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 3jse_1_C DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.344 177.584 -0.400 0.000 1.274 7 A CA 0.000 51.800 52.037 -0.395 0.000 0.836 7 A CB 0.000 18.630 19.000 -0.616 0.000 0.831 8 Y N 1.573 121.873 120.300 0.000 0.000 2.596 8 Y HA 0.380 4.930 4.550 0.000 0.000 0.316 8 Y C 1.219 177.150 175.900 0.053 0.000 1.156 8 Y CA 0.620 58.747 58.100 0.046 0.000 1.300 8 Y CB 0.196 38.719 38.460 0.105 0.000 1.130 8 Y HN 0.471 nan 8.280 nan 0.000 0.518 9 D N -0.583 119.863 120.400 0.077 0.000 2.474 9 D HA 0.132 4.772 4.640 0.000 0.000 0.213 9 D C 1.488 177.816 176.300 0.048 0.000 1.120 9 D CA 0.401 54.423 54.000 0.036 0.000 0.836 9 D CB 0.438 41.241 40.800 0.005 0.000 1.019 9 D HN 0.123 nan 8.370 nan 0.000 0.507 10 R N -0.521 120.001 120.500 0.036 0.000 2.549 10 R HA 0.576 4.916 4.340 0.000 0.000 0.344 10 R C -0.759 175.552 176.300 0.019 0.000 0.979 10 R CA 0.039 56.160 56.100 0.035 0.000 1.140 10 R CB 1.506 31.815 30.300 0.016 0.000 1.377 10 R HN 0.015 nan 8.270 nan 0.000 0.541 11 A N 0.054 122.877 122.820 0.006 0.000 2.488 11 A HA 0.265 4.585 4.320 0.000 0.000 0.298 11 A C 0.022 177.580 177.584 -0.043 0.000 1.044 11 A CA -0.626 51.403 52.037 -0.013 0.000 0.693 11 A CB 0.895 19.888 19.000 -0.012 0.000 1.272 11 A HN 0.136 nan 8.150 nan 0.000 0.402 12 I N 2.063 122.601 120.570 -0.052 0.000 2.423 12 I HA -0.157 4.013 4.170 0.000 0.000 0.254 12 I C 2.280 178.311 176.117 -0.144 0.000 1.151 12 I CA 2.728 63.975 61.300 -0.089 0.000 1.421 12 I CB 0.111 38.075 38.000 -0.060 0.000 1.079 12 I HN 0.759 nan 8.210 nan 0.000 0.431 13 T N -2.929 111.554 114.554 -0.118 0.000 3.144 13 T HA 0.220 4.570 4.350 0.000 0.000 0.249 13 T C 0.454 175.072 174.700 -0.137 0.000 1.089 13 T CA -0.174 61.841 62.100 -0.141 0.000 0.989 13 T CB -0.676 68.139 68.868 -0.088 0.000 0.992 13 T HN -0.057 nan 8.240 nan 0.000 0.540 14 V N 2.142 121.980 119.914 -0.126 0.000 2.398 14 V HA 0.482 4.602 4.120 0.000 0.000 0.286 14 V C -0.440 175.596 176.094 -0.098 0.000 1.026 14 V CA -1.203 61.080 62.300 -0.028 0.000 0.868 14 V CB 0.623 32.490 31.823 0.073 0.000 0.982 14 V HN 0.316 nan 8.190 nan 0.000 0.443 15 F N 2.896 122.862 119.950 0.027 0.000 2.399 15 F HA 0.402 4.929 4.527 0.000 0.000 0.342 15 F C 1.193 176.977 175.800 -0.028 0.000 1.106 15 F CA 0.111 58.102 58.000 -0.015 0.000 1.196 15 F CB 1.460 40.428 39.000 -0.053 0.000 1.163 15 F HN 0.604 nan 8.300 nan 0.000 0.547 16 S N 2.821 118.610 115.700 0.150 0.000 2.614 16 S HA 0.270 4.740 4.470 0.000 0.000 0.265 16 S C -1.950 172.521 174.600 -0.216 0.000 1.303 16 S CA -1.068 57.060 58.200 -0.120 0.000 1.000 16 S CB 1.129 64.443 63.200 0.191 0.000 0.935 16 S HN 0.395 nan 8.310 nan 0.000 0.551 17 P HA -0.014 nan 4.420 nan 0.000 0.221 17 P C 0.216 177.447 177.300 -0.116 0.000 1.145 17 P CA 0.998 63.951 63.100 -0.245 0.000 0.795 17 P CB -0.055 31.494 31.700 -0.252 0.000 0.775 18 D N -1.557 118.804 120.400 -0.064 0.000 2.340 18 D HA 0.158 4.798 4.640 0.000 0.000 0.220 18 D C 1.215 177.490 176.300 -0.042 0.000 1.039 18 D CA 0.614 54.594 54.000 -0.034 0.000 0.866 18 D CB -0.520 40.285 40.800 0.008 0.000 0.913 18 D HN 0.077 nan 8.370 nan 0.000 0.523 19 G N 1.448 110.230 108.800 -0.030 0.000 2.248 19 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 19 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 19 G C 0.083 175.075 174.900 0.153 0.000 1.082 19 G CA -0.320 44.781 45.100 0.001 0.000 0.863 19 G HN 0.272 nan 8.290 nan 0.000 0.495 20 R N -1.248 119.306 120.500 0.089 0.000 2.832 20 R HA 0.753 5.093 4.340 0.000 0.000 0.271 20 R C 0.019 176.170 176.300 -0.248 0.000 0.996 20 R CA -0.990 55.002 56.100 -0.180 0.000 0.977 20 R CB 1.370 31.320 30.300 -0.583 0.000 1.168 20 R HN 0.156 nan 8.270 nan 0.000 0.482 21 L N 2.926 123.918 121.223 -0.384 0.000 2.387 21 L HA 0.294 4.634 4.340 0.000 0.000 0.259 21 L C 0.217 176.854 176.870 -0.388 0.000 1.050 21 L CA -0.281 54.336 54.840 -0.370 0.000 0.922 21 L CB 0.548 42.391 42.059 -0.360 0.000 1.280 21 L HN 0.656 nan 8.230 