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 2bsd_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFXX XXXXXXXGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.732 174.700 0.053 0.000 1.109 2 T CA 0.000 62.127 62.100 0.045 0.000 1.349 2 T CB 0.000 68.886 68.868 0.030 0.000 0.612 3 I N 2.336 122.917 120.570 0.018 0.000 2.362 3 I HA 0.462 4.633 4.170 0.000 0.000 0.289 3 I C 0.146 176.248 176.117 -0.025 0.000 0.994 3 I CA -0.890 60.418 61.300 0.013 0.000 1.158 3 I CB 1.773 39.740 38.000 -0.054 0.000 1.315 3 I HN 0.510 nan 8.210 nan 0.000 0.451 4 K N 5.932 126.343 120.400 0.018 0.000 2.263 4 K HA 0.402 4.723 4.320 0.000 0.000 0.272 4 K C -0.813 175.699 176.600 -0.147 0.000 1.033 4 K CA -0.546 55.678 56.287 -0.104 0.000 0.884 4 K CB 1.002 33.476 32.500 -0.044 0.000 1.107 4 K HN 0.556 nan 8.250 nan 0.000 0.460 5 N N 2.921 121.455 118.700 -0.277 0.000 2.421 5 N HA 0.302 5.042 4.740 0.000 0.000 0.285 5 N C -0.391 175.042 175.510 -0.128 0.000 1.027 5 N CA -0.350 52.666 53.050 -0.057 0.000 0.918 5 N CB 0.942 39.278 38.487 -0.252 0.000 1.152 5 N HN 0.390 nan 8.380 nan 0.000 0.485 6 F N -0.615 119.664 119.950 0.547 0.000 2.423 6 F HA 0.149 4.676 4.527 0.001 0.000 0.269 6 F C 1.362 177.333 175.800 0.286 0.000 0.880 6 F CA -0.125 58.095 58.000 0.366 0.000 1.134 6 F CB 0.095 39.328 39.000 0.389 0.000 1.143 6 F HN 0.253 nan 8.300 nan 0.000 0.802 7 T N 2.548 117.339 114.554 0.396 0.000 4.320 7 T HA 0.213 4.564 4.350 0.000 0.000 0.221 7 T C -0.939 173.538 174.700 -0.371 0.000 0.896 7 T CA 0.633 62.741 62.100 0.013 0.000 0.928 7 T CB -1.663 67.200 68.868 -0.009 0.000 1.369 7 T HN -0.087 nan 8.240 nan 0.000 0.836 8 F N 0.575 120.636 119.950 0.185 0.000 2.581 8 F HA 0.722 5.249 4.527 0.001 0.000 0.311 8 F C -0.290 175.699 175.800 0.314 0.000 1.113 8 F CA -1.301 56.824 58.000 0.209 0.000 0.935 8 F CB 1.970 41.086 39.000 0.193 0.000 1.232 8 F HN 0.205 nan 8.300 nan 0.000 0.445 20 S N 0.692 116.408 115.700 0.026 0.000 2.402 20 S HA -0.116 4.354 4.470 0.000 0.000 0.229 20 S C 2.457 177.029 174.600 -0.047 0.000 1.021 20 S CA 1.477 59.672 58.200 -0.007 0.000 0.974 20 S CB -0.113 63.109 63.200 0.037 0.000 0.800 20 S HN 0.810 nan 8.310 nan 0.000 0.484 21 N N 2.209 120.902 118.700 -0.013 0.000 2.270 21 N HA -0.095 4.645 4.740 0.000 0.000 0.181 21 N C 0.911 176.397 175.510 -0.040 0.000 1.016 21 N CA 1.285 54.331 53.050 -0.007 0.000 0.870 21 N CB -0.925 37.578 38.487 0.026 0.000 0.979 21 N HN 0.468 nan 8.380 nan 0.000 0.431 22 N N 0.955 119.622 118.700 -0.056 0.000 2.188 22 N HA -0.094 4.646 4.740 0.000 0.000 0.184 22 N C 0.918 176.322 175.510 -0.177 0.000 1.018 22 N CA 1.247 54.247 53.050 -0.083 0.000 0.858 22 N CB -0.072 38.378 38.487 -0.061 0.000 0.989 22 N HN 0.164 nan 8.380 nan 0.000 0.426 23 D N 0.245 120.499 120.400 -0.245 0.000 2.117 23 D HA -0.060 4.580 4.640 0.000 0.000 0.197 23 D C 2.183 178.100 176.300 -0.639 0.000 0.987 23 D CA 1.064 54.745 54.000 -0.533 0.000 0.829 23 D CB -0.756 39.780 40.800 -0.440 0.000 0.961 23 D HN 0.341 nan 8.370 nan 0.000 0.460 24 G N 0.960 109.592 108.800 -0.279 0.000 2.446 24 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 24 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 24 G C 1.610 176.454 174.900 -0.093 0.000 1.168 24 G CA 0.840 45.870 45.100 -0.117 0.000 0.771 24 G HN 0.272 nan 8.290 nan 0.000 0.551 25 K N -0.305 120.042 120.400 -0.089 0.000 2.057 25 K HA 0.004 4.324 4.320 0.000 0.000 0.206 25 K C 2.408 178.959 176.600 -0.082 0.000 1.050 25 K CA 1.037 57.288 56.287 -0.060 0.000 0.935 25 K CB -0.321 32.163 32.500 -0.026 0.000 0.715 25 K HN 0.299 nan 8.250 nan 0.000 0.439 26 L N 0.492 121.621 121.223 -0.156 0.000 2.012 26 L HA -0.217 4.123 4.340 0.000 0.000 0.210 26 L C 2.031 178.889 176.870 -0.021 0.000 1.073 26 L CA 1.833 56.590 54.840 -0.139 0.000 0.748 26 L CB -0.654 41.255 42.059 -0.249 0.000 0.891 26 L HN 0.106 nan 8.230 nan 0.000 0.431 27 Y N -0.630 119.650 120.300 -0.035 0.000 2.293 27 Y HA -0.124 4.427 4.550 0.000 0.000 0.291 27 Y C 2.562 178.432 175.900 -0.050 0.000 1.137 27 Y CA 1.206 59.282 58.100 -0.040 0.000 1.202 27 Y CB -0.964 37.475 38.460 -0.036 0.000 0.990 27 Y HN 0.235 nan 8.280 nan 0.000 0.537 28 M N -1.044 118.601 119.600 0.074 0.000 2.086 28 M HA -0.262 4.218 4.480 0.000 0.000 0.261 28 M C 2.125 178.414 176.300 -0.019 0.000 1.067 28 M CA 1.859 57.147 55.300 -0.019 0.000 1.116 28 M CB -0.427 32.102 32.600 -0.118 0.000 1.348 28 M HN 0.226 nan 8.290 nan 0.000 0.407 29 M N -0.246 119.348 119.600 -0.011 0.000 2.229 29 M HA -0.162 4.318 4.480 0.000 0.000 0.264 29 M C 2.005 178.309 176.300 0.007 0.000 1.063 29 M CA 1.335 56.630 55.300 -0.009 0.000 1.114 29 M CB -0.386 32.209 32.600 -0.010 0.000 1.387 29 M HN 0.260 nan 8.290 nan 0.000 0.420 30 L N -1.096 120.146 121.223 0.032 0.000 2.056 30 L HA -0.170 4.171 4.340 0.000 0.000 0.207 30 L C 2.524 179.401 176.870 0.012 0.000 1.078 30 L CA 1.344 56.203 54.840 0.032 0.000 0.749 30 L CB -0.745 41.354 42.059 0.066 0.000 0.901 30 L HN 0.275 nan 8.230 nan 0.000 0.433 31 T N -1.015 113.545 114.554 0.010 0.000 3.081 31 T HA 0.153 4.503 4.350 0.000 0.000 0.250 31 T C 1.037 175.728 174.700 -0.014 0.000 1.100 31 T CA 0.629 62.724 62.100 -0.007 0.000 1.038 31 T CB -0.193 68.667 68.868 -0.013 0.000 0.962 31 T HN 0.592 nan 8.240 nan 0.000 0.516 32 G N 2.906 111.697 108.800 -0.015 0.000 2.324 32 G HA2 -0.228 3.733 3.960 0.000 0.000 0.292 32 G HA3 -0.228 3.733 3.960 0.000 0.000 0.292 32 G C -0.097 174.784 174.900 -0.031 0.000 1.079 32 G CA 0.578 45.665 45.100 -0.021 0.000 1.026 32 G HN 0.771 nan 8.290 nan 0.000 0.506 33 M N -0.724 118.847 119.600 -0.049 0.000 2.456 33 M HA 0.783 5.263 4.480 0.000 0.000 0.324 33 M C -0.201 176.026 176.300 -0.121 0.000 1.124 33 M CA -0.907 54.354 55.300 -0.065 0.000 0.959 33 M CB 1.921 34.486 32.600 -0.059 0.000 1.692 33 M HN 0.143 nan 8.290 nan 0.000 0.444 34 D N 1.563 121.900 120.400 -0.105 0.000 2.564 34 D HA 0.228 4.869 4.640 0.000 0.000 0.273 34 D C 0.015 176.208 176.300 -0.178 0.000 1.192 34 D CA -0.282 53.622 54.000 -0.159 0.000 1.080 34 D CB 0.167 40.952 40.800 -0.025 0.000 1.160 34 D HN 0.675 nan 8.370 nan 0.000 0.607 35 Y N -1.101 119.227 120.300 0.047 0.000 2.578 35 Y HA 0.183 4.733 4.550 0.001 0.000 0.297 35 Y C 1.620 177.558 175.900 0.064 0.000 1.176 35 Y CA 0.306 58.441 58.100 0.059 0.000 1.315 35 Y CB 0.060 38.553 38.460 0.055 0.000 1.031 35 Y HN 0.092 nan 8.280 nan 0.000 0.524 36 R N -1.009 119.586 120.500 0.159 0.000 2.427 36 R HA 0.173 4.513 4.340 0.000 0.000 0.262 36 R C 0.433 176.785 176.300 0.087 0.000 0.943 36 R CA 0.203 56.375 56.100 0.121 0.000 1.081 36 R CB 0.532 30.890 30.300 0.097 0.000 1.166 36 R HN 0.017 nan 8.270 nan 0.000 0.534 37 T N 0.146 114.743 114.554 0.072 0.000 2.804 37 T HA 0.589 4.939 4.350 0.000 0.000 0.290 37 T C -1.381 173.350 174.700 0.052 0.000 1.099 37 T CA -0.732 61.400 62.100 0.053 0.000 1.011 37 T CB 1.394 70.278 68.868 0.026 0.000 1.291 37 T HN 0.099 nan 8.240 nan 0.000 0.523 38 I N -0.475 120.117 120.570 0.035 0.000 3.174 38 I HA 0.742 4.912 4.170 0.000 0.000 0.313 38 I C -1.257 174.844 176.117 -0.027 0.000 1.155 38 I CA -1.265 60.040 61.300 0.008 0.000 0.977 38 I CB 1.975 39.981 38.000 0.010 0.000 1.248 38 I HN 0.522 nan 8.210 nan 0.000 0.453 39 R N 2.776 123.239 120.500 -0.062 0.000 2.460 39 R HA 0.632 4.973 4.340 0.000 0.000 0.303 39 R C -0.599 175.613 176.300 -0.147 0.000 0.968 39 R CA -0.667 55.384 56.100 -0.082 0.000 0.889 39 R CB 1.837 32.099 30.300 -0.063 0.000 1.123 39 R HN 0.727 nan 8.270 nan 0.000 0.455 40 R N 2.068 122.477 120.500 -0.153 0.000 2.566 40 R HA 0.361 4.701 4.340 0.000 0.000 0.271 40 R C -1.609 174.547 176.300 -0.240 0.000 1.071 40 R CA -0.678 55.294 56.100 -0.213 0.000 0.915 40 R CB 1.864 32.072 30.300 -0.153 0.000 1.228 40 R HN 0.505 nan 8.270 nan 0.000 0.449 41 K N 2.357 122.549 120.400 -0.346 0.000 2.581 41 K HA 0.289 4.609 4.320 0.000 0.000 0.249 41 K C -1.737 174.503 176.600 -0.601 0.000 0.966 41 K CA -0.485 55.470 56.287 -0.554 0.000 0.811 41 K CB 1.343 33.296 32.500 -0.913 0.000 1.223 41 K HN 0.418 nan 8.250 nan 0.000 0.438 42 D N 4.694 124.865 120.400 -0.383 0.000 2.402 42 D HA 0.093 4.733 4.640 0.000 0.000 0.235 42 D C 0.283 176.448 176.300 -0.224 0.000 1.226 42 D CA -0.056 53.826 54.000 -0.197 0.000 0.918 42 D CB 0.149 40.929 40.800 -0.034 0.000 1.043 42 D HN 0.595 nan 8.370 nan 0.000 0.506 43 W N 1.584 122.902 121.300 0.030 0.000 2.402 43 W HA -0.068 4.592 4.660 0.000 0.000 0.286 43 W C 0.955 177.491 176.519 0.029 0.000 1.221 43 W CA 0.189 57.548 57.345 0.024 0.000 1.257 43 W CB 0.227 29.700 29.460 0.022 0.000 1.120 43 W HN 0.091 nan 8.180 nan 0.000 0.551 44 S N -0.525 115.312 115.700 0.228 0.000 2.566 44 S HA 0.380 4.851 4.470 0.000 0.000 0.298 44 S C -0.201 174.457 174.600 0.097 0.000 