100 0.051 0.000 0.946 160 G HN -0.110 nan 8.290 nan 0.000 0.710 161 D N 0.780 121.219 120.400 0.065 0.000 2.361 161 D HA 0.459 5.099 4.640 -0.000 0.000 0.239 161 D C 0.421 176.787 176.300 0.110 0.000 1.200 161 D CA 0.498 54.543 54.000 0.074 0.000 0.915 161 D CB 1.375 42.218 40.800 0.072 0.000 1.170 161 D HN 0.385 nan 8.370 nan 0.000 0.444 162 K N 0.185 120.658 120.400 0.121 0.000 2.498 162 K HA 0.542 4.862 4.320 -0.000 0.000 0.254 162 K C -1.172 175.555 176.600 0.212 0.000 0.933 162 K CA -0.595 55.794 56.287 0.170 0.000 0.806 162 K CB 1.805 34.398 32.500 0.155 0.000 1.301 162 K HN 0.187 nan 8.250 nan 0.000 0.432 163 I N 1.518 122.268 120.570 0.301 0.000 2.730 163 I HA 0.750 4.920 4.170 -0.000 0.000 0.298 163 I C -1.116 175.275 176.117 0.456 0.000 1.089 163 I CA -0.512 61.032 61.300 0.406 0.000 1.041 163 I CB 2.290 40.603 38.000 0.522 0.000 1.235 163 I HN 0.676 nan 8.210 nan 0.000 0.423 164 A N 5.456 128.579 122.820 0.505 0.000 2.566 164 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 164 A C -1.368 176.490 177.584 0.456 0.000 1.059 164 A CA -0.418 51.929 52.037 0.516 0.000 0.691 164 A CB 1.168 20.499 19.000 0.553 0.000 1.282 164 A HN 0.584 nan 8.150 nan 0.000 0.401 165 I N 1.803 122.570 120.570 0.327 0.000 2.336 165 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 165 I C -0.989 175.383 176.117 0.424 0.000 0.991 165 I CA -0.308 61.074 61.300 0.136 0.000 1.227 165 I CB 1.126 38.950 38.000 -0.294 0.000 1.366 165 I HN 0.657 nan 8.210 nan 0.000 0.466 166 W N 5.176 126.507 121.300 0.052 0.000 2.417 166 W HA 0.464 5.124 4.660 -0.000 0.000 0.317 166 W C 0.495 177.083 176.519 0.115 0.000 1.121 166 W CA -0.716 56.726 57.345 0.162 0.000 1.208 166 W CB 1.543 31.197 29.460 0.325 0.000 1.253 166 W HN 0.370 nan 8.180 nan 0.000 0.533 167 T N -1.707 113.047 114.554 0.334 0.000 2.924 167 T HA 0.286 4.636 4.350 -0.000 0.000 0.291 167 T C 0.569 175.409 174.700 0.233 0.000 1.045 167 T CA -0.456 61.784 62.100 0.232 0.000 1.015 167 T CB 1.978 70.943 68.868 0.161 0.000 1.103 167 T HN 0.314 nan 8.240 nan 0.000 0.496 168 T N -0.153 114.511 114.554 0.184 0.000 2.951 168 T HA 0.077 4.427 4.350 -0.000 0.000 0.268 168 T C 0.218 174.994 174.700 0.126 0.000 1.073 168 T CA 1.177 63.379 62.100 0.169 0.000 1.134 168 T CB -0.358 68.593 68.868 0.138 0.000 0.884 168 T HN 0.732 nan 8.240 nan 0.000 0.479 169 E N 0.049 120.308 120.200 0.098 0.000 2.283 169 E HA 0.274 4.624 4.350 -0.000 0.000 0.258 169 E C 0.868 177.513 176.600 0.075 0.000 0.893 169 E CA -0.552 55.892 56.400 0.074 0.000 0.798 169 E CB 0.158 29.891 29.700 0.055 0.000 1.242 169 E HN 0.254 nan 8.360 nan 0.000 0.414 170 C N 3.435 122.797 119.300 0.104 0.000 2.422 170 C HA 0.110 4.569 4.460 -0.000 0.000 0.286 170 C C 1.368 176.461 174.990 0.171 0.000 1.412 170 C CA 0.034 59.166 59.018 0.191 0.000 1.786 170 C CB -0.191 27.641 27.740 0.154 0.000 