nan 0.000 0.449 22 F N 0.494 120.284 119.950 -0.267 0.000 2.161 22 F HA -0.231 4.296 4.527 0.000 0.000 0.300 22 F C 2.512 177.866 175.800 -0.743 0.000 1.089 22 F CA 1.269 58.968 58.000 -0.502 0.000 1.282 22 F CB -0.074 38.597 39.000 -0.548 0.000 1.010 22 F HN 0.489 nan 8.300 nan 0.000 0.485 23 Q N 0.370 119.979 119.800 -0.318 0.000 2.234 23 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 23 Q C 2.097 178.045 176.000 -0.088 0.000 0.980 23 Q CA 1.368 57.049 55.803 -0.204 0.000 0.869 23 Q CB -0.429 28.262 28.738 -0.077 0.000 0.912 23 Q HN 0.293 nan 8.270 nan 0.000 0.436 24 V N 0.090 119.934 119.914 -0.117 0.000 2.379 24 V HA -0.185 3.935 4.120 0.000 0.000 0.245 24 V C 1.905 177.994 176.094 -0.008 0.000 1.044 24 V CA 1.881 64.152 62.300 -0.049 0.000 1.036 24 V CB -0.445 31.332 31.823 -0.075 0.000 0.664 24 V HN 0.388 nan 8.190 nan 0.000 0.453 25 E N -0.769 119.395 120.200 -0.060 0.000 2.160 25 E HA -0.217 4.133 4.350 0.000 0.000 0.195 25 E C 2.113 178.859 176.600 0.244 0.000 0.991 25 E CA 1.639 58.066 56.400 0.046 0.000 0.810 25 E CB -0.215 29.483 29.700 -0.004 0.000 0.742 25 E HN 0.730 nan 8.360 nan 0.000 0.466 26 Y N 0.175 120.526 120.300 0.085 0.000 2.163 26 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 26 Y C 2.655 178.585 175.900 0.050 0.000 1.136 26 Y CA 0.006 58.151 58.100 0.075 0.000 1.147 26 Y CB -0.149 38.359 38.460 0.080 0.000 0.987 26 Y HN 0.101 nan 8.280 nan 0.000 0.509 27 A N 1.072 124.019 122.820 0.212 0.000 1.927 27 A HA -0.292 4.028 4.320 0.000 0.000 0.220 27 A C 2.082 179.729 177.584 0.105 0.000 1.185 27 A CA 2.065 54.179 52.037 0.128 0.000 0.639 27 A CB -0.752 18.306 19.000 0.097 0.000 0.820 27 A HN 0.443 nan 8.150 nan 0.000 0.451 28 R N -0.581 119.983 120.500 0.106 0.000 2.152 28 R HA -0.094 4.246 4.340 0.000 0.000 0.232 28 R C 1.845 178.192 176.300 0.078 0.000 1.117 28 R CA 1.186 57.336 56.100 0.083 0.000 0.981 28 R CB -0.170 30.176 30.300 0.077 0.000 0.870 28 R HN 0.527 nan 8.270 nan 0.000 0.451 29 E N 0.539 120.797 120.200 0.096 0.000 2.152 29 E HA -0.098 4.252 4.350 0.000 0.000 0.192 29 E C 1.989 178.612 176.600 0.039 0.000 0.983 29 E CA 1.081 57.518 56.400 0.062 0.000 0.818 29 E CB -0.121 29.609 29.700 0.050 0.000 0.758 29 E HN 0.345 nan 8.360 nan 0.000 0.467 30 A N 1.118 123.966 122.820 0.046 0.000 1.978 30 A HA -0.143 4.177 4.320 0.000 0.000 0.220 30 A C 2.532 180.130 177.584 0.024 0.000 1.170 30 A CA 1.305 53.362 52.037 0.032 0.000 0.636 30 A CB -0.572 18.453 19.000 0.042 0.000 0.810 30 A HN 0.141 nan 8.150 nan 0.000 0.448 31 V N 0.081 120.012 119.914 0.029 0.000 2.626 31 V HA -0.241 3.879 4.120 0.000 0.000 0.252 31 V C 2.206 178.303 176.094 0.006 0.000 1.067 31 V CA 2.146 64.455 62.300 0.016 0.000 1.081 31 V CB -0.689 31.146 31.823 0.019 0.000 0.686 31 V HN 0.556 nan 8.190 nan 0.000 0.468 32 K N 0.246 120.653 120.400 0.011 0.000 2.365 32 K HA -0.070 4.250 4.320 0.000 0.000 0.199 32 K C 1.887 178.486 176.600 -0.002 0.000 1.045 32 K CA 0.745 57.035 56.287 0.005 0.000 0.962 32 K CB -0.112 32.395 32.500 0.011 0.000 0.759 32 K HN 0.464 nan 8.250 nan 0.000 0.469 33 K N 0.771 121.171 120.400 -0.001 0.000 2.459 33 K HA 0.022 4.342 4.320 0.000 0.000 0.193 33 K C 1.062 177.657 176.600 -0.010 0.000 1.030 33 K CA 0.120 56.404 56.287 -0.005 0.000 1.026 33 K CB 0.309 32.807 32.500 -0.003 0.000 0.809 33 K HN 0.098 nan 8.250 nan 0.000 0.504 34 G N 0.824 109.616 108.800 -0.013 0.000 2.599 34 G HA2 0.106 4.066 3.960 0.000 0.000 0.264 34 G HA3 0.106 4.066 3.960 0.000 0.000 0.264 34 G C -0.346 174.539 174.900 -0.025 0.000 1.200 34 G CA -0.562 44.527 45.100 -0.020 0.000 0.896 34 G HN -0.005 nan 8.290 nan 0.000 0.536 35 S N -0.489 115.194 115.700 -0.030 0.000 2.563 35 S HA 0.186 4.657 4.470 0.000 0.000 0.284 35 S C 0.828 175.401 174.600 -0.044 0.000 1.331 35 S CA -0.038 58.141 58.200 -0.035 0.000 1.047 35 S CB 0.515 63.693 63.200 -0.038 0.000 0.859 35 S HN 0.640 nan 8.310 nan 0.000 0.514 36 T N 2.966 117.492 114.554 -0.047 0.000 2.919 36 T HA 0.546 4.896 4.350 0.000 0.000 0.302 36 T C 