1.083 44 S CA -0.815 57.471 58.200 0.143 0.000 0.978 44 S CB 1.645 64.930 63.200 0.141 0.000 1.073 44 S HN -0.199 nan 8.310 nan 0.000 0.491 45 S N 3.497 119.235 115.700 0.064 0.000 2.537 45 S HA 0.210 4.680 4.470 0.000 0.000 0.286 45 S C -2.316 172.304 174.600 0.032 0.000 1.299 45 S CA -0.601 57.622 58.200 0.039 0.000 1.067 45 S CB 0.040 63.252 63.200 0.020 0.000 0.864 45 S HN 0.368 nan 8.310 nan 0.000 0.494 46 P HA 0.204 nan 4.420 nan 0.000 0.271 46 P C -0.918 176.325 177.300 -0.095 0.000 1.216 46 P CA -0.113 62.938 63.100 -0.081 0.000 0.776 46 P CB 0.383 31.963 31.700 -0.200 0.000 0.881 47 L N 3.479 124.637 121.223 -0.107 0.000 2.317 47 L HA 0.438 4.778 4.340 0.000 0.000 0.281 47 L C 0.316 177.127 176.870 -0.100 0.000 1.024 47 L CA -0.643 54.152 54.840 -0.076 0.000 0.810 47 L CB 1.146 43.182 42.059 -0.040 0.000 1.240 47 L HN 0.289 nan 8.230 nan 0.000 0.427 48 N N 1.321 119.976 118.700 -0.075 0.000 2.417 48 N HA 0.337 5.078 4.740 0.000 0.000 0.274 48 N C -0.669 174.814 175.510 -0.044 0.000 0.987 48 N CA -0.319 52.690 53.050 -0.070 0.000 0.912 48 N CB 2.361 40.807 38.487 -0.068 0.000 1.177 48 N HN 0.542 nan 8.380 nan 0.000 0.490 49 T N -0.093 114.439 114.554 -0.037 0.000 2.861 49 T HA 0.636 4.987 4.350 0.000 0.000 0.287 49 T C 0.478 175.165 174.700 -0.022 0.000 1.003 49 T CA 0.306 62.392 62.100 -0.024 0.000 0.977 49 T CB 1.317 70.175 68.868 -0.017 0.000 0.996 49 T HN 0.735 nan 8.240 nan 0.000 0.448 50 A N 3.912 126.722 122.820 -0.017 0.000 5.668 50 A HA -0.178 4.142 4.320 0.000 0.000 0.317 50 A C 0.720 178.293 177.584 -0.017 0.000 1.826 50 A CA 1.326 53.355 52.037 -0.014 0.000 0.735 50 A CB -1.762 17.233 19.000 -0.009 0.000 1.336 50 A HN 1.171 nan 8.150 nan 0.000 0.396 51 L N 1.349 122.564 121.223 -0.013 0.000 2.934 51 L HA 0.263 4.603 4.340 0.000 0.000 0.233 51 L C 0.141 177.003 176.870 -0.012 0.000 1.358 51 L CA -0.107 54.725 54.840 -0.013 0.000 1.233 51 L CB -0.983 41.072 42.059 -0.007 0.000 1.594 51 L HN 0.463 nan 8.230 nan 0.000 0.439 52 N N -0.221 118.466 118.700 -0.022 0.000 2.284 52 N HA 0.526 5.266 4.740 0.000 0.000 0.289 52 N C -1.152 174.322 175.510 -0.059 0.000 1.179 52 N CA -0.419 52.616 53.050 -0.024 0.000 0.774 52 N CB 3.354 41.831 38.487 -0.016 0.000 1.548 52 N HN -0.215 nan 8.380 nan 0.000 0.473 53 V N 1.102 120.968 119.914 -0.080 0.000 2.444 53 V HA 0.347 4.467 4.120 0.000 0.000 0.294 53 V C -0.128 175.834 176.094 -0.220 0.000 1.022 53 V CA -0.727 61.452 62.300 -0.203 0.000 0.850 53 V CB 1.762 33.397 31.823 -0.312 0.000 0.992 53 V HN 0.589 nan 8.190 nan 0.000 0.426 54 Q N 3.636 123.302 119.800 -0.222 0.000 2.372 54 Q HA 0.419 4.759 4.340 0.000 0.000 0.259 54 Q C -1.587 174.302 176.000 -0.185 0.000 0.993 54 Q CA -0.668 55.062 55.803 -0.123 0.000 0.854 54 Q CB 0.934 29.652 28.738 -0.034 0.000 1.231 54 Q HN 0.737 nan 8.270 nan 0.000 0.462 55 Y N 2.831 123.184 120.300 0.088 0.000 2.584 55 Y HA 0.007 4.557 4.550 0.001 0.000 0.351 55 Y C 1.749 177.700 175.900 0.085 0.000 1.030 55 Y CA 0.208 58.365 58.100 0.096 0.000 1.332 55 Y CB 0.824 39.361 38.460 0.129 0.000 1.148 55 Y HN 0.704 nan 8.280 nan 0.000 0.528 56 T N -1.483 113.172 114.554 0.169 0.000 2.809 56 T HA -0.063 4.288 4.350 0.000 0.000 0.260 56 T C 0.603 175.401 174.700 0.162 0.000 1.039 56 T CA 0.946 63.126 62.100 0.134 0.000 1.141 56 T CB 0.026 68.949 68.868 0.093 0.000 0.869 56 T HN 0.416 nan 8.240 nan 0.000 0.437 57 N N 0.880 119.698 118.700 0.196 0.000 2.701 57 N HA 0.279 5.019 4.740 0.000 0.000 0.258 57 N C -2.060 173.620 175.510 0.283 0.000 1.262 57 N CA -0.213 52.979 53.050 0.236 0.000 0.780 57 N CB 1.446 40.073 38.487 0.234 0.000 1.380 57 N HN 0.168 nan 8.380 nan 0.000 0.548 58 T N 1.190 115.872 114.554 0.213 0.000 2.840 58 T HA 0.440 4.790 4.350 0.000 0.000 0.287 58 T C -0.448 174.249 174.700 -0.004 0.000 0.991 58 T CA -0.291 61.855 62.100 0.077 0.000 0.964 58 T CB 1.048 69.935 68.868 0.033 0.000 0.954 58 T HN 0.204 nan 8.240 nan 0.000 0.438 59 S N 3.030 118.722 115.700 -0.013 0.000 2.554 59 S HA 0.665 5.135 4.470 0.000 0.000 0.278 59 S C -0.229 174.110 174.600 -0.436 0.000 1.242 59 S CA -0.619 57.482 58.200 -0.164 0.000 1.051 59 S CB 0.383 63.737 63.200 0.257 0.000 0.986 59 S HN 0.513 nan 8.310 nan 0.000 0.502 60 I N 2.711 122.798 120.570 -0.805 0.000 2.647 60 I HA 0.465 4.635 4.170 0.000 0.000 0.295 60 I C -1.072 174.545 176.117 -0.833 0.000 1.078 60 I CA -0.599 60.173 61.300 -0.880 0.000 1.048 60 I CB 1.892 39.170 38.000 -1.202 0.000 1.239 60 I HN 0.444 nan 8.210 nan 0.000 0.421 61 I N 4.936 125.276 120.570 -0.383 0.000 2.362 61 I HA 0.670 4.840 4.170 0.000 0.000 0.289 61 I C -0.188 175.902 176.117 -0.046 0.000 0.994 61 I CA -0.324 60.890 61.300 -0.143 0.000 1.158 61 I CB 1.771 39.768 38.000 -0.005 0.000 1.315 61 I HN 0.599 nan 8.210 nan 0.000 0.451 62 A N 4.063 126.953 122.820 0.117 0.000 2.398 62 A HA 0.683 5.003 4.320 0.000 0.000 0.301 62 A C 0.512 178.237 177.584 0.235 0.000 1.041 62 A CA -0.126 52.033 52.037 0.204 0.000 0.711 62 A CB 1.390 20.589 19.000 0.331 0.000 1.240 62 A HN 1.097 nan 8.150 nan 0.000 0.420 63 G N 0.980 109.893 108.800 0.189 0.000 2.321 63 G HA2 0.137 4.097 3.960 0.000 0.000 0.287 63 G HA3 0.137 4.097 3.960 0.000 0.000 0.287 63 G C 1.663 176.633 174.900 0.116 0.000 1.018 63 G CA 1.449 46.676 45.100 0.213 0.000 0.855 63 G HN 2.867 nan 8.290 nan 0.000 0.507 64 G N -1.802 107.038 108.800 0.067 0.000 2.168 64 G HA2 -0.273 3.688 3.960 0.000 0.000 0.263 64 G HA3 -0.273 3.688 3.960 0.000 0.000 0.263 64 G C 0.469 175.468 174.900 0.164 0.000 0.977 64 G CA 0.894 46.062 45.100 0.113 0.000 0.659 64 G HN 1.054 nan 8.290 nan 0.000 0.533 65 R N -0.467 120.110 120.500 0.128 0.000 2.294 65 R HA 0.499 4.840 4.340 0.000 0.000 0.319 65 R C -0.683 175.764 176.300 0.244 0.000 0.984 65 R CA -1.051 55.076 56.100 0.045 0.000 0.861 65 R CB 1.004 31.168 30.300 -0.227 0.000 1.104 65 R HN 0.292 nan 8.270 nan 0.000 0.451 66 Y N 4.515 124.896 120.300 0.135 0.000 2.326 66 Y HA 0.437 4.987 4.550 0.001 0.000 0.337 66 Y C -0.849 175.343 175.900 0.486 0.000 1.023 66 Y CA -0.773 57.415 58.100 0.147 0.000 1.143 66 Y CB 0.568 39.054 38.460 0.044 0.000 1.183 66 Y HN 0.565 nan 8.280 nan 0.000 0.485 67 F N 1.760 121.572 119.950 -0.231 0.000 2.643 67 F HA 0.733 5.260 4.527 0.000 0.000 0.314 67 F C -1.565 174.036 175.800 -0.331 0.000 1.096 67 F CA -1.338 56.629 58.000 -0.055 0.000 0.953 67 F CB 1.497 40.569 39.000 0.120 0.000 1.345 67 F HN 0.346 nan 8.300 nan 0.000 0.468 68 E N 1.726 122.005 120.200 0.132 0.000 2.248 68 E HA 0.541 4.891 4.350 0.000 0.000 0.267 68 E C -1.539 175.150 176.600 0.149 0.000 0.877 68 E CA -0.893 55.544 56.400 0.061 0.000 0.759 68 E CB 2.990 32.816 29.700 0.209 0.000 1.182 68 E HN 0.572 nan 8.360 nan 0.000 0.418 69 L N 4.095 125.376 121.223 0.096 0.000 2.264 69 L HA 0.396 4.736 4.340 0.000 0.000 0.287 69 L C -0.795 176.171 176.870 0.159 0.000 1.039 69 L CA -0.426 54.490 54.840 0.128 0.000 0.829 69 L CB 0.216 42.320 42.059 0.075 0.000 1.211 69 L HN 0.350 nan 8.230 nan 0.000 0.427 70 L N 4.159 125.469 121.223 0.145 0.000 2.324 70 L HA 0.376 4.716 4.340 0.000 0.000 0.274 70 L C 0.109 177.050 176.870 0.117 0.000 1.012 70 L CA -0.550 54.370 54.840 0.133 0.000 0.859 70 L CB 0.806 42.935 42.059 0.117 0.000 1.224 70 L HN 0.649 nan 8.230 nan 0.000 0.429 71 N N 1.344 120.119 118.700 0.125 0.000 2.725 71 N HA -0.231 4.510 4.740 0.000 0.000 0.251 71 N C -0.261 175.317 175.510 0.114 0.000 1.031 71 N CA 0.405 53.518 53.050 0.105 0.000 0.720 71 N CB -0.526 38.005 38.487 0.073 0.000 0.930 71 N HN 0.597 nan 8.380 nan 0.000 0.543 72 E N 0.773 121.074 120.200 0.168 0.000 2.146 72 E HA 0.300 4.651 4.350 0.000 0.000 0.282 72 E C -0.809 175.920 176.600 0.215 0.000 0.989 72 E CA -0.231 56.278 56.400 0.182 0.000 0.799 72 E CB 0.941 30.762 29.700 0.202 0.000 1.088 72 E HN 0.119 nan 8.360 nan 0.000 0.397 73 T N 3.964 118.602 114.554 0.141 0.000 2.795 73 T HA 0.448 4.799 4.350 0.000 0.000 0.282 73 T C -0.767 174.007 174.700 0.123 0.000 0.980 73 T CA -0.619 61.544 62.100 0.106 0.000 1.012 73 T CB 0.972 69.874 68.868 0.057 0.000 0.936 73 T HN 0.256 nan 8.240 nan 0.000 0.457 74 V N 2.748 122.738 119.914 0.128 0.000 2.417 74 V HA 0.673 4.793 4.120 0.000 0.000 0.291 74 V C 0.416 176.550 176.094 0.066 0.000 1.024 74 V CA -1.239 61.136 62.300 0.125 0.000 0.861 74 V CB 1.309 33.250 31.823 0.196 0.000 0.985 74 V HN 1.072 nan 8.190 nan 0.000 0.436 75 A N 6.304 129.156 122.820 0.053 0.000 2.409 75 A HA 0.731 5.051 4.320 0.000 0.000 0.262 75 A C -0.401 177.202 177.584 0.031 0.000 1.113 75 A CA -0.165 51.891 52.037 0.032 0.000 0.790 75 A CB 0.074 19.090 19.000 0.027 0.000 1.046 75 A HN 0.816 nan 8.150 nan 0.000 0.496 76 L N 2.187 123.419 121.223 0.017 0.000 2.331 76 L HA 0.489 4.829 4.340 0.000 0.000 0.275 76 L C 0.558 177.434 176.870 0.010 0.000 