1.835 170 C HN 0.621 nan 8.230 nan 0.000 0.533 171 E N 1.276 121.532 120.200 0.094 0.000 2.478 171 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 171 E C -0.152 176.483 176.600 0.060 0.000 1.045 171 E CA 0.272 56.727 56.400 0.090 0.000 0.868 171 E CB -0.415 29.314 29.700 0.049 0.000 0.885 171 E HN 0.688 nan 8.360 nan 0.000 0.505 172 N N 1.972 120.677 118.700 0.008 0.000 2.968 172 N HA 0.019 4.759 4.740 -0.000 0.000 0.271 172 N C 1.093 176.502 175.510 -0.168 0.000 1.174 172 N CA 0.032 53.057 53.050 -0.042 0.000 1.096 172 N CB 0.446 38.918 38.487 -0.026 0.000 1.403 172 N HN 0.151 nan 8.380 nan 0.000 0.522 173 R N 1.401 121.804 120.500 -0.162 0.000 2.096 173 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 173 R C 1.537 177.603 176.300 -0.389 0.000 1.139 173 R CA 1.617 57.469 56.100 -0.414 0.000 0.952 173 R CB 0.108 30.326 30.300 -0.136 0.000 0.854 173 R HN 0.530 nan 8.270 nan 0.000 0.436 174 E N -0.323 119.771 120.200 -0.175 0.000 2.038 174 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 174 E C 1.821 178.255 176.600 -0.276 0.000 1.000 174 E CA 1.419 57.761 56.400 -0.096 0.000 0.803 174 E CB -0.172 29.542 29.700 0.023 0.000 0.750 174 E HN 0.495 nan 8.360 nan 0.000 0.448 175 A N 0.566 123.207 122.820 -0.299 0.000 1.877 175 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 175 A C 2.448 179.789 177.584 -0.405 0.000 1.186 175 A CA 1.535 53.301 52.037 -0.452 0.000 0.620 175 A CB -0.769 18.216 19.000 -0.026 0.000 0.822 175 A HN 0.236 nan 8.150 nan 0.000 0.443 176 V N 0.780 120.468 119.914 -0.378 0.000 2.287 176 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 176 V C 3.046 179.016 176.094 -0.206 0.000 1.053 176 V CA 2.601 64.655 62.300 -0.410 0.000 1.027 176 V CB -1.538 29.754 31.823 -0.886 0.000 0.646 176 V HN 0.850 nan 8.190 nan 0.000 0.447 177 T N -2.578 111.749 114.554 -0.380 0.000 2.777 177 T HA -0.252 4.098 4.350 -0.000 0.000 0.266 177 T C 1.823 176.339 174.700 -0.307 0.000 1.040 177 T CA 1.627 63.580 62.100 -0.246 0.000 1.141 177 T CB -0.602 68.070 68.868 -0.326 0.000 0.868 177 T HN 0.557 nan 8.240 nan 0.000 0.444 178 H N 0.898 119.737 119.070 -0.385 0.000 2.387 178 H HA 0.114 4.670 4.556 -0.000 0.000 0.299 178 H C 2.371 177.555 175.328 -0.242 0.000 1.090 178 H CA 1.591 57.427 56.048 -0.354 0.000 1.332 178 H CB -0.152 29.218 29.762 -0.654 0.000 1.386 178 H HN 0.391 nan 8.280 nan 0.000 0.516 179 I N 0.136 120.599 120.570 -0.178 0.000 2.226 179 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 179 I C 2.836 178.756 176.117 -0.328 0.000 1.100 179 I CA 1.144 62.299 61.300 -0.242 0.000 1.374 179 I CB -0.408 37.365 38.000 -0.378 0.000 1.057 179 I HN 0.219 nan 8.210 nan 0.000 0.413 180 G N 0.414 108.847 108.800 -0.611 0.000 2.421 180 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 180 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 180 G C 1.771 