0.147 174.807 174.700 -0.067 0.000 1.031 36 T CA -0.275 61.791 62.100 -0.056 0.000 1.127 36 T CB 0.789 69.624 68.868 -0.056 0.000 0.952 36 T HN 0.755 nan 8.240 nan 0.000 0.540 37 A N 2.412 125.187 122.820 -0.077 0.000 2.587 37 A HA 0.853 5.173 4.320 0.000 0.000 0.293 37 A C -1.434 176.093 177.584 -0.095 0.000 1.087 37 A CA -0.986 51.000 52.037 -0.086 0.000 0.692 37 A CB 1.286 20.233 19.000 -0.088 0.000 1.291 37 A HN 0.853 nan 8.150 nan 0.000 0.407 38 L N -1.597 119.568 121.223 -0.096 0.000 2.469 38 L HA 1.047 5.387 4.340 0.000 0.000 0.256 38 L C -0.165 176.655 176.870 -0.083 0.000 1.006 38 L CA -0.212 54.567 54.840 -0.101 0.000 0.832 38 L CB 1.587 43.589 42.059 -0.094 0.000 1.421 38 L HN 1.262 nan 8.230 nan 0.000 0.410 39 G N 1.233 109.983 108.800 -0.084 0.000 2.619 39 G HA2 0.808 4.768 3.960 0.000 0.000 0.296 39 G HA3 0.808 4.768 3.960 0.000 0.000 0.296 39 G C -1.299 173.579 174.900 -0.036 0.000 1.334 39 G CA -0.581 44.496 45.100 -0.039 0.000 0.934 39 G HN 1.196 nan 8.290 nan 0.000 0.476 40 M N -0.218 119.403 119.600 0.035 0.000 2.471 40 M HA 0.595 5.075 4.480 0.000 0.000 0.284 40 M C -1.748 174.647 176.300 0.159 0.000 1.203 40 M CA -0.974 54.364 55.300 0.062 0.000 0.915 40 M CB 2.302 34.982 32.600 0.134 0.000 1.734 40 M HN 0.276 nan 8.290 nan 0.000 0.485 41 K N 2.525 123.010 120.400 0.142 0.000 2.205 41 K HA 0.650 4.970 4.320 0.000 0.000 0.279 41 K C -1.144 175.622 176.600 0.276 0.000 1.027 41 K CA -0.210 56.139 56.287 0.103 0.000 0.932 41 K CB 0.953 33.488 32.500 0.058 0.000 1.032 41 K HN 0.585 nan 8.250 nan 0.000 0.466 42 F N -0.759 119.260 119.950 0.114 0.000 2.849 42 F HA 0.653 5.180 4.527 0.000 0.000 0.341 42 F C -0.669 175.159 175.800 0.047 0.000 1.185 42 F CA -1.711 56.336 58.000 0.078 0.000 1.007 42 F CB 0.184 39.222 39.000 0.064 0.000 1.454 42 F HN 0.391 nan 8.300 nan 0.000 0.518 43 A N 1.283 124.332 122.820 0.382 0.000 2.526 43 A HA 0.201 4.521 4.320 0.000 0.000 0.267 43 A C 0.255 177.876 177.584 0.062 0.000 1.095 43 A CA 0.590 52.738 52.037 0.186 0.000 0.775 43 A CB -2.010 17.114 19.000 0.208 0.000 1.036 43 A HN 0.946 nan 8.150 nan 0.000 0.510 44 N N 0.234 118.890 118.700 -0.074 0.000 2.725 44 N HA -0.177 4.563 4.740 0.000 0.000 0.249 44 N C 0.268 175.609 175.510 -0.281 0.000 1.103 44 N CA 1.172 54.151 53.050 -0.117 0.000 0.707 44 N CB -0.909 37.569 38.487 -0.015 0.000 1.043 44 N HN 1.362 nan 8.380 nan 0.000 0.553 45 G N -1.876 106.543 108.800 -0.636 0.000 2.488 45 G HA2 0.609 4.569 3.960 0.000 0.000 0.301 45 G HA3 0.609 4.569 3.960 0.000 0.000 0.301 45 G C -1.876 172.376 174.900 -1.080 0.000 1.339 45 G CA -0.024 44.538 45.100 -0.898 0.000 0.803 45 G HN 0.412 nan 8.290 nan 0.000 0.482 46 V N -0.418 119.094 119.914 -0.671 0.000 3.087 46 V HA 0.852 4.972 4.120 0.000 0.000 0.306 46 V C -1.503 174.644 176.094 0.088 0.000 1.187 46 V CA -0.523 61.636 62.300 -0.235 0.000 0.999 46 V CB 1.974 33.744 31.823 -0.088 0.000 1.049 46 V HN 1.604 nan 8.190 nan 0.000 0.431 47 L N 3.848 125.202 121.223 0.218 0.000 2.359 47 L HA 0.857 5.198 4.340 0.000 0.000 0.256 47 L C -1.559 175.375 176.870 0.107 0.000 1.026 47 L CA -0.662 54.300 54.840 0.204 0.000 0.828 47 L CB 2.011 44.190 42.059 0.201 0.000 1.406 47 L HN 0.558 nan 8.230 nan 0.000 0.413 48 L N 1.897 123.155 121.223 0.059 0.000 2.370 48 L HA 0.710 5.050 4.340 0.000 0.000 0.266 48 L C -0.992 175.825 176.870 -0.090 0.000 1.002 48 L CA -0.530 54.305 54.840 -0.009 0.000 0.818 48 L CB 2.292 44.352 42.059 0.002 0.000 1.325 48 L HN 0.603 nan 8.230 nan 0.000 0.418 49 I N 1.129 121.636 120.570 -0.104 0.000 2.569 49 I HA 0.397 4.567 4.170 0.000 0.000 0.290 49 I C -0.647 175.406 176.117 -0.107 0.000 1.088 49 I CA -0.251 60.969 61.300 -0.134 0.000 1.047 49 I CB 2.319 40.227 38.000 -0.154 0.000 1.237 49 I HN 0.430 nan 8.210 nan 0.000 0.421 50 S N 3.477 119.117 115.700 -0.099 0.000 2.557 50 S HA 0.383 4.854 4.470 0.000 0.000 0.291 50 S C -0.895 173.662 174.600 -0.072 0.000 1.116 50 S CA -0.586 57.564 58.200 -0.083 0.000 0.992 50 S CB 1.520 64.674 63.200 -0.078 0.000 1.028 