1.022 76 L CA -0.860 53.988 54.840 0.013 0.000 0.812 76 L CB 1.667 43.724 42.059 -0.004 0.000 1.257 76 L HN 0.849 nan 8.230 nan 0.000 0.435 77 K N 1.204 121.612 120.400 0.014 0.000 2.174 77 K HA 0.476 4.796 4.320 0.000 0.000 0.275 77 K C 0.098 176.701 176.600 0.005 0.000 1.015 77 K CA -0.462 55.833 56.287 0.012 0.000 0.933 77 K CB 1.421 33.933 32.500 0.020 0.000 1.025 77 K HN 0.689 nan 8.250 nan 0.000 0.463 78 G N 1.948 110.750 108.800 0.003 0.000 2.527 78 G HA2 0.065 4.026 3.960 0.000 0.000 0.248 78 G HA3 0.065 4.026 3.960 0.000 0.000 0.248 78 G C -0.362 174.538 174.900 0.000 0.000 1.231 78 G CA -0.213 44.887 45.100 -0.001 0.000 0.838 78 G HN 0.979 nan 8.290 nan 0.000 0.570 79 D N -1.190 119.208 120.400 -0.004 0.000 2.751 79 D HA -0.185 4.455 4.640 0.000 0.000 0.233 79 D C 0.619 176.919 176.300 -0.000 0.000 1.149 79 D CA 1.662 55.660 54.000 -0.003 0.000 0.682 79 D CB -1.200 39.600 40.800 0.000 0.000 1.068 79 D HN 0.793 nan 8.370 nan 0.000 0.429 80 S N -2.771 112.927 115.700 -0.004 0.000 2.638 80 S HA 0.613 5.083 4.470 0.000 0.000 0.274 80 S C -0.453 174.135 174.600 -0.020 0.000 1.157 80 S CA -0.939 57.263 58.200 0.002 0.000 0.826 80 S CB 2.668 65.881 63.200 0.021 0.000 1.139 80 S HN -0.079 nan 8.310 nan 0.000 0.474 81 V N 2.812 122.714 119.914 -0.019 0.000 2.389 81 V HA 0.333 4.453 4.120 0.000 0.000 0.264 81 V C -0.141 175.894 176.094 -0.098 0.000 1.049 81 V CA -0.479 61.757 62.300 -0.106 0.000 0.932 81 V CB 0.042 31.795 31.823 -0.116 0.000 1.011 81 V HN 0.792 nan 8.190 nan 0.000 0.475 82 N N 4.458 123.068 118.700 -0.150 0.000 2.425 82 N HA 0.352 5.092 4.740 0.000 0.000 0.268 82 N C -1.211 174.198 175.510 -0.168 0.000 0.991 82 N CA -0.368 52.648 53.050 -0.058 0.000 0.931 82 N CB 1.607 40.078 38.487 -0.027 0.000 1.130 82 N HN 0.554 nan 8.380 nan 0.000 0.493 83 Y N 2.376 122.691 120.300 0.025 0.000 2.404 83 Y HA 0.276 4.826 4.550 0.000 0.000 0.344 83 Y C 0.608 176.511 175.900 0.005 0.000 0.970 83 Y CA -0.766 57.326 58.100 -0.012 0.000 1.180 83 Y CB 0.693 39.196 38.460 0.072 0.000 1.138 83 Y HN 0.267 nan 8.280 nan 0.000 0.510 84 I N 4.542 125.047 120.570 -0.108 0.000 2.416 84 I HA 0.146 4.316 4.170 0.000 0.000 0.288 84 I C -0.093 175.825 176.117 -0.332 0.000 1.051 84 I CA -0.467 60.716 61.300 -0.194 0.000 1.375 84 I CB -0.019 37.734 38.000 -0.412 0.000 1.407 84 I HN 0.598 nan 8.210 nan 0.000 0.516 85 H N 3.464 122.527 119.070 -0.010 0.000 2.569 85 H HA 0.709 5.266 4.556 0.000 0.000 0.357 85 H C -0.143 175.379 175.328 0.323 0.000 1.153 85 H CA -0.625 55.516 56.048 0.155 0.000 1.193 85 H CB 1.872 31.704 29.762 0.116 0.000 1.602 85 H HN 0.729 nan 8.280 nan 0.000 0.523 86 A N 2.748 125.874 122.820 0.510 0.000 2.276 86 A HA 0.421 4.741 4.320 0.000 0.000 0.316 86 A C -0.604 177.111 177.584 0.217 0.000 1.229 86 A CA -0.855 51.387 52.037 0.342 0.000 0.851 86 A CB 0.230 19.449 19.000 0.365 0.000 1.165 86 A HN 0.760 nan 8.150 nan 0.000 0.513 87 N N 2.189 120.946 118.700 0.095 0.000 2.407 87 N HA 0.465 5.205 4.740 0.000 0.000 0.277 87 N C -1.473 174.022 175.510 -0.024 0.000 0.995 87 N CA -0.170 52.912 53.050 0.053 0.000 0.903 87 N CB 1.844 40.352 38.487 0.035 0.000 1.218 87 N HN 0.462 nan 8.380 nan 0.000 0.487 88 I N 1.384 121.967 120.570 0.022 0.000 2.355 88 I HA 0.151 4.321 4.170 0.000 0.000 0.288 88 I C -0.128 176.007 176.117 0.031 0.000 0.999 88 I CA -0.320 60.992 61.300 0.020 0.000 1.163 88 I CB 1.153 39.242 38.000 0.149 0.000 1.316 88 I HN 0.271 nan 8.210 nan 0.000 0.454 89 D N 6.517 126.910 120.400 -0.011 0.000 2.454 89 D HA 0.306 4.946 4.640 0.000 0.000 0.247 89 D C 0.664 176.966 176.300 0.003 0.000 1.129 89 D CA -0.328 53.670 54.000 -0.004 0.000 0.877 89 D CB 1.308 42.091 40.800 -0.028 0.000 1.082 89 D HN 0.400 nan 8.370 nan 0.000 0.537 90 L N 2.243 123.496 121.223 0.051 0.000 2.291 90 L HA -0.077 4.263 4.340 0.000 0.000 0.214 90 L C 2.341 179.228 176.870 0.027 0.000 1.120 90 L CA 1.252 56.142 54.840 0.082 0.000 0.799 90 L CB -0.375 41.758 42.059 0.123 0.000 0.925 90 L HN 0.463 nan 8.230 nan 0.000 0.446 91 T N -3.902 110.652 114.554 0.000 0.000 2.995 91 T HA -0.114 4.236 4.350 0.000 0.000 0.269 91 T C 1.202 175.877 174.700 -0.040 0.000 1.091 91 T CA 0.385 62.472 62.100 -0.021 0.000 1.128 91 T CB -0.109 68.746 68.868 -0.021 0.000 0.891 91 T HN 0.102 nan 8.240 nan 0.000 0.492 92 Q N 2.129 121.902 119.800 -0.046 0.000 2.837 92 Q HA 0.264 4.604 4.340 0.000 0.000 0.235 92 Q C 1.084 177.036 176.000 -0.080 0.000 1.348 92 Q CA 0.037 55.801 55.803 -0.065 0.000 0.990 92 Q CB 0.296 28.991 28.738 -0.073 0.000 1.570 92 Q HN 0.458 nan 8.270 nan 0.000 0.575 93 T N 0.444 114.949 114.554 -0.083 0.000 2.665 93 T HA -0.235 4.115 4.350 0.000 0.000 0.268 93 T C 1.636 176.291 174.700 -0.075 0.000 1.035 93 T CA 1.828 63.865 62.100 -0.105 0.000 1.151 93 T CB 0.199 68.968 68.868 -0.164 0.000 0.862 93 T HN 0.620 nan 8.240 nan 0.000 0.438 94 A N 1.851 124.630 122.820 -0.069 0.000 1.897 94 A HA 0.009 4.330 4.320 0.000 0.000 0.215 94 A C 1.236 178.772 177.584 -0.080 0.000 1.181 94 A CA 0.837 52.845 52.037 -0.049 0.000 0.620 94 A CB -0.023 18.951 19.000 -0.044 0.000 0.821 94 A HN 0.500 nan 8.150 nan 0.000 0.443 95 N N -0.236 118.399 118.700 -0.108 0.000 2.790 95 N HA 0.197 4.937 4.740 0.000 0.000 0.256 95 N C -2.537 172.853 175.510 -0.200 0.000 1.409 95 N CA -0.974 51.983 53.050 -0.154 0.000 0.799 95 N CB 1.545 39.964 38.487 -0.114 0.000 1.170 95 N HN 0.231 nan 8.380 nan 0.000 0.507 96 P HA -0.010 nan 4.420 nan 0.000 0.225 96 P C 0.381 177.473 177.300 -0.348 0.000 1.156 96 P CA 0.641 63.553 63.100 -0.315 0.000 0.787 96 P CB 0.741 32.164 31.700 -0.462 0.000 0.802 97 V N 0.825 120.468 119.914 -0.451 0.000 2.459 97 V HA 0.434 4.554 4.120 0.000 0.000 0.295 97 V C 0.300 176.218 176.094 -0.292 0.000 1.029 97 V CA -0.444 61.575 62.300 -0.468 0.000 0.874 97 V CB 1.588 32.888 31.823 -0.871 0.000 0.985 97 V HN 0.172 nan 8.190 nan 0.000 0.438 98 S N 5.216 120.804 115.700 -0.186 0.000 2.599 98 S HA 0.845 5.316 4.470 0.000 0.000 0.287 98 S C -1.102 173.493 174.600 -0.007 0.000 1.105 98 S CA -0.897 57.253 58.200 -0.084 0.000 0.899 98 S CB 1.859 65.028 63.200 -0.052 0.000 1.100 98 S HN 0.452 nan 8.310 nan 0.000 0.482 99 L N 1.996 123.252 121.223 0.056 0.000 2.334 99 L HA 0.819 5.160 4.340 0.000 0.000 0.272 99 L C -0.096 176.850 176.870 0.127 0.000 1.020 99 L CA -0.670 54.258 54.840 0.147 0.000 0.812 99 L CB 2.103 44.286 42.059 0.206 0.000 1.264 99 L HN 1.042 nan 8.230 nan 0.000 0.439 100 S N 0.438 116.234 115.700 0.160 0.000 2.556 100 S HA 0.829 5.299 4.470 0.000 0.000 0.271 100 S C -0.952 173.739 174.600 0.151 0.000 1.135 100 S CA -0.833 57.437 58.200 0.117 0.000 0.858 100 S CB 2.067 65.301 63.200 0.057 0.000 1.114 100 S HN 0.727 nan 8.310 nan 0.000 0.468 101 A N 1.549 124.436 122.820 0.112 0.000 2.271 101 A HA 0.768 5.088 4.320 0.000 0.000 0.317 101 A C -0.223 177.428 177.584 0.112 0.000 1.245 101 A CA -0.592 51.518 52.037 0.121 0.000 0.857 101 A CB 0.423 19.471 19.000 0.081 0.000 1.175 101 A HN 0.827 nan 8.150 nan 0.000 0.512 102 E N 0.677 120.985 120.200 0.180 0.000 2.359 102 E HA 0.392 4.743 4.350 0.000 0.000 0.266 102 E C 0.479 177.210 176.600 0.219 0.000 0.920 102 E CA -0.237 56.240 56.400 0.128 0.000 0.788 102 E CB 1.663 31.353 29.700 -0.017 0.000 1.279 102 E HN 0.658 nan 8.360 nan 0.000 0.438 103 T N -2.047 112.587 114.554 0.134 0.000 3.113 103 T HA 0.349 4.700 4.350 0.000 0.000 0.256 103 T C 0.446 175.234 174.700 0.145 0.000 1.131 103 T CA 0.283 62.481 62.100 0.162 0.000 1.074 103 T CB 0.106 69.020 68.868 0.077 0.000 0.944 103 T HN 0.426 nan 8.240 nan 0.000 0.516 104 A N 0.925 123.725 122.820 -0.033 0.000 2.606 104 A HA 0.621 4.941 4.320 0.000 0.000 0.293 104 A C -0.954 176.299 177.584 -0.552 0.000 1.082 104 A CA -0.951 50.798 52.037 -0.479 0.000 0.685 104 A CB 0.823 19.678 19.000 -0.243 0.000 1.284 104 A HN 0.111 nan 8.150 nan 0.000 0.408 105 N N 1.574 119.750 118.700 -0.874 0.000 2.400 105 N HA 0.039 4.779 4.740 0.000 0.000 0.267 105 N C -0.573 174.936 175.510 -0.002 0.000 1.208 105 N CA 0.182 53.060 53.050 -0.288 0.000 0.951 105 N CB -0.030 38.297 38.487 -0.265 0.000 1.227 105 N HN 0.496 nan 8.380 nan 0.000 0.488 106 N N 1.403 120.276 118.700 0.287 0.000 2.321 106 N HA 0.030 4.770 4.740 0.000 0.000 0.242 106 N C -0.566 175.040 175.510 0.160 0.000 1.141 106 N CA -0.116 52.995 53.050 0.101 0.000 0.864 106 N CB 0.232 38.662 38.487 -0.094 0.000 1.100 106 N HN 0.280 nan 8.380 nan 0.000 0.510 107 S N 2.052 117.882 115.700 0.216 0.000 2.575 107 S HA -0.050 4.420 4.470 0.000 0.000 0.295 107 S C 1.385 176.047 174.600 0.103 0.000 1.267 107 S CA -0.014 58.286 58.200 0.167 0.000 1.074 107 S CB 0.269 63.542 63.200 0.121 0.000 0.829 107 S HN 0.543 nan 8.310 nan 0.000 0.497 108 N N 1.648 120.406 118.700 0.097 0.000 2.197 108 N HA 0.150 4.891 