176.248 174.900 -0.705 0.000 1.171 180 G CA 0.675 44.931 45.100 -1.406 0.000 0.775 180 G HN 0.260 nan 8.290 nan 0.000 0.543 181 R N -0.168 120.055 120.500 -0.461 0.000 2.073 181 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 181 R C 2.684 178.904 176.300 -0.133 0.000 1.134 181 R CA 1.628 57.562 56.100 -0.277 0.000 0.952 181 R CB -0.444 29.712 30.300 -0.239 0.000 0.850 181 R HN 0.246 nan 8.270 nan 0.000 0.433 182 V N 0.312 120.219 119.914 -0.012 0.000 2.295 182 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 182 V C 2.090 178.282 176.094 0.165 0.000 1.049 182 V CA 1.957 64.325 62.300 0.114 0.000 1.024 182 V CB -0.838 31.162 31.823 0.294 0.000 0.648 182 V HN 0.403 nan 8.190 nan 0.000 0.447 183 Y N 1.443 121.817 120.300 0.123 0.000 2.128 183 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 183 Y C 2.655 178.503 175.900 -0.087 0.000 1.154 183 Y CA 2.217 60.373 58.100 0.094 0.000 1.149 183 Y CB -0.517 37.976 38.460 0.056 0.000 0.976 183 Y HN 0.226 nan 8.280 nan 0.000 0.505 184 K N 0.294 120.549 120.400 -0.242 0.000 2.063 184 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 184 K C 2.242 178.689 176.600 -0.255 0.000 1.048 184 K CA 1.962 58.045 56.287 -0.339 0.000 0.928 184 K CB -0.364 31.971 32.500 -0.274 0.000 0.713 184 K HN 0.544 nan 8.250 nan 0.000 0.442 185 E N 0.111 120.214 120.200 -0.161 0.000 2.072 185 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 185 E C 2.037 178.566 176.600 -0.120 0.000 0.985 185 E CA 0.769 57.099 56.400 -0.117 0.000 0.801 185 E CB 0.139 29.794 29.700 -0.075 0.000 0.750 185 E HN 0.217 nan 8.360 nan 0.000 0.452 186 R N 0.338 120.768 120.500 -0.117 0.000 2.081 186 R HA -0.116 4.223 4.340 -0.000 0.000 0.235 186 R C 2.528 178.734 176.300 -0.157 0.000 1.131 186 R CA 0.922 56.956 56.100 -0.110 0.000 0.960 186 R CB -0.673 29.583 30.300 -0.073 0.000 0.856 186 R HN 0.355 nan 8.270 nan 0.000 0.436 187 L N -0.375 120.662 121.223 -0.311 0.000 2.201 187 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 187 L C 1.414 178.144 176.870 -0.234 0.000 1.105 187 L CA 1.142 55.712 54.840 -0.450 0.000 0.775 187 L CB -0.567 40.925 42.059 -0.946 0.000 0.913 187 L HN 0.451 nan 8.230 nan 0.000 0.440 188 G N 0.707 109.406 108.800 -0.170 0.000 2.160 188 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 188 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 188 G C 0.251 175.153 174.900 0.003 0.000 1.008 188 G CA 0.445 45.513 45.100 -0.053 0.000 0.724 188 G HN 0.355 nan 8.290 nan 0.000 0.514 189 L N -2.133 119.071 121.223 -0.032 0.000 2.475 189 L HA 0.794 5.134 4.340 -0.000 0.000 0.253 189 L C -1.797 175.083 176.870 0.017 0.000 1.198 189 L CA -2.197 52.679 54.840 0.061 0.000 0.814 189 L CB -0.600 41.498 42.059 0.066 0.000 1.134 189 L HN -0.118 nan 8.230 nan 0.000 0.478 190 P HA 0.067 nan 4.420 nan 0.000 0.261 190 P C -2.112 175.186 177.300 -0.003 