50 S HN 0.626 nan 8.310 nan 0.000 0.484 51 D N 2.186 122.547 120.400 -0.066 0.000 2.393 51 D HA 0.452 5.092 4.640 0.000 0.000 0.246 51 D C -0.535 175.738 176.300 -0.045 0.000 1.275 51 D CA 0.232 54.201 54.000 -0.053 0.000 0.979 51 D CB 0.526 41.295 40.800 -0.051 0.000 1.101 51 D HN 0.652 nan 8.370 nan 0.000 0.505 52 K N -0.154 120.225 120.400 -0.035 0.000 2.606 52 K HA 0.285 4.605 4.320 0.000 0.000 0.259 52 K C -0.978 175.608 176.600 -0.023 0.000 1.001 52 K CA -0.918 55.352 56.287 -0.029 0.000 0.881 52 K CB 0.932 33.416 32.500 -0.027 0.000 1.288 52 K HN 0.046 nan 8.250 nan 0.000 0.452 53 K N 2.045 122.432 120.400 -0.021 0.000 2.441 53 K HA -0.009 4.311 4.320 0.000 0.000 0.273 53 K C -0.348 176.244 176.600 -0.014 0.000 1.090 53 K CA 0.165 56.442 56.287 -0.017 0.000 1.158 53 K CB 0.300 32.791 32.500 -0.016 0.000 0.847 53 K HN 0.375 nan 8.250 nan 0.000 0.483 54 V N 5.295 125.202 119.914 -0.012 0.000 2.240 54 V HA 0.110 4.230 4.120 0.000 0.000 0.265 54 V C 1.394 177.484 176.094 -0.007 0.000 1.073 54 V CA -0.583 61.711 62.300 -0.009 0.000 0.857 54 V CB 0.750 32.569 31.823 -0.007 0.000 1.114 54 V HN 0.717 nan 8.190 nan 0.000 0.469 55 R N 1.610 122.106 120.500 -0.008 0.000 2.276 55 R HA -0.081 4.259 4.340 0.000 0.000 0.243 55 R C 0.769 177.066 176.300 -0.005 0.000 1.161 55 R CA 1.246 57.342 56.100 -0.006 0.000 1.007 55 R CB 0.164 30.461 30.300 -0.006 0.000 0.867 55 R HN 0.726 nan 8.270 nan 0.000 0.472 56 S N -2.580 113.117 115.700 -0.004 0.000 2.683 56 S HA 0.141 4.611 4.470 0.000 0.000 0.264 56 S C -0.449 174.149 174.600 -0.003 0.000 1.066 56 S CA -0.438 57.760 58.200 -0.003 0.000 0.846 56 S CB 0.380 63.578 63.200 -0.003 0.000 1.114 56 S HN 0.320 nan 8.310 nan 0.000 0.476 57 R N 0.978 121.477 120.500 -0.002 0.000 2.362 57 R HA 0.496 4.836 4.340 0.000 0.000 0.227 57 R C 1.117 177.416 176.300 -0.001 0.000 0.905 57 R CA 0.376 56.475 56.100 -0.001 0.000 1.067 57 R CB -0.445 29.854 30.300 -0.001 0.000 1.078 57 R HN 0.460 nan 8.270 nan 0.000 0.516 58 L N 0.511 121.733 121.223 -0.001 0.000 2.558 58 L HA 0.249 4.589 4.340 0.000 0.000 0.225 58 L C 0.533 177.402 176.870 -0.002 0.000 1.128 58 L CA -0.144 54.695 54.840 -0.001 0.000 0.868 58 L CB -0.090 41.968 42.059 -0.001 0.000 1.006 58 L HN 0.191 nan 8.230 nan 0.000 0.454 59 I N 0.547 121.116 120.570 -0.002 0.000 2.882 59 I HA 0.002 4.172 4.170 0.000 0.000 0.286 59 I C 0.762 176.878 176.117 -0.002 0.000 1.139 59 I CA 0.316 61.614 61.300 -0.003 0.000 1.379 59 I CB 0.636 38.634 38.000 -0.004 0.000 1.410 59 I HN 0.067 nan 8.210 nan 0.000 0.594 60 E N 4.866 125.064 120.200 -0.002 0.000 2.115 60 E HA 0.052 4.402 4.350 0.000 0.000 0.282 60 E C 0.689 177.287 176.600 -0.002 0.000 0.987 60 E CA -0.310 56.089 56.400 -0.002 0.000 0.797 60 E CB 1.491 31.190 29.700 -0.002 0.000 1.086 60 E HN 0.443 nan 8.360 nan 0.000 0.397 61 Q N 3.682 123.481 119.800 -0.001 0.000 2.020 61 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 61 Q C 0.344 176.343 176.000 -0.002 0.000 0.982 61 Q CA 1.432 57.234 55.803 -0.001 0.000 0.838 61 Q CB 0.041 28.779 28.738 0.001 0.000 0.899 61 Q HN 0.419 nan 8.270 nan 0.000 0.423 62 N N 0.705 119.405 118.700 0.000 0.000 2.747 62 N HA 0.030 4.770 4.740 0.000 0.000 0.252 62 N C -0.812 174.697 175.510 -0.003 0.000 1.352 62 N CA 0.116 53.166 53.050 0.000 0.000 0.960 62 N CB 0.166 38.655 38.487 0.003 0.000 1.303 62 N HN -0.041 nan 8.380 nan 0.000 0.518 63 S N -0.564 115.132 115.700 -0.006 0.000 2.596 63 S HA 0.495 4.965 4.470 0.000 0.000 0.270 63 S C -0.948 173.645 174.600 -0.011 0.000 1.155 63 S CA -0.961 57.235 58.200 -0.008 0.000 0.827 63 S CB 0.541 63.738 63.200 -0.006 0.000 1.130 63 S HN 0.150 nan 8.310 nan 0.000 0.467 64 I N 2.213 122.775 120.570 -0.013 0.000 3.642 64 I HA -0.172 3.998 4.170 0.000 0.000 0.126 64 I C -0.161 175.942 176.117 -0.023 0.000 1.001 64 I CA 0.879 62.169 61.300 -0.017 0.000 2.743 64 I CB -0.790 37.202 38.000 -0.013 0.000 1.244 64 I HN 0.398 nan 8.210 nan 0.000 0.343 65 E N 6.073 126.257 120.200 -0.028 0.000 2.301 65 E HA 0.223 4.573 