4.740 0.000 0.000 0.201 108 N C 0.965 176.507 175.510 0.052 0.000 1.148 108 N CA 0.453 53.538 53.050 0.057 0.000 0.883 108 N CB -0.325 38.184 38.487 0.035 0.000 1.012 108 N HN 0.761 nan 8.380 nan 0.000 0.507 109 G N 0.316 109.169 108.800 0.087 0.000 2.233 109 G HA2 -0.277 3.683 3.960 0.000 0.000 0.270 109 G HA3 -0.277 3.683 3.960 0.000 0.000 0.270 109 G C -0.191 174.701 174.900 -0.013 0.000 1.011 109 G CA 0.536 45.700 45.100 0.107 0.000 0.762 109 G HN 0.327 nan 8.290 nan 0.000 0.511 110 V N 0.983 120.854 119.914 -0.072 0.000 2.585 110 V HA 0.167 4.287 4.120 0.000 0.000 0.296 110 V C 0.831 176.620 176.094 -0.509 0.000 1.035 110 V CA 0.129 62.318 62.300 -0.185 0.000 1.084 110 V CB 1.487 33.252 31.823 -0.097 0.000 0.953 110 V HN 0.404 nan 8.190 nan 0.000 0.483 111 D N 5.367 125.402 120.400 -0.608 0.000 2.435 111 D HA 0.065 4.705 4.640 0.000 0.000 0.230 111 D C 1.077 177.100 176.300 -0.462 0.000 1.215 111 D CA -0.427 52.980 54.000 -0.988 0.000 0.947 111 D CB 0.574 41.080 40.800 -0.490 0.000 1.048 111 D HN 0.497 nan 8.370 nan 0.000 0.512 112 I N 0.807 121.164 120.570 -0.354 0.000 3.291 112 I HA -0.020 4.150 4.170 0.000 0.000 0.279 112 I C 0.500 176.630 176.117 0.022 0.000 1.294 112 I CA 0.433 61.692 61.300 -0.068 0.000 1.428 112 I CB -0.347 37.674 38.000 0.035 0.000 1.070 112 I HN 0.107 nan 8.210 nan 0.000 0.478 113 N N 1.906 120.649 118.700 0.071 0.000 2.405 113 N HA -0.003 4.737 4.740 0.000 0.000 0.175 113 N C 1.030 176.575 175.510 0.059 0.000 1.051 113 N CA 0.526 53.638 53.050 0.103 0.000 0.899 113 N CB 0.031 38.623 38.487 0.174 0.000 1.000 113 N HN 0.521 nan 8.380 nan 0.000 0.451 114 N N -0.396 118.324 118.700 0.032 0.000 2.227 114 N HA 0.141 4.881 4.740 0.000 0.000 0.196 114 N C 0.694 176.201 175.510 -0.005 0.000 1.142 114 N CA 0.198 53.259 53.050 0.018 0.000 0.887 114 N CB 1.924 40.427 38.487 0.027 0.000 1.022 114 N HN 0.098 nan 8.380 nan 0.000 0.500 115 G N -0.071 108.714 108.800 -0.026 0.000 2.827 115 G HA2 0.455 4.416 3.960 0.000 0.000 0.296 115 G HA3 0.455 4.416 3.960 0.000 0.000 0.296 115 G C -0.964 173.919 174.900 -0.029 0.000 1.362 115 G CA -0.288 44.794 45.100 -0.029 0.000 0.809 115 G HN 0.081 nan 8.290 nan 0.000 0.522 116 S N -1.719 113.965 115.700 -0.027 0.000 2.713 116 S HA 0.919 5.389 4.470 0.000 0.000 0.283 116 S C 0.389 174.971 174.600 -0.030 0.000 1.161 116 S CA 0.247 58.435 58.200 -0.021 0.000 0.999 116 S CB 1.470 64.661 63.200 -0.014 0.000 1.039 116 S HN 2.635 nan 8.310 nan 0.000 0.548 117 G N -0.981 107.806 108.800 -0.021 0.000 2.423 117 G HA2 0.196 4.156 3.960 0.000 0.000 0.684 117 G HA3 0.196 4.156 3.960 0.000 0.000 0.684 117 G C -1.451 173.441 174.900 -0.014 0.000 1.309 117 G CA -0.518 44.568 45.100 -0.023 0.000 0.950 117 G HN 1.340 nan 8.290 nan 0.000 0.587 118 V N 0.844 120.753 119.914 -0.010 0.000 2.370 118 V HA 0.589 4.709 4.120 0.000 0.000 0.279 118 V C 0.530 176.633 176.094 0.015 0.000 1.029 118 V CA -0.605 61.698 62.300 0.005 0.000 0.870 118 V CB 1.257 33.080 31.823 -0.000 0.000 0.984 118 V HN 1.005 nan 8.190 nan 0.000 0.451 119 L N 6.417 127.664 121.223 0.040 0.000 2.319 119 L HA 0.452 4.792 4.340 0.000 0.000 0.280 119 L C -0.046 176.887 176.870 0.105 0.000 1.099 119 L CA 0.377 55.260 54.840 0.071 0.000 0.828 119 L CB 0.467 42.596 42.059 0.116 0.000 1.150 119 L HN 0.571 nan 8.230 nan 0.000 0.442 120 K N 5.058 125.531 120.400 0.121 0.000 2.358 120 K HA 0.683 5.003 4.320 0.000 0.000 0.260 120 K C -1.542 175.201 176.600 0.239 0.000 0.956 120 K CA -0.741 55.653 56.287 0.179 0.000 0.834 120 K CB 2.012 34.592 32.500 0.133 0.000 1.102 120 K HN 0.480 nan 8.250 nan 0.000 0.431 121 V N 0.639 120.722 119.914 0.282 0.000 2.638 121 V HA 0.294 4.414 4.120 0.000 0.000 0.306 121 V C -0.292 175.905 176.094 0.172 0.000 1.052 121 V CA -1.263 61.177 62.300 0.233 0.000 0.885 121 V CB 1.489 33.443 31.823 0.218 0.000 0.999 121 V HN 0.917 nan 8.190 nan 0.000 0.424 122 C N 5.910 125.176 119.300 -0.057 0.000 2.514 122 C HA 0.628 5.088 4.460 0.000 0.000 0.392 122 C C 1.160 176.145 174.990 -0.008 0.000 1.294 122 C CA 0.007 58.824 59.018 -0.336 0.000 1.957 122 C CB -0.674 26.800 27.740 -0.443 0.000 2.541 122 C HN 1.020 nan 8.230 nan 0.000 0.569 123 F N 1.725 121.616 119.950 -0.097 0.000 2.831 123 F HA 0.532 5.059 4.527 0.000 0.000 0.334 123 F C -0.078 175.704 175.800 -0.030 0.000 1.071 123 F CA -0.380 57.590 58.000 -0.050 0.000 1.172 123 F CB -0.010 38.957 39.000 -0.054 0.000 1.054 123 F HN 0.356 nan 8.300 nan 0.000 0.572 124 D N 0.896 120.950 120.400 -0.576 0.000 2.756 124 D HA 0.558 5.198 4.640 0.000 0.000 0.226 124 D C -1.194 174.933 176.300 -0.287 0.000 1.186 124 D CA -0.233 53.550 54.000 -0.363 0.000 0.845 124 D CB 3.020 43.572 40.800 -0.413 0.000 1.610 124 D HN 0.104 nan 8.370 nan 0.000 0.465 125 I N 1.670 122.112 120.570 -0.213 0.000 2.439 125 I HA 0.394 4.564 4.170 0.000 0.000 0.285 125 I C -0.771 175.212 176.117 -0.223 0.000 1.021 125 I CA -0.891 60.227 61.300 -0.303 0.000 1.091 125 I CB 1.968 39.756 38.000 -0.354 0.000 1.242 125 I HN -0.041 nan 8.210 nan 0.000 0.439 126 V N 4.630 124.414 119.914 -0.216 0.000 2.444 126 V HA 0.415 4.535 4.120 0.000 0.000 0.294 126 V C 0.000 176.013 176.094 -0.135 0.000 1.022 126 V CA -0.447 61.769 62.300 -0.140 0.000 0.850 126 V CB 1.868 33.631 31.823 -0.099 0.000 0.992 126 V HN 0.694 nan 8.190 nan 0.000 0.426 127 T N 3.710 118.198 114.554 -0.109 0.000 2.795 127 T HA 0.591 4.941 4.350 0.000 0.000 0.282 127 T C 0.261 174.926 174.700 -0.058 0.000 0.980 127 T CA -0.385 61.663 62.100 -0.087 0.000 1.012 127 T CB 1.352 70.172 68.868 -0.081 0.000 0.936 127 T HN 0.894 nan 8.240 nan 0.000 0.457 128 T N -0.207 114.320 114.554 -0.044 0.000 2.940 128 T HA 0.737 5.088 4.350 0.000 0.000 0.288 128 T C 0.631 175.317 174.700 -0.023 0.000 1.033 128 T CA -0.863 61.218 62.100 -0.032 0.000 1.033 128 T CB 1.556 70.409 68.868 -0.025 0.000 1.079 128 T HN 0.546 nan 8.240 nan 0.000 0.496 129 S N 0.609 116.298 115.700 -0.019 0.000 2.521 129 S HA 0.569 5.040 4.470 0.000 0.000 0.278 129 S C 1.833 176.427 174.600 -0.010 0.000 1.140 129 S CA -0.195 57.996 58.200 -0.014 0.000 1.028 129 S CB -0.129 63.063 63.200 -0.013 0.000 1.203 129 S HN 1.093 nan 8.310 nan 0.000 0.491 130 G N -0.217 108.579 108.800 -0.008 0.000 2.484 130 G HA2 0.077 4.038 3.960 0.000 0.000 0.218 130 G HA3 0.077 4.038 3.960 0.000 0.000 0.218 130 G C 1.127 176.023 174.900 -0.006 0.000 1.130 130 G CA 1.191 46.288 45.100 -0.005 0.000 0.784 130 G HN 1.002 nan 8.290 nan 0.000 0.543 131 T N -4.275 110.274 114.554 -0.008 0.000 3.009 131 T HA 0.516 4.866 4.350 0.000 0.000 0.267 131 T C 0.753 175.446 174.700 -0.012 0.000 0.942 131 T CA 0.649 62.744 62.100 -0.008 0.000 0.883 131 T CB 1.342 70.206 68.868 -0.007 0.000 1.192 131 T HN 0.573 nan 8.240 nan 0.000 0.524 132 G N 0.536 109.327 108.800 -0.015 0.000 2.663 132 G HA2 0.547 4.507 3.960 0.000 0.000 0.299 132 G HA3 0.547 4.507 3.960 0.000 0.000 0.299 132 G C -1.810 173.075 174.900 -0.025 0.000 1.372 132 G CA -0.597 44.491 45.100 -0.020 0.000 0.781 132 G HN 0.179 nan 8.290 nan 0.000 0.491 133 V N 0.904 120.799 119.914 -0.032 0.000 2.498 133 V HA 0.391 4.511 4.120 0.000 0.000 0.279 133 V C 1.411 177.484 176.094 -0.035 0.000 1.048 133 V CA 0.657 62.933 62.300 -0.039 0.000 0.967 133 V CB 1.121 32.914 31.823 -0.051 0.000 0.988 133 V HN 1.051 nan 8.190 nan 0.000 0.473 134 T N -0.441 114.092 114.554 -0.036 0.000 3.000 134 T HA 0.213 4.564 4.350 0.000 0.000 0.248 134 T C 0.540 175.220 174.700 -0.035 0.000 1.034 134 T CA 0.458 62.540 62.100 -0.031 0.000 1.060 134 T CB 0.326 69.178 68.868 -0.027 0.000 0.983 134 T HN 0.782 nan 8.240 nan 0.000 0.482 135 S N 1.020 116.694 115.700 -0.044 0.000 2.547 135 S HA 0.634 5.104 4.470 0.000 0.000 0.270 135 S C -0.979 173.585 174.600 -0.060 0.000 1.150 135 S CA -0.613 57.558 58.200 -0.047 0.000 0.850 135 S CB 1.826 64.999 63.200 -0.044 0.000 1.118 135 S HN 0.664 nan 8.310 nan 0.000 0.461 136 T N -1.024 113.498 114.554 -0.055 0.000 2.916 136 T HA 0.745 5.095 4.350 0.000 0.000 0.298 136 T C -1.185 173.485 174.700 -0.050 0.000 1.031 136 T CA -0.724 61.340 62.100 -0.060 0.000 0.993 136 T CB 1.772 70.612 68.868 -0.047 0.000 1.045 136 T HN 0.856 nan 8.240 nan 0.000 0.454 137 K N 3.135 123.497 120.400 -0.063 0.000 2.507 137 K HA 0.527 4.847 4.320 0.000 0.000 0.252 137 K C -2.835 173.742 176.600 -0.039 0.000 0.943 137 K CA -2.285 53.974 56.287 -0.047 0.000 0.808 137 K CB 1.919 34.386 32.500 -0.055 0.000 1.142 137 K HN 0.412 nan 8.250 nan 0.000 0.426 138 P HA 0.064 nan 4.420 nan 0.000 0.275 138 P C -0.181 177.125 177.300 0.010 0.000 1.228 138 P CA -0.377 62.732 63.100 0.015 0.000 0.786 138 P CB 0.625 32.343 31.700 0.029 0.000 0.927 139 I N 2.526 123.110 120.570 0.024 0.000 2.588 139 I HA 0.020 4.190 4.170 0.000 0.000 0.283 139 I C 1.270 177.408 176.117 