0.000 1.183 190 P CA -0.545 62.566 63.100 0.018 0.000 0.761 190 P CB 0.073 31.790 31.700 0.029 0.000 0.785 191 P HA -0.210 nan 4.420 nan 0.000 0.218 191 P C 1.093 178.383 177.300 -0.017 0.000 1.146 191 P CA 1.578 64.663 63.100 -0.026 0.000 0.813 191 P CB -0.151 31.534 31.700 -0.024 0.000 0.778 192 K N -0.516 119.881 120.400 -0.004 0.000 2.439 192 K HA -0.011 4.309 4.320 -0.000 0.000 0.197 192 K C 0.512 177.118 176.600 0.010 0.000 1.041 192 K CA 0.570 56.859 56.287 0.003 0.000 0.970 192 K CB -0.565 31.940 32.500 0.008 0.000 0.773 192 K HN 0.146 nan 8.250 nan 0.000 0.479 193 I N 2.930 123.506 120.570 0.011 0.000 2.379 193 I HA 0.042 4.212 4.170 -0.000 0.000 0.290 193 I C -0.301 175.828 176.117 0.020 0.000 1.063 193 I CA -0.761 60.553 61.300 0.022 0.000 1.351 193 I CB 1.345 39.363 38.000 0.031 0.000 1.410 193 I HN -0.146 nan 8.210 nan 0.000 0.505 194 V N 7.764 127.702 119.914 0.039 0.000 2.546 194 V HA 0.358 4.478 4.120 -0.000 0.000 0.284 194 V C 0.273 176.426 176.094 0.098 0.000 1.050 194 V CA -0.404 61.932 62.300 0.059 0.000 0.981 194 V CB 1.336 33.201 31.823 0.069 0.000 0.990 194 V HN 0.552 nan 8.190 nan 0.000 0.474 195 I N 1.661 122.316 120.570 0.141 0.000 2.693 195 I HA 0.997 5.167 4.170 -0.000 0.000 0.303 195 I C 0.293 176.668 176.117 0.431 0.000 1.025 195 I CA -0.599 60.845 61.300 0.241 0.000 1.086 195 I CB 2.142 40.282 38.000 0.233 0.000 1.268 195 I HN 0.608 nan 8.210 nan 0.000 0.440 196 G N 2.184 111.225 108.800 0.402 0.000 2.511 196 G HA2 0.543 4.503 3.960 -0.000 0.000 0.318 196 G HA3 0.543 4.503 3.960 -0.000 0.000 0.318 196 G C -2.223 172.760 174.900 0.138 0.000 1.210 196 G CA -0.616 44.675 45.100 0.319 0.000 0.969 196 G HN 0.681 nan 8.290 nan 0.000 0.484 197 Y N 0.827 120.859 120.300 -0.446 0.000 2.341 197 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 197 Y C 0.074 175.689 175.900 -0.474 0.000 0.965 197 Y CA -0.824 56.783 58.100 -0.823 0.000 1.108 197 Y CB 1.492 39.054 38.460 -1.497 0.000 1.180 197 Y HN 0.607 nan 8.280 nan 0.000 0.458 198 Q N 3.568 122.851 119.800 -0.861 0.000 2.353 198 Q HA 0.513 4.853 4.340 -0.000 0.000 0.268 198 Q C -0.862 174.598 176.000 -0.900 0.000 1.045 198 Q CA -1.163 54.240 55.803 -0.668 0.000 0.811 198 Q CB 2.067 30.553 28.738 -0.420 0.000 1.305 198 Q HN 0.592 nan 8.270 nan 0.000 0.447 199 S N 0.781 116.107 115.700 -0.623 0.000 2.565 199 S HA 0.074 4.544 4.470 -0.000 0.000 0.276 199 S C 0.684 174.937 174.600 -0.578 0.000 1.326 199 S CA -0.347 57.505 58.200 -0.581 0.000 1.045 199 S CB 0.357 63.357 63.200 -0.333 0.000 0.918 199 S HN 0.696 nan 8.310 nan 0.000 0.505 200 H N 3.946 122.712 119.070 -0.507 0.000 2.353 200 H HA -0.029 4.527 4.556 -0.000 0.000 0.300 200 H C 2.348 177.285 175.328 -0.653 0.000 1.090 200 H CA 1.703 57.346 56.048 -0.675 0.000 1.327 200 H CB -0.906 28.496 29.762 -0.601 0.000 1.383 200 H HN 0.759 nan 8.280 nan 0.000 