4.350 0.000 0.000 0.275 65 E C 1.130 177.702 176.600 -0.047 0.000 1.030 65 E CA -0.555 55.824 56.400 -0.035 0.000 0.852 65 E CB 0.874 30.552 29.700 -0.037 0.000 1.060 65 E HN 0.296 nan 8.360 nan 0.000 0.401 66 K N 1.223 121.592 120.400 -0.051 0.000 2.167 66 K HA 0.139 4.459 4.320 0.000 0.000 0.203 66 K C 0.748 177.298 176.600 -0.083 0.000 1.052 66 K CA 0.514 56.763 56.287 -0.063 0.000 0.956 66 K CB 0.213 32.677 32.500 -0.060 0.000 0.735 66 K HN 0.485 nan 8.250 nan 0.000 0.451 67 I N 2.827 123.347 120.570 -0.083 0.000 2.325 67 I HA 0.062 4.232 4.170 0.000 0.000 0.291 67 I C -0.057 175.993 176.117 -0.111 0.000 1.019 67 I CA -0.239 60.997 61.300 -0.107 0.000 1.302 67 I CB 1.052 38.990 38.000 -0.103 0.000 1.401 67 I HN -0.066 nan 8.210 nan 0.000 0.485 68 Q N 6.963 126.684 119.800 -0.132 0.000 2.330 68 Q HA 0.512 4.852 4.340 0.000 0.000 0.269 68 Q C -0.800 175.113 176.000 -0.146 0.000 1.022 68 Q CA -0.836 54.898 55.803 -0.115 0.000 0.796 68 Q CB 3.225 31.910 28.738 -0.089 0.000 1.271 68 Q HN 0.594 nan 8.270 nan 0.000 0.450 69 L N 3.205 124.342 121.223 -0.145 0.000 2.380 69 L HA 0.140 4.480 4.340 0.000 0.000 0.273 69 L C 1.175 178.003 176.870 -0.071 0.000 1.138 69 L CA -0.239 54.503 54.840 -0.163 0.000 0.832 69 L CB 0.452 42.423 42.059 -0.146 0.000 1.124 69 L HN 0.573 nan 8.230 nan 0.000 0.454 70 I N 0.706 121.259 120.570 -0.027 0.000 2.810 70 I HA 0.050 4.220 4.170 0.000 0.000 0.262 70 I C 0.675 176.811 176.117 0.030 0.000 1.131 70 I CA 0.936 62.259 61.300 0.038 0.000 1.453 70 I CB -0.747 37.330 38.000 0.127 0.000 1.161 70 I HN 0.694 nan 8.210 nan 0.000 0.444 71 D N -1.138 119.284 120.400 0.037 0.000 2.895 71 D HA 0.072 4.712 4.640 0.000 0.000 0.320 71 D C 0.250 176.540 176.300 -0.017 0.000 1.249 71 D CA -0.366 53.649 54.000 0.025 0.000 0.997 71 D CB 0.420 41.265 40.800 0.076 0.000 1.430 71 D HN -0.301 nan 8.370 nan 0.000 0.558 72 D N -1.407 118.922 120.400 -0.118 0.000 2.264 72 D HA -0.053 4.587 4.640 0.000 0.000 0.208 72 D C 0.517 176.619 176.300 -0.331 0.000 0.966 72 D CA 1.234 55.039 54.000 -0.325 0.000 0.864 72 D CB -0.084 40.346 40.800 -0.616 0.000 0.933 72 D HN 0.398 nan 8.370 nan 0.000 0.499 73 Y N -0.812 119.615 120.300 0.211 0.000 2.531 73 Y HA 0.316 4.866 4.550 0.000 0.000 0.249 73 Y C 0.003 176.105 175.900 0.337 0.000 1.168 73 Y CA -0.406 57.841 58.100 0.244 0.000 1.226 73 Y CB 1.034 39.565 38.460 0.118 0.000 1.177 73 Y HN -0.326 nan 8.280 nan 0.000 0.527 74 V N 0.272 120.435 119.914 0.415 0.000 2.808 74 V HA 0.867 4.987 4.120 0.000 0.000 0.308 74 V C -0.510 175.643 176.094 0.099 0.000 1.099 74 V CA -1.179 61.325 62.300 0.342 0.000 0.920 74 V CB 1.509 33.482 31.823 0.251 0.000 1.014 74 V HN 0.101 nan 8.190 nan 0.000 0.425 75 A N 2.905 125.747 122.820 0.036 0.000 2.527 75 A HA 1.080 5.400 4.320 0.000 0.000 0.293 75 A C -0.638 176.916 177.584 -0.051 0.000 1.117 75 A CA -0.248 51.665 52.037 -0.207 0.000 0.723 75 A CB 2.138 20.721 19.000 -0.695 0.000 1.313 75 A HN 1.848 nan 8.150 nan 0.000 0.411 76 A N -0.064 122.658 122.820 -0.163 0.000 2.475 76 A HA 0.782 5.102 4.320 0.000 0.000 0.301 76 A C -0.582 176.849 177.584 -0.255 0.000 1.059 76 A CA -0.066 51.780 52.037 -0.319 0.000 0.710 76 A CB 1.319 19.993 19.000 -0.543 0.000 1.288 76 A HN 2.214 nan 8.150 nan 0.000 0.408 77 V N -0.549 119.209 119.914 -0.260 0.000 2.864 77 V HA 0.978 5.098 4.120 0.000 0.000 0.314 77 V C -0.103 175.868 176.094 -0.206 0.000 1.073 77 V CA 0.006 62.193 62.300 -0.188 0.000 0.956 77 V CB 1.281 33.021 31.823 -0.138 0.000 1.023 77 V HN 1.489 nan 8.190 nan 0.000 0.435 78 T N -0.333 114.130 114.554 -0.151 0.000 2.883 78 T HA 0.815 5.165 4.350 0.000 0.000 0.296 78 T C -0.464 174.183 174.700 -0.088 0.000 1.117 78 T CA -0.374 61.647 62.100 -0.131 0.000 1.006 78 T CB 1.785 70.579 68.868 -0.124 0.000 1.191 78 T HN 1.444 nan 8.240 nan 0.000 0.508 79 S N -0.340 115.319 115.700 -0.067 0.000 2.541 79 S HA 0.858 5.328 4.470 0.000 0.000 0.271 79 S C 0.077 174.662 174.600 -0.024 0.000 1.133 79 S CA 0.649 58.823 58.200 -0.044 0.000 0.876 79 S CB 