0.035 0.000 1.119 139 I CA -0.411 60.909 61.300 0.033 0.000 1.419 139 I CB 0.964 38.990 38.000 0.045 0.000 1.394 139 I HN 0.146 nan 8.210 nan 0.000 0.562 140 V N 7.643 127.572 119.914 0.026 0.000 2.720 140 V HA -0.102 4.018 4.120 0.000 0.000 0.307 140 V C 0.446 176.551 176.094 0.018 0.000 1.071 140 V CA 0.188 62.499 62.300 0.017 0.000 1.199 140 V CB 0.493 32.325 31.823 0.015 0.000 0.900 140 V HN 0.748 nan 8.190 nan 0.000 0.494 141 Q N 4.472 124.275 119.800 0.005 0.000 2.360 141 Q HA 0.344 4.685 4.340 0.000 0.000 0.254 141 Q C -0.419 175.578 176.000 -0.004 0.000 0.975 141 Q CA -0.213 55.589 55.803 -0.002 0.000 0.912 141 Q CB 1.255 29.981 28.738 -0.019 0.000 1.212 141 Q HN 0.778 nan 8.270 nan 0.000 0.452 142 T N 1.821 116.375 114.554 0.000 0.000 2.744 142 T HA 0.261 4.611 4.350 0.000 0.000 0.291 142 T C -0.054 174.641 174.700 -0.008 0.000 0.957 142 T CA -0.384 61.716 62.100 -0.001 0.000 1.002 142 T CB 0.861 69.733 68.868 0.007 0.000 0.919 142 T HN 0.315 nan 8.240 nan 0.000 0.468 143 S N 3.026 118.721 115.700 -0.009 0.000 2.410 143 S HA 0.335 4.805 4.470 0.000 0.000 0.304 143 S C 0.310 174.905 174.600 -0.009 0.000 1.095 143 S CA -0.694 57.498 58.200 -0.012 0.000 1.089 143 S CB 0.617 63.809 63.200 -0.013 0.000 0.968 143 S HN 0.638 nan 8.310 nan 0.000 0.480 144 T N 5.369 119.917 114.554 -0.010 0.000 2.832 144 T HA 0.464 4.814 4.350 0.000 0.000 0.313 144 T C -0.101 174.594 174.700 -0.008 0.000 1.035 144 T CA -0.264 61.831 62.100 -0.007 0.000 0.950 144 T CB -0.204 68.660 68.868 -0.006 0.000 0.984 144 T HN 0.357 nan 8.240 nan 0.000 0.486 145 L N 2.003 123.222 121.223 -0.006 0.000 2.286 145 L HA 0.604 4.944 4.340 0.000 0.000 0.265 145 L C 1.043 177.910 176.870 -0.005 0.000 1.012 145 L CA -0.947 53.889 54.840 -0.006 0.000 0.818 145 L CB 1.556 43.611 42.059 -0.008 0.000 1.337 145 L HN 0.366 nan 8.230 nan 0.000 0.438 146 D N -0.531 119.866 120.400 -0.005 0.000 2.844 146 D HA 0.040 4.681 4.640 0.000 0.000 0.271 146 D C 0.117 176.414 176.300 -0.005 0.000 1.386 146 D CA 0.515 54.513 54.000 -0.004 0.000 1.053 146 D CB 0.689 41.487 40.800 -0.003 0.000 1.107 146 D HN 0.298 nan 8.370 nan 0.000 0.395 147 S N -0.132 115.564 115.700 -0.006 0.000 2.519 147 S HA 0.619 5.089 4.470 0.000 0.000 0.309 147 S C -0.707 173.888 174.600 -0.008 0.000 1.100 147 S CA -0.704 57.492 58.200 -0.007 0.000 1.059 147 S CB 0.299 63.495 63.200 -0.007 0.000 1.008 147 S HN 0.185 nan 8.310 nan 0.000 0.478 148 I N 3.405 123.970 120.570 -0.009 0.000 2.441 148 I HA 0.406 4.576 4.170 0.000 0.000 0.295 148 I C -0.018 176.092 176.117 -0.011 0.000 0.994 148 I CA -0.552 60.742 61.300 -0.010 0.000 1.144 148 I CB 2.108 40.102 38.000 -0.010 0.000 1.314 148 I HN 0.566 nan 8.210 nan 0.000 0.445 149 S N 5.733 121.427 115.700 -0.011 0.000 2.478 149 S HA 0.703 5.173 4.470 0.000 0.000 0.312 149 S C -1.108 173.484 174.600 -0.012 0.000 1.094 149 S CA -0.478 57.715 58.200 -0.012 0.000 1.081 149 S CB 1.379 64.572 63.200 -0.011 0.000 1.007 149 S HN 0.426 nan 8.310 nan 0.000 0.475 150 V N 5.264 125.170 119.914 -0.013 0.000 2.971 150 V HA 0.504 4.624 4.120 0.000 0.000 0.309 150 V C -0.116 175.970 176.094 -0.013 0.000 1.130 150 V CA -0.702 61.590 62.300 -0.013 0.000 0.964 150 V CB 2.305 34.120 31.823 -0.013 0.000 1.029 150 V HN 0.998 nan 8.190 nan 0.000 0.427 151 N N 2.109 120.802 118.700 -0.013 0.000 2.124 151 N HA 0.102 4.842 4.740 0.000 0.000 0.188 151 N C -0.167 175.335 175.510 -0.013 0.000 1.045 151 N CA 1.042 54.085 53.050 -0.013 0.000 0.846 151 N CB 0.143 38.624 38.487 -0.011 0.000 1.020 151 N HN 0.720 nan 8.380 nan 0.000 0.432 152 D N -0.169 120.224 120.400 -0.012 0.000 2.671 152 D HA 0.326 4.966 4.640 0.000 0.000 0.232 152 D C -0.658 175.635 176.300 -0.011 0.000 1.114 152 D CA -0.308 53.686 54.000 -0.011 0.000 0.858 152 D CB 2.848 43.642 40.800 -0.010 0.000 1.544 152 D HN -0.034 nan 8.370 nan 0.000 0.471 153 M N 1.065 120.658 119.600 -0.011 0.000 2.386 153 M HA 0.330 4.810 4.480 0.000 0.000 0.293 153 M C -1.626 174.669 176.300 -0.009 0.000 1.120 153 M CA -0.379 54.915 55.300 -0.010 0.000 0.909 153 M CB 2.456 35.050 32.600 -0.011 0.000 1.661 153 M HN 0.269 nan 8.290 nan 0.000 0.452 154 T N 3.555 118.103 114.554 -0.009 0.000 2.824 154 T HA 0.718 5.069 4.350 0.000 0.000 0.282 154 T C -1.652 173.044 174.700 -0.008 0.000 0.993 154 T CA -0.467 61.629 62.100 -0.008 0.000 0.967 154 T CB 1.058 69.921 68.868 -0.007 0.000 0.960 154 T HN 0.495 nan 8.240 nan 0.000 0.441 155 V N 5.236 125.146 119.914 -0.007 0.000 2.448 155 V HA 0.384 4.504 4.120 0.000 0.000 0.295 155 V C 1.175 177.266 176.094 -0.005 0.000 1.025 155 V CA -0.383 61.914 62.300 -0.006 0.000 0.859 155 V CB 1.631 33.451 31.823 -0.005 0.000 0.988 155 V HN 1.079 nan 8.190 nan 0.000 0.431 156 S N 2.668 118.364 115.700 -0.006 0.000 2.486 156 S HA 0.149 4.619 4.470 0.000 0.000 0.220 156 S C 1.260 175.858 174.600 -0.004 0.000 1.011 156 S CA 0.506 58.702 58.200 -0.006 0.000 0.921 156 S CB 0.444 63.640 63.200 -0.007 0.000 0.785 156 S HN 0.834 nan 8.310 nan 0.000 0.517 157 G N 0.842 109.640 108.800 -0.004 0.000 2.766 157 G HA2 0.588 4.548 3.960 0.000 0.000 0.206 157 G HA3 0.588 4.548 3.960 0.000 0.000 0.206 157 G C -0.320 174.579 174.900 -0.001 0.000 2.072 157 G CA -0.109 44.989 45.100 -0.002 0.000 0.798 157 G HN 0.447 nan 8.290 nan 0.000 0.703 158 S N -0.991 114.709 115.700 -0.001 0.000 2.541 158 S HA 0.546 5.016 4.470 0.000 0.000 0.271 158 S C -1.117 173.483 174.600 -0.000 0.000 1.133 158 S CA -0.462 57.738 58.200 0.000 0.000 0.876 158 S CB 1.551 64.752 63.200 0.002 0.000 1.105 158 S HN 0.340 nan 8.310 nan 0.000 0.470 159 I N 2.177 122.746 120.570 -0.001 0.000 2.353 159 I HA 0.325 4.496 4.170 0.000 0.000 0.293 159 I C -0.387 175.730 176.117 0.000 0.000 0.992 159 I CA -0.387 60.912 61.300 -0.001 0.000 1.268 159 I CB 1.300 39.298 38.000 -0.003 0.000 1.387 159 I HN 0.532 nan 8.210 nan 0.000 0.478 160 D N 6.014 126.414 120.400 0.000 0.000 2.349 160 D HA 0.461 5.102 4.640 0.000 0.000 0.232 160 D C -0.645 175.655 176.300 -0.000 0.000 1.071 160 D CA -0.322 53.679 54.000 0.002 0.000 0.832 160 D CB 1.224 42.027 40.800 0.004 0.000 1.086 160 D HN 0.313 nan 8.370 nan 0.000 0.504 161 V N 1.573 121.486 119.914 -0.001 0.000 2.994 161 V HA 0.783 4.903 4.120 0.000 0.000 0.318 161 V C -2.438 173.653 176.094 -0.004 0.000 1.085 161 V CA -2.169 60.128 62.300 -0.005 0.000 0.998 161 V CB 1.167 32.985 31.823 -0.008 0.000 1.063 161 V HN 0.395 nan 8.190 nan 0.000 0.447 162 P HA 0.364 nan 4.420 nan 0.000 0.268 162 P C -0.942 176.353 177.300 -0.010 0.000 1.205 162 P CA 0.036 63.131 63.100 -0.008 0.000 0.771 162 P CB 0.731 32.422 31.700 -0.015 0.000 0.858 163 V N 3.797 123.714 119.914 0.004 0.000 2.483 163 V HA 0.330 4.451 4.120 0.000 0.000 0.297 163 V C -0.046 176.072 176.094 0.040 0.000 1.027 163 V CA -0.520 61.789 62.300 0.016 0.000 0.855 163 V CB 1.452 33.291 31.823 0.026 0.000 0.995 163 V HN 0.487 nan 8.190 nan 0.000 0.424 164 Q N 1.631 121.466 119.800 0.058 0.000 2.345 164 Q HA 0.703 5.044 4.340 0.000 0.000 0.268 164 Q C -0.928 175.266 176.000 0.323 0.000 1.054 164 Q CA -0.541 55.357 55.803 0.157 0.000 0.835 164 Q CB 2.725 31.522 28.738 0.098 0.000 1.339 164 Q HN 0.761 nan 8.270 nan 0.000 0.447 165 T N 1.790 116.535 114.554 0.318 0.000 2.893 165 T HA 0.652 5.002 4.350 0.000 0.000 0.293 165 T C -1.656 173.076 174.700 0.054 0.000 1.027 165 T CA -0.514 61.709 62.100 0.206 0.000 0.988 165 T CB 1.162 70.090 68.868 0.100 0.000 1.043 165 T HN 0.400 nan 8.240 nan 0.000 0.461 166 L N 2.356 123.455 121.223 -0.207 0.000 2.482 166 L HA 0.676 5.017 4.340 0.000 0.000 0.263 166 L C -0.852 175.887 176.870 -0.218 0.000 0.957 166 L CA -0.095 54.538 54.840 -0.347 0.000 0.836 166 L CB 2.390 43.915 42.059 -0.891 0.000 1.324 166 L HN 0.610 nan 8.230 nan 0.000 0.406 167 T N 3.906 118.394 114.554 -0.110 0.000 2.767 167 T HA 0.661 5.011 4.350 0.000 0.000 0.284 167 T C -0.765 173.919 174.700 -0.027 0.000 0.973 167 T CA -0.362 61.712 62.100 -0.042 0.000 0.996 167 T CB 1.369 70.232 68.868 -0.009 0.000 0.927 167 T HN 0.358 nan 8.240 nan 0.000 0.456 168 V N 3.913 123.833 119.914 0.010 0.000 2.409 168 V HA 0.305 4.426 4.120 0.000 0.000 0.291 168 V C 0.012 176.155 176.094 0.082 0.000 1.020 168 V CA -0.938 61.389 62.300 0.044 0.000 0.848 168 V CB 1.683 33.539 31.823 0.055 0.000 0.990 168 V HN 0.776 nan 8.190 nan 0.000 0.430 169 E N 3.742 123.987 120.200 0.075 0.000 1.893 169 E HA 0.274 4.624 4.350 0.000 0.000 0.269 169 E C 1.007 177.664 176.600 0.094 0.000 1.129 169 E CA -0.075 56.373 56.400 0.080 0.000 0.904 169 E CB 1.386 31.121 29.700 0.058 0.000 1.077 169 E HN 0.768 nan 8.360 nan 0.000 0.407 170 A N 2.582 125.469 122.820 0.111 0.000 2.168 170 A HA 0.250 4.570 4.320 0.000 0.000 0.215 170 A C 1.109 178.752 177.584 0.098 0.000 1.152 170 A CA 0.898 53.007 52.037 0.121 0.000 