0.508 201 A N 1.070 123.703 122.820 -0.312 0.000 2.024 201 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 201 A C 1.520 178.927 177.584 -0.296 0.000 1.164 201 A CA 1.731 53.600 52.037 -0.281 0.000 0.643 201 A CB -0.210 18.682 19.000 -0.179 0.000 0.806 201 A HN 0.232 nan 8.150 nan 0.000 0.451 202 D N -0.092 120.123 120.400 -0.309 0.000 2.336 202 D HA 0.056 4.696 4.640 -0.000 0.000 0.229 202 D C 0.055 176.177 176.300 -0.296 0.000 1.061 202 D CA 0.361 54.199 54.000 -0.270 0.000 0.875 202 D CB -0.378 40.271 40.800 -0.252 0.000 0.904 202 D HN 0.217 nan 8.370 nan 0.000 0.525 203 T N 1.576 115.887 114.554 -0.404 0.000 2.831 203 T HA 0.218 4.567 4.350 -0.000 0.000 0.291 203 T C 0.551 175.074 174.700 -0.295 0.000 0.981 203 T CA -0.256 61.591 62.100 -0.422 0.000 1.174 203 T CB 0.577 68.995 68.868 -0.750 0.000 0.929 203 T HN 0.099 nan 8.240 nan 0.000 0.532 204 A N 4.669 127.366 122.820 -0.206 0.000 2.520 204 A HA 0.429 4.748 4.320 -0.000 0.000 0.245 204 A C 1.169 178.678 177.584 -0.126 0.000 1.072 204 A CA -0.437 51.514 52.037 -0.144 0.000 0.761 204 A CB -0.111 18.826 19.000 -0.105 0.000 1.004 204 A HN 0.895 nan 8.150 nan 0.000 0.499 212 K N 2.309 122.636 120.400 -0.121 0.000 2.230 212 K HA 0.324 4.644 4.320 -0.000 0.000 0.253 212 K C 0.443 176.954 176.600 -0.149 0.000 1.008 212 K CA -0.692 55.526 56.287 -0.115 0.000 0.910 212 K CB 0.445 32.880 32.500 -0.108 0.000 0.994 212 K HN 0.419 nan 8.250 nan 0.000 0.495 213 N N 1.499 120.121 118.700 -0.130 0.000 2.509 213 N HA 0.144 4.884 4.740 -0.000 0.000 0.287 213 N C 0.696 176.076 175.510 -0.216 0.000 1.121 213 N CA -0.344 52.614 53.050 -0.154 0.000 0.977 213 N CB 1.323 39.767 38.487 -0.072 0.000 1.167 213 N HN 0.348 nan 8.380 nan 0.000 0.476 214 R N 0.685 121.001 120.500 -0.307 0.000 2.128 214 R HA 0.256 4.596 4.340 -0.000 0.000 0.211 214 R C -0.034 175.732 176.300 -0.890 0.000 1.067 214 R CA 0.828 56.562 56.100 -0.610 0.000 1.010 214 R CB 0.063 29.955 30.300 -0.680 0.000 0.922 214 R HN 0.478 nan 8.270 nan 0.000 0.457 215 F N -0.761 119.148 119.950 -0.069 0.000 2.629 215 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 215 F C -0.346 175.524 175.800 0.118 0.000 1.081 215 F CA -1.430 56.563 58.000 -0.013 0.000 0.954 215 F CB 1.948 40.907 39.000 -0.069 0.000 1.337 215 F HN -0.331 nan 8.300 nan 0.000 0.474 216 V N -0.102 120.097 119.914 0.475 0.000 2.932 216 V HA 0.946 5.066 4.120 -0.000 0.000 0.307 216 V C -1.126 175.174 176.094 0.345 0.000 1.147 216 V CA -0.964 61.601 62.300 0.442 0.000 0.951 216 V CB 1.034 32.992 31.823 0.224 0.000 1.031 216 V HN 0.967 nan 8.190 nan 0.000 0.426 217 V N 0.000 120.045 119.914 0.219 0.000 2.409 217 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 217 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 217 V CB 0.000 31.673 31.823 -0.249 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556