0.930 64.103 63.200 -0.045 0.000 1.105 79 S HN 2.266 nan 8.310 nan 0.000 0.470 80 G N 2.390 111.182 108.800 -0.014 0.000 2.295 80 G HA2 -0.011 3.949 3.960 0.000 0.000 0.195 80 G HA3 -0.011 3.949 3.960 0.000 0.000 0.195 80 G C -1.433 173.470 174.900 0.005 0.000 1.269 80 G CA -0.576 44.525 45.100 0.002 0.000 1.170 80 G HN 1.009 nan 8.290 nan 0.000 0.511 81 L N 1.858 123.092 121.223 0.018 0.000 2.534 81 L HA 0.223 4.563 4.340 0.000 0.000 0.271 81 L C 2.352 179.232 176.870 0.016 0.000 1.178 81 L CA 0.136 54.987 54.840 0.020 0.000 0.907 81 L CB 0.986 43.064 42.059 0.032 0.000 1.164 81 L HN 0.835 nan 8.230 nan 0.000 0.482 82 V N 1.355 121.273 119.914 0.008 0.000 2.343 82 V HA -0.229 3.891 4.120 0.000 0.000 0.247 82 V C 2.268 178.368 176.094 0.011 0.000 1.051 82 V CA 1.669 63.971 62.300 0.002 0.000 1.036 82 V CB -0.928 30.892 31.823 -0.004 0.000 0.654 82 V HN 0.896 nan 8.190 nan 0.000 0.451 83 A N 0.706 123.537 122.820 0.019 0.000 1.902 83 A HA -0.209 4.111 4.320 0.000 0.000 0.217 83 A C 1.900 179.513 177.584 0.048 0.000 1.181 83 A CA 2.011 54.064 52.037 0.027 0.000 0.623 83 A CB -0.901 18.114 19.000 0.025 0.000 0.818 83 A HN 0.562 nan 8.150 nan 0.000 0.443 84 D N 0.231 120.671 120.400 0.066 0.000 2.123 84 D HA -0.090 4.550 4.640 0.000 0.000 0.196 84 D C 2.212 178.557 176.300 0.075 0.000 0.992 84 D CA 1.660 55.738 54.000 0.131 0.000 0.833 84 D CB -0.468 40.437 40.800 0.174 0.000 0.954 84 D HN 0.428 nan 8.370 nan 0.000 0.455 85 A N 0.679 123.515 122.820 0.027 0.000 1.902 85 A HA -0.203 4.117 4.320 0.000 0.000 0.217 85 A C 2.170 179.744 177.584 -0.018 0.000 1.181 85 A CA 1.668 53.695 52.037 -0.018 0.000 0.623 85 A CB -0.503 18.479 19.000 -0.030 0.000 0.818 85 A HN 0.136 nan 8.150 nan 0.000 0.443 86 R N -0.338 120.163 120.500 0.001 0.000 2.080 86 R HA -0.118 4.222 4.340 0.000 0.000 0.236 86 R C 1.979 178.291 176.300 0.019 0.000 1.137 86 R CA 1.936 58.039 56.100 0.005 0.000 0.943 86 R CB -0.556 29.750 30.300 0.011 0.000 0.846 86 R HN 0.277 nan 8.270 nan 0.000 0.431 87 V N 1.565 121.500 119.914 0.036 0.000 2.324 87 V HA -0.293 3.827 4.120 0.000 0.000 0.250 87 V C 2.401 178.512 176.094 0.029 0.000 1.060 87 V CA 1.902 64.235 62.300 0.055 0.000 1.042 87 V CB -0.406 31.476 31.823 0.099 0.000 0.650 87 V HN 0.366 nan 8.190 nan 0.000 0.450 88 L N -0.884 120.308 121.223 -0.052 0.000 2.056 88 L HA -0.118 4.222 4.340 0.000 0.000 0.207 88 L C 2.460 179.358 176.870 0.047 0.000 1.078 88 L CA 0.972 55.745 54.840 -0.112 0.000 0.749 88 L CB -0.529 41.376 42.059 -0.256 0.000 0.901 88 L HN 0.178 nan 8.230 nan 0.000 0.433 89 V N -0.106 119.824 119.914 0.027 0.000 2.392 89 V HA -0.320 3.800 4.120 0.000 0.000 0.249 89 V C 2.009 178.149 176.094 0.077 0.000 1.059 89 V CA 1.930 64.260 62.300 0.050 0.000 1.051 89 V CB -0.495 31.326 31.823 -0.004 0.000 0.658 89 V HN 0.487 nan 8.190 nan 0.000 0.455 90 D N -1.058 119.386 120.400 0.073 0.000 2.194 90 D HA -0.120 4.520 4.640 0.000 0.000 0.204 90 D C 1.924 178.272 176.300 0.080 0.000 0.964 90 D CA 0.959 54.996 54.000 0.063 0.000 0.846 90 D CB -0.058 40.772 40.800 0.049 0.000 0.962 90 D HN 0.496 nan 8.370 nan 0.000 0.490 91 F N 2.346 122.283 119.950 -0.021 0.000 2.102 91 F HA -0.191 4.336 4.527 0.000 0.000 0.298 91 F C 2.340 178.131 175.800 -0.015 0.000 1.105 91 F CA 1.625 59.609 58.000 -0.027 0.000 1.239 91 F CB -0.077 38.885 39.000 -0.063 0.000 0.991 91 F HN -0.095 nan 8.300 nan 0.000 0.474 92 A N 0.537 123.481 122.820 0.208 0.000 1.908 92 A HA -0.215 4.105 4.320 0.000 0.000 0.218 92 A C 2.283 179.866 177.584 -0.002 0.000 1.181 92 A CA 1.941 54.058 52.037 0.133 0.000 0.627 92 A CB -0.730 18.437 19.000 0.279 0.000 0.818 92 A HN 0.487 nan 8.150 nan 0.000 0.445 93 R N -0.807 119.695 120.500 0.003 0.000 2.062 93 R HA 0.041 4.381 4.340 0.000 0.000 0.229 93 R C 2.011 178.267 176.300 -0.073 0.000 1.128 93 R CA 1.499 57.588 56.100 -0.019 0.000 0.960 93 R CB -0.436 29.862 30.300 -0.004 0.000 0.855 93 R HN 0.556 nan 8.270 nan 0.000 0.432 94 I N 0.080 120.578 120.570 -0.120 0.000 2.286 94 I HA -0.288 3.882 