0.716 170 A CB -0.106 18.978 19.000 0.141 0.000 0.794 170 A HN 0.685 nan 8.150 nan 0.000 0.465 171 G N -1.502 107.339 108.800 0.068 0.000 2.587 171 G HA2 0.051 4.011 3.960 0.000 0.000 0.686 171 G HA3 0.051 4.011 3.960 0.000 0.000 0.686 171 G C -0.068 174.825 174.900 -0.011 0.000 1.236 171 G CA -0.264 44.857 45.100 0.036 0.000 0.820 171 G HN 0.687 nan 8.290 nan 0.000 0.645 172 N N -0.827 117.852 118.700 -0.036 0.000 2.753 172 N HA -0.240 4.500 4.740 0.000 0.000 0.251 172 N C 1.693 177.144 175.510 -0.098 0.000 1.097 172 N CA 2.873 55.867 53.050 -0.093 0.000 0.786 172 N CB -1.080 37.302 38.487 -0.176 0.000 1.137 172 N HN 2.661 nan 8.380 nan 0.000 0.566 173 G N -0.422 108.352 108.800 -0.043 0.000 2.213 173 G HA2 -0.304 3.657 3.960 0.000 0.000 0.236 173 G HA3 -0.304 3.657 3.960 0.000 0.000 0.236 173 G C -0.037 174.869 174.900 0.012 0.000 0.991 173 G CA 0.347 45.434 45.100 -0.021 0.000 0.629 173 G HN 0.429 nan 8.290 nan 0.000 0.517 174 L N 1.175 122.401 121.223 0.006 0.000 2.397 174 L HA 0.733 5.074 4.340 0.000 0.000 0.271 174 L C 0.204 177.157 176.870 0.139 0.000 1.148 174 L CA 0.035 54.916 54.840 0.068 0.000 0.825 174 L CB 1.293 43.384 42.059 0.052 0.000 1.117 174 L HN 0.317 nan 8.230 nan 0.000 0.456 175 Q N 4.351 124.281 119.800 0.216 0.000 2.321 175 Q HA 0.539 4.879 4.340 0.000 0.000 0.270 175 Q C -1.757 174.432 176.000 0.314 0.000 1.032 175 Q CA -0.612 55.333 55.803 0.237 0.000 0.784 175 Q CB 1.508 30.392 28.738 0.244 0.000 1.264 175 Q HN 0.688 nan 8.270 nan 0.000 0.448 176 L N 2.702 124.070 121.223 0.241 0.000 2.317 176 L HA 0.497 4.837 4.340 0.000 0.000 0.281 176 L C -0.348 176.604 176.870 0.135 0.000 1.024 176 L CA -0.682 54.274 54.840 0.194 0.000 0.810 176 L CB 1.717 43.867 42.059 0.152 0.000 1.240 176 L HN 0.535 nan 8.230 nan 0.000 0.427 177 Q N 3.854 123.734 119.800 0.134 0.000 2.357 177 Q HA 0.467 4.807 4.340 0.000 0.000 0.266 177 Q C -1.718 174.297 176.000 0.026 0.000 1.021 177 Q CA -0.808 55.051 55.803 0.094 0.000 0.784 177 Q CB 1.823 30.679 28.738 0.197 0.000 1.243 177 Q HN 0.502 nan 8.270 nan 0.000 0.465 178 L N 2.616 123.818 121.223 -0.035 0.000 2.307 178 L HA 0.521 4.861 4.340 0.000 0.000 0.284 178 L C -0.029 176.905 176.870 0.106 0.000 1.023 178 L CA -0.194 54.647 54.840 0.002 0.000 0.810 178 L CB 2.064 44.078 42.059 -0.076 0.000 1.231 178 L HN 0.439 nan 8.230 nan 0.000 0.423 179 T N 2.776 117.420 114.554 0.151 0.000 2.815 179 T HA 0.358 4.709 4.350 0.000 0.000 0.289 179 T C -0.547 174.237 174.700 0.141 0.000 1.000 179 T CA -0.690 61.512 62.100 0.171 0.000 0.958 179 T CB 1.057 69.971 68.868 0.076 0.000 0.944 179 T HN 0.416 nan 8.240 nan 0.000 0.442 180 K N 3.429 123.924 120.400 0.159 0.000 2.206 180 K HA 0.499 4.820 4.320 0.000 0.000 0.264 180 K C -0.782 175.781 176.600 -0.063 0.000 0.967 180 K CA -0.762 55.487 56.287 -0.062 0.000 0.844 180 K CB 0.732 32.996 32.500 -0.392 0.000 1.099 180 K HN 0.416 nan 8.250 nan 0.000 0.441 181 K N 2.828 123.189 120.400 -0.064 0.000 2.316 181 K HA 0.174 4.494 4.320 0.000 0.000 0.251 181 K C -0.333 176.243 176.600 -0.041 0.000 0.934 181 K CA -0.970 55.293 56.287 -0.039 0.000 0.802 181 K CB 1.426 33.916 32.500 -0.017 0.000 1.171 181 K HN 0.798 nan 8.250 nan 0.000 0.426 182 N N 1.815 120.493 118.700 -0.036 0.000 2.714 182 N HA -0.247 4.493 4.740 0.000 0.000 0.250 182 N C -0.409 175.071 175.510 -0.049 0.000 1.117 182 N CA 1.117 54.147 53.050 -0.034 0.000 0.719 182 N CB -1.249 37.226 38.487 -0.021 0.000 1.081 182 N HN 0.905 nan 8.380 nan 0.000 0.557 183 N N -1.235 117.418 118.700 -0.078 0.000 2.710 183 N HA -0.249 4.491 4.740 0.000 0.000 0.249 183 N C 0.024 175.487 175.510 -0.079 0.000 1.059 183 N CA 1.744 54.731 53.050 -0.104 0.000 0.720 183 N CB -0.849 37.591 38.487 -0.079 0.000 0.983 183 N HN 0.812 nan 8.380 nan 0.000 0.544 184 D N -1.913 118.450 120.400 -0.061 0.000 2.712 184 D HA 0.139 4.779 4.640 0.000 0.000 0.181 184 D C -0.561 175.770 176.300 0.051 0.000 1.434 184 D CA -0.136 53.868 54.000 0.007 0.000 1.446 184 D CB -0.374 40.433 40.800 0.010 0.000 1.609 184 D HN 0.099 nan 8.370 nan 0.000 0.340 185 L N 2.752 124.006 121.223 0.052 0.000 2.313 185 L HA 0.545 4.886 4.340 0.000 0.000 0.282 185 L C -1.085 175.687 176.870 -0.163 0.000 1.092 185 L CA -0.206 54.637 54.840 0.005 0.000 0.831 185 L CB 1.145 43.238 42.059 0.057 0.000 1.159 185 L HN -0.018 nan 8.230 nan 0.000 0.442 186 V N 6.971 126.667 119.914 -0.364 0.000 2.487 186 V HA 0.474 4.594 4.120 0.000 0.000 0.298 186 V C 0.037 175.914 176.094 -0.362 0.000 1.028 186 V CA -0.553 61.493 62.300 -0.423 0.000 0.860 186 V CB 1.686 33.010 31.823 -0.832 0.000 0.991 186 V HN 0.593 nan 8.190 nan 0.000 0.427 187 I N 4.644 125.107 120.570 -0.178 0.000 2.354 187 I HA 0.474 4.644 4.170 0.000 0.000 0.292 187 I C -0.545 175.513 176.117 -0.098 0.000 0.989 187 I CA -0.794 60.423 61.300 -0.137 0.000 1.188 187 I CB 2.014 39.956 38.000 -0.097 0.000 1.342 187 I HN 0.273 nan 8.210 nan 0.000 0.457 188 V N 7.089 126.924 119.914 -0.132 0.000 2.427 188 V HA 0.431 4.551 4.120 0.000 0.000 0.286 188 V C 0.036 175.924 176.094 -0.344 0.000 1.034 188 V CA -0.653 61.532 62.300 -0.191 0.000 0.893 188 V CB 1.606 33.300 31.823 -0.214 0.000 0.982 188 V HN 0.668 nan 8.190 nan 0.000 0.452 189 R N 3.931 124.274 120.500 -0.263 0.000 2.343 189 R HA 0.544 4.885 4.340 0.000 0.000 0.320 189 R C -1.302 174.776 176.300 -0.370 0.000 0.956 189 R CA -0.414 55.499 56.100 -0.311 0.000 0.836 189 R CB 1.329 31.592 30.300 -0.061 0.000 1.151 189 R HN 0.482 nan 8.270 nan 0.000 0.450 190 F N 3.026 122.814 119.950 -0.270 0.000 2.412 190 F HA 0.407 4.934 4.527 0.000 0.000 0.348 190 F C 0.207 175.694 175.800 -0.523 0.000 1.102 190 F CA -0.028 57.867 58.000 -0.175 0.000 1.196 190 F CB 0.439 39.455 39.000 0.027 0.000 1.144 190 F HN 0.328 nan 8.300 nan 0.000 0.541 191 F N -0.332 119.807 119.950 0.315 0.000 2.726 191 F HA 0.738 5.265 4.527 0.000 0.000 0.324 191 F C 0.680 176.574 175.800 0.157 0.000 1.140 191 F CA -0.566 57.551 58.000 0.196 0.000 0.964 191 F CB 0.991 40.069 39.000 0.129 0.000 1.399 191 F HN 0.711 nan 8.300 nan 0.000 0.491 192 G N 0.664 109.671 108.800 0.345 0.000 2.553 192 G HA2 0.083 4.043 3.960 0.000 0.000 0.242 192 G HA3 0.083 4.043 3.960 0.000 0.000 0.242 192 G C -1.016 173.962 174.900 0.130 0.000 1.277 192 G CA -0.340 44.873 45.100 0.188 0.000 0.910 192 G HN 0.939 nan 8.290 nan 0.000 0.576 193 S N -1.655 114.082 115.700 0.062 0.000 2.541 193 S HA 0.655 5.125 4.470 0.000 0.000 0.271 193 S C -0.402 174.161 174.600 -0.063 0.000 1.133 193 S CA -0.216 57.993 58.200 0.016 0.000 0.876 193 S CB 2.255 65.460 63.200 0.009 0.000 1.105 193 S HN 1.231 nan 8.310 nan 0.000 0.470 194 V N 2.838 122.677 119.914 -0.124 0.000 2.483 194 V HA 0.879 5.000 4.120 0.000 0.000 0.295 194 V C -0.093 175.834 176.094 -0.280 0.000 1.035 194 V CA -0.345 61.786 62.300 -0.281 0.000 0.896 194 V CB 1.495 32.999 31.823 -0.531 0.000 0.986 194 V HN 1.063 nan 8.190 nan 0.000 0.447 195 S N 2.059 117.582 115.700 -0.295 0.000 2.588 195 S HA 0.528 4.999 4.470 0.000 0.000 0.269 195 S C -0.554 173.897 174.600 -0.247 0.000 1.157 195 S CA -0.933 57.115 58.200 -0.253 0.000 0.824 195 S CB 1.189 64.292 63.200 -0.162 0.000 1.126 195 S HN 0.848 nan 8.310 nan 0.000 0.464 196 N N -0.554 118.021 118.700 -0.210 0.000 2.696 196 N HA -0.176 4.565 4.740 0.000 0.000 0.256 196 N C -1.060 174.362 175.510 -0.147 0.000 1.031 196 N CA 0.960 53.924 53.050 -0.143 0.000 0.730 196 N CB -1.362 37.088 38.487 -0.062 0.000 0.894 196 N HN 0.774 nan 8.380 nan 0.000 0.544 197 I N -0.387 119.988 120.570 -0.325 0.000 2.827 197 I HA 0.284 4.454 4.170 0.000 0.000 0.298 197 I C -1.186 174.541 176.117 -0.651 0.000 1.235 197 I CA -0.409 60.644 61.300 -0.411 0.000 1.021 197 I CB 1.783 39.414 38.000 -0.614 0.000 1.259 197 I HN 0.072 nan 8.210 nan 0.000 0.427 198 Q N 4.611 123.827 119.800 -0.974 0.000 2.351 198 Q HA 0.454 4.794 4.340 0.000 0.000 0.273 198 Q C -1.084 174.653 176.000 -0.438 0.000 1.077 198 Q CA -1.187 54.059 55.803 -0.929 0.000 0.843 198 Q CB 1.992 29.777 28.738 -1.588 0.000 1.367 198 Q HN 0.517 nan 8.270 nan 0.000 0.449 199 K N -0.409 119.865 120.400 -0.210 0.000 2.484 199 K HA 0.234 4.554 4.320 0.000 0.000 0.280 199 K C 0.631 176.956 176.600 -0.458 0.000 1.013 199 K CA 0.628 56.815 56.287 -0.166 0.000 1.029 199 K CB 0.030 32.539 32.500 0.015 0.000 0.902 199 K HN 0.833 nan 8.250 nan 0.000 0.481 200 G N 1.901 110.038 108.800 -1.106 0.000 2.176 200 G HA2 -0.228 3.733 3.960 0.000 0.000 0.253 200 G HA3 -0.228 3.733 3.960 0.000 0.000 0.253 200 G C -0.700 174.012 174.900 -0.314 0.000 0.979 200 G CA -0.117 44.269 45.100 -1.190 0.000 0.641 200 G HN 0.629 nan 8.290 nan 0.000 0.530 201 W N 1.898 122.976 121.300 -0.369 0.000 2.272 201 W HA 0.601 5.262 4.660 0.000 0.000 0.318 201 W C 0.326 176.743 176.519 -0.170 0.000 