4.170 0.000 0.000 0.248 94 I C 2.474 178.454 176.117 -0.229 0.000 1.115 94 I CA 1.102 62.305 61.300 -0.161 0.000 1.392 94 I CB -0.235 37.658 38.000 -0.179 0.000 1.065 94 I HN 0.137 nan 8.210 nan 0.000 0.418 95 S N 0.184 115.674 115.700 -0.350 0.000 2.368 95 S HA -0.156 4.314 4.470 0.000 0.000 0.225 95 S C 2.235 176.739 174.600 -0.160 0.000 1.030 95 S CA 1.338 59.338 58.200 -0.334 0.000 0.999 95 S CB -0.210 62.730 63.200 -0.433 0.000 0.844 95 S HN 0.492 nan 8.310 nan 0.000 0.459 96 A N 1.102 123.857 122.820 -0.109 0.000 1.902 96 A HA -0.120 4.201 4.320 0.000 0.000 0.217 96 A C 2.176 179.742 177.584 -0.029 0.000 1.181 96 A CA 1.442 53.451 52.037 -0.047 0.000 0.623 96 A CB -0.645 18.347 19.000 -0.013 0.000 0.818 96 A HN 0.504 nan 8.150 nan 0.000 0.443 97 Q N -0.448 119.325 119.800 -0.044 0.000 2.167 97 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 97 Q C 2.095 178.070 176.000 -0.043 0.000 0.970 97 Q CA 1.598 57.382 55.803 -0.031 0.000 0.855 97 Q CB -0.444 28.273 28.738 -0.034 0.000 0.911 97 Q HN 0.830 nan 8.270 nan 0.000 0.438 98 Q N 0.485 120.243 119.800 -0.070 0.000 2.084 98 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 98 Q C 1.992 177.959 176.000 -0.055 0.000 0.978 98 Q CA 1.529 57.287 55.803 -0.074 0.000 0.844 98 Q CB -0.022 28.657 28.738 -0.098 0.000 0.898 98 Q HN 0.445 nan 8.270 nan 0.000 0.426 99 E N 0.653 120.844 120.200 -0.015 0.000 2.072 99 E HA -0.197 4.153 4.350 0.000 0.000 0.191 99 E C 1.608 178.263 176.600 0.091 0.000 0.985 99 E CA 0.953 57.397 56.400 0.074 0.000 0.801 99 E CB 0.187 29.948 29.700 0.101 0.000 0.750 99 E HN 0.177 nan 8.360 nan 0.000 0.452 100 K N 0.051 120.480 120.400 0.048 0.000 2.097 100 K HA -0.095 4.225 4.320 0.000 0.000 0.205 100 K C 2.164 178.773 176.600 0.015 0.000 1.050 100 K CA 1.183 57.501 56.287 0.051 0.000 0.938 100 K CB 0.026 32.551 32.500 0.043 0.000 0.718 100 K HN 0.080 nan 8.250 nan 0.000 0.442 101 V N 1.333 121.233 119.914 -0.024 0.000 2.358 101 V HA -0.222 3.898 4.120 0.000 0.000 0.246 101 V C 2.150 178.180 176.094 -0.106 0.000 1.047 101 V CA 2.007 64.276 62.300 -0.052 0.000 1.035 101 V CB -0.564 31.225 31.823 -0.056 0.000 0.658 101 V HN 0.386 nan 8.190 nan 0.000 0.452 102 T N -0.829 113.610 114.554 -0.191 0.000 2.737 102 T HA -0.158 4.192 4.350 0.000 0.000 0.265 102 T C 1.528 175.944 174.700 -0.473 0.000 1.038 102 T CA 1.942 63.786 62.100 -0.426 0.000 1.144 102 T CB -0.251 68.167 68.868 -0.750 0.000 0.866 102 T HN 0.561 nan 8.240 nan 0.000 0.434 103 Y N -0.490 119.800 120.300 -0.016 0.000 2.426 103 Y HA 0.462 5.012 4.550 0.000 0.000 0.249 103 Y C 1.959 177.852 175.900 -0.012 0.000 1.103 103 Y CA -0.222 57.868 58.100 -0.015 0.000 1.256 103 Y CB 0.356 38.805 38.460 -0.018 0.000 1.208 103 Y HN 0.308 nan 8.280 nan 0.000 0.519 104 G N 0.506 109.372 108.800 0.111 0.000 2.217 104 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 104 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 104 G C 0.300 175.242 174.900 0.070 0.000 0.990 104 G CA 0.372 45.514 45.100 0.070 0.000 0.627 104 G HN 0.737 nan 8.290 nan 0.000 0.522 105 S N -1.786 113.970 115.700 0.094 0.000 2.655 105 S HA 0.659 5.129 4.470 0.000 0.000 0.266 105 S C -1.145 173.488 174.600 0.055 0.000 1.149 105 S CA -0.364 57.871 58.200 0.057 0.000 0.818 105 S CB 1.639 64.849 63.200 0.017 0.000 1.130 105 S HN 1.103 nan 8.310 nan 0.000 0.476 106 L N 2.680 123.916 121.223 0.022 0.000 2.426 106 L HA 0.465 4.805 4.340 0.000 0.000 0.255 106 L C 0.635 177.486 176.870 -0.033 0.000 1.080 106 L CA -0.483 54.361 54.840 0.005 0.000 0.960 106 L CB 0.738 42.813 42.059 0.027 0.000 1.326 106 L HN 0.759 nan 8.230 nan 0.000 0.441 107 V N 1.889 121.764 119.914 -0.064 0.000 2.332 107 V HA -0.152 3.968 4.120 0.000 0.000 0.248 107 V C 0.921 176.979 176.094 -0.060 0.000 1.055 107 V CA 1.431 63.686 62.300 -0.075 0.000 1.038 107 V CB -0.421 31.338 31.823 -0.106 0.000 0.651 107 V HN 0.727 nan 8.190 nan 0.000 0.450 108 N N -0.777 117.884 118.700 -0.065 0.000 2.540 108 N HA 0.314 5.054 4.740 0.000 0.000 0.275 108 N C 