1.255 201 W CA -1.463 55.766 57.345 -0.194 0.000 1.200 201 W CB 0.263 29.645 29.460 -0.131 0.000 1.170 201 W HN -0.002 nan 8.180 nan 0.000 0.549 202 N N 3.647 122.367 118.700 0.033 0.000 2.483 202 N HA 0.087 4.827 4.740 0.000 0.000 0.264 202 N C 0.322 175.854 175.510 0.037 0.000 1.197 202 N CA 0.142 53.186 53.050 -0.010 0.000 0.927 202 N CB 0.433 38.895 38.487 -0.042 0.000 1.065 202 N HN 0.171 nan 8.380 nan 0.000 0.461 203 M N 0.652 120.278 119.600 0.043 0.000 2.248 203 M HA 0.005 4.485 4.480 0.000 0.000 0.337 203 M C 1.390 177.736 176.300 0.077 0.000 1.121 203 M CA 0.048 55.384 55.300 0.060 0.000 1.155 203 M CB 0.373 33.014 32.600 0.068 0.000 1.514 203 M HN 0.539 nan 8.290 nan 0.000 0.452 204 S N 0.113 115.850 115.700 0.061 0.000 2.631 204 S HA 0.190 4.661 4.470 0.000 0.000 0.217 204 S C 0.696 175.352 174.600 0.093 0.000 0.958 204 S CA -0.004 58.234 58.200 0.063 0.000 0.920 204 S CB -0.277 62.933 63.200 0.016 0.000 0.776 204 S HN 0.880 nan 8.310 nan 0.000 0.517 205 G N 0.886 109.761 108.800 0.125 0.000 3.194 205 G HA2 0.496 4.456 3.960 0.000 0.000 0.160 205 G HA3 0.496 4.456 3.960 0.000 0.000 0.160 205 G C -0.704 174.324 174.900 0.213 0.000 1.267 205 G CA -0.545 44.631 45.100 0.127 0.000 0.962 205 G HN 0.291 nan 8.290 nan 0.000 0.612 206 T N 1.236 115.899 114.554 0.182 0.000 2.851 206 T HA 0.242 4.592 4.350 0.000 0.000 0.298 206 T C -0.649 174.269 174.700 0.362 0.000 0.977 206 T CA -0.005 62.224 62.100 0.213 0.000 1.126 206 T CB 0.571 69.513 68.868 0.123 0.000 0.916 206 T HN 0.253 nan 8.240 nan 0.000 0.529 207 W N 2.069 123.390 121.300 0.035 0.000 2.161 207 W HA 0.388 5.048 4.660 0.000 0.000 0.344 207 W C -0.055 176.495 176.519 0.051 0.000 1.262 207 W CA -1.207 56.166 57.345 0.047 0.000 1.270 207 W CB -0.037 29.449 29.460 0.044 0.000 1.126 207 W HN 0.265 nan 8.180 nan 0.000 0.598 208 V N 3.593 123.662 119.914 0.258 0.000 2.521 208 V HA -0.065 4.055 4.120 0.000 0.000 0.286 208 V C 0.339 176.564 176.094 0.219 0.000 1.034 208 V CA -0.444 61.966 62.300 0.184 0.000 1.045 208 V CB -0.107 31.812 31.823 0.159 0.000 0.974 208 V HN 0.307 nan 8.190 nan 0.000 0.480 209 D N 3.429 123.939 120.400 0.183 0.000 2.419 209 D HA 0.037 4.677 4.640 0.000 0.000 0.236 209 D C 1.257 177.713 176.300 0.260 0.000 1.165 209 D CA 0.120 54.244 54.000 0.206 0.000 0.882 209 D CB 0.525 41.440 40.800 0.192 0.000 1.201 209 D HN 0.409 nan 8.370 nan 0.000 0.443 210 R N 1.735 122.359 120.500 0.206 0.000 2.113 210 R HA -0.166 4.174 4.340 0.000 0.000 0.244 210 R C -0.736 175.671 176.300 0.179 0.000 1.142 210 R CA 1.580 57.785 56.100 0.176 0.000 0.953 210 R CB -0.855 29.521 30.300 0.126 0.000 0.860 210 R HN 0.423 nan 8.270 nan 0.000 0.438 211 P HA -0.119 nan 4.420 nan 0.000 0.228 211 P C 0.217 177.489 177.300 -0.047 0.000 1.151 211 P CA 1.265 64.403 63.100 0.064 0.000 0.770 211 P CB 0.092 31.822 31.700 0.049 0.000 0.786 212 F N -1.562 118.457 119.950 0.116 0.000 2.704 212 F HA 0.200 4.727 4.527 0.000 0.000 0.304 212 F C 1.207 177.138 175.800 0.219 0.000 1.094 212 F CA -0.408 57.687 58.000 0.159 0.000 1.275 212 F CB 0.123 39.216 39.000 0.156 0.000 1.073 212 F HN -0.395 nan 8.300 nan 0.000 0.586 213 R N 2.854 123.533 120.500 0.298 0.000 2.449 213 R HA 0.123 4.463 4.340 0.000 0.000 0.296 213 R C -2.365 174.048 176.300 0.188 0.000 1.047 213 R CA -1.433 54.792 56.100 0.210 0.000 1.018 213 R CB -0.232 30.164 30.300 0.160 0.000 0.962 213 R HN -0.076 nan 8.270 nan 0.000 0.428 214 P HA 0.062 nan 4.420 nan 0.000 0.277 214 P C -0.254 177.098 177.300 0.086 0.000 1.240 214 P CA -0.176 63.008 63.100 0.141 0.000 0.798 214 P CB 1.258 32.958 31.700 -0.000 0.000 0.979 215 A N 1.861 124.737 122.820 0.093 0.000 2.015 215 A HA 0.249 4.569 4.320 0.000 0.000 0.219 215 A C 1.143 178.755 177.584 0.046 0.000 1.163 215 A CA 1.548 53.623 52.037 0.065 0.000 0.646 215 A CB -0.709 18.328 19.000 0.062 0.000 0.806 215 A HN 0.748 nan 8.150 nan 0.000 0.448 216 A N -1.483 121.362 122.820 0.042 0.000 2.454 216 A HA 0.574 4.894 4.320 0.000 0.000 0.302 216 A C -0.218 177.359 177.584 -0.011 0.000 1.079 216 A CA -0.309 51.740 52.037 0.021 0.000 0.731 216 A CB 0.828 19.845 19.000 0.029 0.000 1.299 216 A HN 0.889 nan 8.150 nan 0.000 0.413 217 V N 2.104 122.008 119.914 -0.016 0.000 2.644 217 V HA 0.155 4.275 4.120 0.000 0.000 0.305 217 V C -0.566 175.492 176.094 -0.059 0.000 1.053 217 V CA 0.708 62.987 62.300 -0.034 0.000 1.186 217 V CB 0.540 32.361 31.823 -0.004 0.000 0.895 217 V HN 0.777 nan 8.190 nan 0.000 0.490 218 Q N 4.913 124.646 119.800 -0.112 0.000 2.331 218 Q HA 0.439 4.780 4.340 0.000 0.000 0.267 218 Q C -0.612 175.354 176.000 -0.057 0.000 1.006 218 Q CA -0.271 55.452 55.803 -0.134 0.000 0.818 218 Q CB 1.937 30.470 28.738 -0.342 0.000 1.276 218 Q HN 0.769 nan 8.270 nan 0.000 0.450 219 S N 3.266 118.946 115.700 -0.033 0.000 2.430 219 S HA 0.483 4.954 4.470 0.000 0.000 0.289 219 S C 0.029 174.636 174.600 0.011 0.000 1.143 219 S CA -0.510 57.700 58.200 0.016 0.000 1.067 219 S CB 0.237 63.322 63.200 -0.191 0.000 0.964 219 S HN 0.341 nan 8.310 nan 0.000 0.485 220 L N 3.827 125.129 121.223 0.131 0.000 2.305 220 L HA 0.509 4.849 4.340 0.000 0.000 0.284 220 L C -0.426 176.536 176.870 0.152 0.000 1.013 220 L CA -0.945 53.986 54.840 0.152 0.000 0.819 220 L CB 1.325 43.526 42.059 0.236 0.000 1.227 220 L HN 0.288 nan 8.230 nan 0.000 0.417 221 V N 2.351 122.269 119.914 0.007 0.000 2.583 221 V HA 0.653 4.773 4.120 0.000 0.000 0.287 221 V C 0.756 176.699 176.094 -0.252 0.000 1.051 221 V CA -0.162 62.030 62.300 -0.180 0.000 1.010 221 V CB 1.184 32.907 31.823 -0.166 0.000 0.988 221 V HN 0.914 nan 8.190 nan 0.000 0.478 222 G N 2.250 110.476 108.800 -0.957 0.000 2.818 222 G HA2 0.588 4.548 3.960 0.000 0.000 0.286 222 G HA3 0.588 4.548 3.960 0.000 0.000 0.286 222 G C -1.541 172.800 174.900 -0.931 0.000 1.364 222 G CA -0.464 43.983 45.100 -1.090 0.000 0.938 222 G HN 0.734 nan 8.290 nan 0.000 0.490 223 H N -0.470 118.323 119.070 -0.461 0.000 2.768 223 H HA 0.483 5.039 4.556 0.000 0.000 0.371 223 H C -1.234 174.067 175.328 -0.045 0.000 1.151 223 H CA -0.607 55.309 56.048 -0.220 0.000 1.165 223 H CB 1.951 31.664 29.762 -0.083 0.000 1.722 223 H HN 0.185 nan 8.280 nan 0.000 0.543 224 F N 2.253 121.926 119.950 -0.462 0.000 2.421 224 F HA 0.322 4.849 4.527 0.000 0.000 0.358 224 F C 0.979 176.572 175.800 -0.345 0.000 1.115 224 F CA -0.401 57.446 58.000 -0.256 0.000 1.160 224 F CB 0.709 39.619 39.000 -0.150 0.000 1.123 224 F HN 0.522 nan 8.300 nan 0.000 0.508 225 A N 2.784 125.686 122.820 0.137 0.000 2.546 225 A HA 0.406 4.726 4.320 0.000 0.000 0.243 225 A C 1.350 179.019 177.584 0.141 0.000 1.063 225 A CA 0.575 52.719 52.037 0.179 0.000 0.757 225 A CB -0.718 18.386 19.000 0.173 0.000 0.991 225 A HN 1.606 nan 8.150 nan 0.000 0.503 226 G N 2.056 110.962 108.800 0.176 0.000 2.148 226 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 226 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 226 G C 0.299 175.267 174.900 0.114 0.000 0.981 226 G CA 0.839 46.017 45.100 0.129 0.000 0.670 226 G HN 0.989 nan 8.290 nan 0.000 0.528 227 R N -0.702 119.876 120.500 0.129 0.000 2.888 227 R HA 0.536 4.876 4.340 0.000 0.000 0.264 227 R C -0.084 176.329 176.300 0.190 0.000 1.045 227 R CA -0.295 55.864 56.100 0.099 0.000 0.962 227 R CB 0.743 31.072 30.300 0.048 0.000 1.210 227 R HN 0.144 nan 8.270 nan 0.000 0.479 228 D N -0.937 119.565 120.400 0.170 0.000 2.388 228 D HA 0.001 4.641 4.640 0.000 0.000 0.221 228 D C -0.062 176.365 176.300 0.213 0.000 1.133 228 D CA -0.171 53.965 54.000 0.225 0.000 0.831 228 D CB 0.198 41.079 40.800 0.135 0.000 0.962 228 D HN 0.470 nan 8.370 nan 0.000 0.502 229 T N -3.813 110.854 114.554 0.189 0.000 2.948 229 T HA 0.707 5.058 4.350 0.000 0.000 0.285 229 T C -0.076 174.785 174.700 0.268 0.000 1.019 229 T CA -0.825 61.423 62.100 0.247 0.000 1.013 229 T CB 2.014 71.053 68.868 0.285 0.000 1.117 229 T HN -0.060 nan 8.240 nan 0.000 0.533 230 S N -0.074 115.787 115.700 0.269 0.000 2.618 230 S HA 0.869 5.339 4.470 0.000 0.000 0.277 230 S C -1.684 172.935 174.600 0.032 0.000 1.138 230 S CA -0.921 57.294 58.200 0.026 0.000 0.844 230 S CB 0.917 64.129 63.200 0.021 0.000 1.127 230 S HN 0.835 nan 8.310 nan 0.000 0.474 231 F N 0.266 119.990 119.950 -0.377 0.000 2.685 231 F HA 0.862 5.389 4.527 0.000 0.000 0.315 231 F C -0.884 174.705 175.800 -0.353 0.000 1.126 231 F CA -1.102 56.626 58.000 -0.452 0.000 0.950 231 F CB 0.938 39.473 39.000 -0.774 0.000 1.360 231 F HN 0.768 nan 8.300 nan 0.000 0.469 232 H N 0.381 119.221 119.070 -0.383 0.000 2.895 232 H HA 0.801 5.357 4.556 0.000 0.000 0.373 232 H C -1.416 173.828 175.328 -0.141 0.000 1.174 232 H CA -1.117 54.742 56.048 -0.315 0.000 1.144 232 H CB 2.003 31.646 29.762 -0.198 0.000 1.793 232 H HN 0.962 nan 8.280 nan 0.000 0.551 233 I N -0.644 119.959 120.570 0.054 0.000 2.693 233 I HA 0.560 4.731 4.170 0.000 0.000 0.303 233 I C -1.033 175.240 176.117 0.260 0.000 1.025 233 I CA -0.991 60.374 61.300 0.108 0.000 1.086 233 I CB 2.111 40.253 38.000 0.237 0.000 1.268 233 I HN 0.436 nan 8.210 nan 0.000 0.440 234 D N 5.147 125.695 120.400 0.246 0.000 2.349 234 D HA 0.486 5.126 4.640 0.000 0.000 0.232 234 D C -0.387 175.964 176.300 0.086 0.000 1.071 234 D CA 0.013 54.141 54.000 0.213 0.000 0.832 234 D CB 1.811 42.798 40.800 0.311 0.000 1.086 234 D HN 0.455 nan 8.370 nan 0.000 0.504 235 I N 3.360 123.933 120.570 0.006 0.000 2.322 235 I HA 0.112 4.282 4.170 0.000 0.000 0.292 235 I C 0.443 176.504 176.117 -0.092 0.000 1.060 235 I CA -0.539 60.718 61.300 -0.071 0.000 1.309 235 I CB 0.296 38.198 38.000 -0.163 0.000 1.415 235 I HN 0.083 nan 8.210 nan 0.000 0.492 236 N N 8.441 127.090 118.700 -0.086 0.000 2.483 236 N HA 0.198 4.939 4.740 0.000 0.000 0.269 236 N C -1.766 173.712 175.510 -0.052 0.000 1.209 236 N CA -1.428 51.580 53.050 -0.070 0.000 0.969 236 N CB 0.881 39.311 38.487 -0.094 0.000 1.173 236 N HN 0.242 nan 8.380 nan 0.000 0.475 237 P HA -0.126 nan 4.420 nan 0.000 0.219 237 P C 0.827 178.158 177.300 0.051 0.000 1.146 237 P CA 1.233 64.346 63.100 0.022 0.000 0.808 237 P CB 0.129 31.847 31.700 0.031 0.000 0.779 238 N N -1.021 117.703 118.700 0.040 0.000 2.515 238 N HA -0.003 4.737 4.740 0.000 0.000 0.185 238 N C 1.342 176.949 175.510 0.163 0.000 1.109 238 N CA 1.260 54.380 53.050 0.115 0.000 0.903 238 N CB -0.989 37.584 38.487 0.144 0.000 0.969 238 N HN 0.224 nan 8.380 nan 0.000 0.450 239 G N -0.522 108.297 108.800 0.032 0.000 2.213 239 G HA2 -0.292 3.668 3.960 0.000 0.000 0.236 239 G HA3 -0.292 3.668 3.960 0.000 0.000 0.236 239 G C 0.124 174.889 174.900 -0.225 0.000 0.991 239 G CA 0.355 45.494 45.100 0.064 0.000 0.629 239 G HN 0.881 nan 8.290 nan 0.000 0.517 240 S N -0.046 115.179 115.700 -0.792 0.000 2.584 240 S HA 0.665 5.136 4.470 0.000 0.000 0.270 240 S C 0.115 174.396 174.600 -0.532 0.000 1.346 240 S CA -0.102 57.305 58.200 -1.322 0.000 1.018 240 S CB 1.530 63.738 63.200 -1.653 0.000 0.899 240 S HN 0.699 nan 8.310 nan 0.000 0.542 241 I N 1.570 121.905 120.570 -0.393 0.000 2.436 241 I HA 0.305 4.475 4.170 0.000 0.000 0.289 241 I C -0.345 175.727 176.117 -0.075 0.000 1.010 241 I CA -0.409 60.815 61.300 -0.127 0.000 1.098 241 I CB 2.252 40.248 38.000 -0.008 0.000 1.266 241 I HN 0.641 nan 8.210 nan 0.000 0.434 242 T N 4.988 119.529 114.554 -0.021 0.000 2.771 242 T HA 0.169 4.519 4.350 0.000 0.000 0.281 242 T C -0.613 174.028 174.700 -0.099 0.000 0.982 242 T CA -0.376 61.682 62.100 -0.070 0.000 0.978 242 T CB 1.035 69.872 68.868 -0.052 0.000 0.930 242 T HN 0.455 nan 8.240 nan 0.000 0.447 243 W N 4.015 125.117 121.300 -0.330 0.000 2.304 243 W HA 0.231 4.891 4.660 0.000 0.000 0.313 243 W C -1.271 174.910 176.519 -0.564 0.000 1.323 243 W CA -0.860 56.298 57.345 -0.311 0.000 1.223 243 W CB 0.468 29.791 29.460 -0.227 0.000 1.237 243 W HN 0.876 nan 8.180 nan 0.000 0.535 244 W N 4.941 125.705 121.300 -0.894 0.000 2.300 244 W HA 0.273 4.933 4.660 0.000 0.000 0.366 244 W C 0.896 176.860 176.519 -0.926 0.000 0.913 244 W CA -0.514 56.325 57.345 -0.843 0.000 2.200 244 W CB 0.374 29.233 29.460 -1.000 0.000 1.182 244 W HN 0.412 nan 8.180 nan 0.000 0.586 245 G N 0.651 108.697 108.800 -1.258 0.000 2.525 245 G HA2 0.562 4.522 3.960 0.000 0.000 0.287 245 G HA3 0.562 4.522 3.960 0.000 0.000 0.287 245 G C 0.091 175.014 174.900 0.039 0.000 1.350 245 G CA -0.303 44.498 45.100 -0.497 0.000 1.039 245 G HN 0.122 nan 8.290 nan 0.000 0.513 246 A N -0.499 122.475 122.820 0.257 0.000 2.310 246 A HA 0.424 4.745 4.320 0.000 0.000 0.260 246 A C 0.538 178.288 177.584 0.276 0.000 1.112 246 A CA -0.484 51.684 52.037 0.219 0.000 0.804 246 A CB -0.028 19.058 19.000 0.143 0.000 1.081 246 A HN 0.590 nan 8.150 nan 0.000 0.499 247 N N 0.328 119.068 118.700 0.067 0.000 2.458 247 N HA 0.236 4.976 4.740 0.000 0.000 0.258 247 N C -0.547 174.906 175.510 -0.096 0.000 1.219 247 N CA 0.404 53.407 53.050 -0.079 0.000 0.902 247 N CB 0.265 38.660 38.487 -0.154 0.000 1.076 247 N HN 0.391 nan 8.380 nan 0.000 0.455 248 I N 1.704 122.151 120.570 -0.205 0.000 2.406 248 I HA 0.165 4.335 4.170 0.000 0.000 0.290 248 I C 0.722 176.704 176.117 -0.225 0.000 0.999 248 I CA -0.895 60.267 61.300 -0.231 0.000 1.124 248 I CB 1.371 39.173 38.000 -0.329 0.000 1.289 248 I HN 0.514 nan 8.210 nan 0.000 0.441 249 D N 6.450 126.744 120.400 -0.177 0.000 2.315 249 D HA 0.042 4.683 4.640 0.000 0.000 0.275 249 D C 0.795 177.014 176.300 -0.136 0.000 1.218 249 D CA -0.062 53.853 54.000 -0.142 0.000 1.040 249 D CB 0.786 41.519 40.800 -0.111 0.000 1.123 249 D HN 0.371 nan 8.370 nan 0.000 0.541 250 K N -1.397 118.941 120.400 -0.102 0.000 2.211 250 K HA 0.007 4.328 4.320 0.000 0.000 0.203 250 K C 0.268 176.813 176.600 -0.092 0.000 1.050 250 K CA 0.779 57.014 56.287 -0.087 0.000 0.945 250 K CB -0.197 32.265 32.500 -0.063 0.000 0.732 250 K HN 0.370 nan 8.250 nan 0.000 0.451 251 T N 3.686 118.181 114.554 -0.099 0.000 2.752 251 T HA 0.151 4.502 4.350 0.000 0.000 0.295 251 T C -2.506 172.122 174.700 -0.119 0.000 0.923 251 T CA -1.367 60.675 62.100 -0.096 0.000 1.112 251 T CB 1.082 69.894 68.868 -0.092 0.000 0.884 251 T HN -0.046 nan 8.240 nan 0.000 0.525 252 P HA 0.293 nan 4.420 nan 0.000 0.268 252 P C -0.634 176.607 177.300 -0.098 0.000 1.204 252 P CA -0.204 62.835 63.100 -0.101 0.000 0.768 252 P CB 0.370 32.032 31.700 -0.063 0.000 0.842 253 I N 1.456 121.961 120.570 -0.109 0.000 2.436 253 I HA 0.460 4.630 4.170 0.000 0.000 0.289 253 I C 0.284 176.441 176.117 0.066 0.000 1.010 253 I CA -1.266 59.986 61.300 -0.079 0.000 1.098 253 I CB 1.932 39.755 38.000 -0.296 0.000 1.266 253 I HN 0.260 nan 8.210 nan 0.000 0.434 254 A N 4.312 127.194 122.820 0.104 0.000 2.524 254 A HA 0.436 4.757 4.320 0.000 0.000 0.250 254 A C 0.406 178.130 177.584 0.233 0.000 1.078 254 A CA 0.120 52.248 52.037 0.150 0.000 0.761 254 A CB -0.342 18.739 19.000 0.135 0.000 1.012 254 A HN 0.744 nan 8.150 nan 0.000 0.500 255 T N 1.941 116.600 114.554 0.177 0.000 2.797 255 T HA 0.812 5.162 4.350 0.000 0.000 0.279 255 T C -0.240 174.577 174.700 0.195 0.000 0.991 255 T CA -0.978 61.214 62.100 0.154 0.000 0.979 255 T CB 1.461 70.290 68.868 -0.067 0.000 0.943 255 T HN 0.684 nan 8.240 nan 0.000 0.444 256 R N 0.922 121.554 120.500 0.220 0.000 2.817 256 R HA 0.905 5.245 4.340 0.000 0.000 0.268 256 R C -0.121 176.319 176.300 0.234 0.000 1.027 256 R CA -0.583 55.605 56.100 0.148 0.000 0.928 256 R CB 1.849 32.208 30.300 0.098 0.000 1.228 256 R HN 1.324 nan 8.270 nan 0.000 0.469 257 G N 0.992 109.858 108.800 0.109 0.000 2.375 257 G HA2 -0.087 3.873 3.960 0.000 0.000 0.663 257 G HA3 -0.087 3.873 3.960 0.000 0.000 0.663 257 G C -1.712 173.150 174.900 -0.063 0.000 1.391 257 G CA -1.043 44.109 45.100 0.085 0.000 0.949 257 G HN 0.369 nan 8.290 nan 0.000 0.646 258 N N -0.158 118.481 118.700 -0.102 0.000 2.421 258 N HA 0.724 5.464 4.740 0.000 0.000 0.285 258 N C 0.402 175.821 175.510 -0.152 0.000 1.027 258 N CA 0.518 53.466 53.050 -0.169 0.000 0.918 258 N CB 1.926 40.345 38.487 -0.113 0.000 1.152 258 N HN 1.071 nan 8.380 nan 0.000 0.485 259 G N -0.595 108.078 108.800 -0.212 0.000 2.524 259 G HA2 0.562 4.523 3.960 0.000 0.000 0.310 259 G HA3 0.562 4.523 3.960 0.000 0.000 0.310 259 G C -0.953 173.894 174.900 -0.088 0.000 1.279 259 G CA -0.524 44.506 45.100 -0.116 0.000 0.974 259 G HN 0.486 nan 8.290 nan 0.000 0.484 260 S N -0.022 115.638 115.700 -0.066 0.000 2.548 260 S HA 0.878 5.349 4.470 0.000 0.000 0.286 260 S C -0.974 173.588 174.600 -0.063 0.000 1.098 260 S CA -0.784 57.344 58.200 -0.118 0.000 0.930 260 S CB 1.694 64.779 63.200 -0.191 0.000 1.070 260 S HN 1.579 nan 8.310 nan 0.000 0.480 261 Y N -0.632 119.542 120.300 -0.210 0.000 2.609 261 Y HA 0.819 5.369 4.550 0.000 0.000 0.336 261 Y C -1.958 173.821 175.900 -0.203 0.000 1.129 261 Y CA -1.827 56.139 58.100 -0.223 0.000 1.040 261 Y CB 0.477 38.893 38.460 -0.073 0.000 1.310 261 Y HN 0.506 nan 8.280 nan 0.000 0.460 262 F N 2.431 122.474 119.950 0.155 0.000 2.394 262 F HA 0.478 5.006 4.527 0.001 0.000 0.340 262 F C 1.138 177.053 175.800 0.192 0.000 1.105 262 F CA -1.102 56.942 58.000 0.073 0.000 1.124 262 F CB 1.263 40.294 39.000 0.051 0.000 1.145 262 F HN 0.633 nan 8.300 nan 0.000 0.505 263 I N 1.107 121.864 120.570 0.311 0.000 2.406 263 I HA -0.121 4.050 4.170 0.000 0.000 0.249 263 I C 0.923 177.141 176.117 0.168 0.000 1.122 263 I CA 1.015 62.463 61.300 0.247 0.000 1.431 263 I CB -0.064 38.014 38.000 0.130 0.000 1.087 263 I HN 0.500 nan 8.210 nan 0.000 0.424 264 K N 0.000 120.468 120.400 0.114 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.312 56.287 0.041 0.000 0.838 264 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543