0.377 175.848 175.510 -0.064 0.000 1.053 108 N CA -0.271 52.752 53.050 -0.046 0.000 0.876 108 N CB 1.535 39.989 38.487 -0.055 0.000 1.284 108 N HN 0.137 nan 8.380 nan 0.000 0.518 109 I N 1.503 122.055 120.570 -0.030 0.000 2.423 109 I HA -0.238 3.932 4.170 0.000 0.000 0.254 109 I C 2.106 178.040 176.117 -0.304 0.000 1.151 109 I CA 0.947 62.193 61.300 -0.090 0.000 1.421 109 I CB 0.116 38.146 38.000 0.050 0.000 1.079 109 I HN 0.648 nan 8.210 nan 0.000 0.431 110 E N 1.251 121.258 120.200 -0.322 0.000 2.118 110 E HA -0.263 4.087 4.350 0.000 0.000 0.195 110 E C 1.747 178.097 176.600 -0.416 0.000 0.992 110 E CA 1.749 57.787 56.400 -0.603 0.000 0.804 110 E CB 0.018 29.566 29.700 -0.254 0.000 0.741 110 E HN 0.592 nan 8.360 nan 0.000 0.458 111 N N 0.296 118.847 118.700 -0.248 0.000 2.106 111 N HA -0.159 4.581 4.740 0.000 0.000 0.188 111 N C 1.739 177.131 175.510 -0.196 0.000 1.029 111 N CA 0.889 53.831 53.050 -0.181 0.000 0.848 111 N CB -0.223 38.191 38.487 -0.121 0.000 1.007 111 N HN 0.078 nan 8.380 nan 0.000 0.423 112 L N 0.922 122.011 121.223 -0.223 0.000 2.021 112 L HA -0.170 4.170 4.340 0.000 0.000 0.215 112 L C 1.784 178.439 176.870 -0.357 0.000 1.074 112 L CA 1.564 56.256 54.840 -0.248 0.000 0.760 112 L CB -0.643 41.257 42.059 -0.265 0.000 0.889 112 L HN 0.027 nan 8.230 nan 0.000 0.433 113 V N -0.305 119.283 119.914 -0.543 0.000 2.295 113 V HA -0.313 3.807 4.120 0.000 0.000 0.246 113 V C 2.608 178.511 176.094 -0.317 0.000 1.049 113 V CA 2.175 64.098 62.300 -0.628 0.000 1.024 113 V CB -0.741 30.619 31.823 -0.772 0.000 0.648 113 V HN 0.471 nan 8.190 nan 0.000 0.447 114 K N -0.159 120.082 120.400 -0.264 0.000 2.074 114 K HA -0.203 4.117 4.320 0.000 0.000 0.209 114 K C 2.385 178.947 176.600 -0.063 0.000 1.048 114 K CA 1.614 57.820 56.287 -0.135 0.000 0.926 114 K CB -0.293 32.138 32.500 -0.115 0.000 0.713 114 K HN 0.415 nan 8.250 nan 0.000 0.444 115 R N 0.469 120.942 120.500 -0.045 0.000 2.091 115 R HA -0.127 4.213 4.340 0.000 0.000 0.238 115 R C 2.343 178.729 176.300 0.144 0.000 1.136 115 R CA 1.455 57.595 56.100 0.067 0.000 0.959 115 R CB -0.564 29.784 30.300 0.079 0.000 0.856 115 R HN 0.043 nan 8.270 nan 0.000 0.437 116 V N 0.976 120.948 119.914 0.096 0.000 2.358 116 V HA -0.208 3.912 4.120 0.000 0.000 0.246 116 V C 2.443 178.488 176.094 -0.082 0.000 1.047 116 V CA 1.921 64.251 62.300 0.049 0.000 1.035 116 V CB -0.677 31.196 31.823 0.083 0.000 0.658 116 V HN 0.397 nan 8.190 nan 0.000 0.452 117 A N -0.420 122.374 122.820 -0.043 0.000 2.015 117 A HA -0.201 4.119 4.320 0.000 0.000 0.219 117 A C 1.940 179.513 177.584 -0.017 0.000 1.163 117 A CA 1.768 53.790 52.037 -0.025 0.000 0.646 117 A CB -0.446 18.548 19.000 -0.009 0.000 0.806 117 A HN 0.536 nan 8.150 nan 0.000 0.448 118 D N -0.977 119.416 120.400 -0.011 0.000 2.137 118 D HA -0.098 4.542 4.640 0.000 0.000 0.202 118 D C 2.067 178.377 176.300 0.017 0.000 0.970 118 D CA 1.510 55.523 54.000 0.022 0.000 0.837 118 D CB -0.330 40.495 40.800 0.042 0.000 0.981 118 D HN 0.526 nan 8.370 nan 0.000 0.475 119 Q N 0.253 120.002 119.800 -0.085 0.000 2.135 119 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 119 Q C 1.991 177.945 176.000 -0.076 0.000 0.981 119 Q CA 1.363 57.055 55.803 -0.185 0.000 0.856 119 Q CB -0.158 28.158 28.738 -0.703 0.000 0.902 119 Q HN 0.262 nan 8.270 nan 0.000 0.425 120 M N -0.606 118.932 119.600 -0.103 0.000 2.156 120 M HA -0.124 4.356 4.480 0.000 0.000 0.264 120 M C 2.263 178.655 176.300 0.153 0.000 1.067 120 M CA 1.428 56.745 55.300 0.028 0.000 1.131 120 M CB -0.266 32.307 32.600 -0.044 0.000 1.368 120 M HN 0.263 nan 8.290 nan 0.000 0.416 121 Q N 1.056 120.921 119.800 0.109 0.000 2.084 121 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 121 Q C 1.823 177.931 176.000 0.180 0.000 0.978 121 Q CA 1.809 57.683 55.803 0.119 0.000 0.844 121 Q CB -0.310 28.479 28.738 0.084 0.000 0.898 121 Q HN 0.633 nan 8.270 nan 0.000 0.426 122 Q N -0.825 119.118 119.800 0.239 0.000 2.181 122 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 122 Q C 0.929 177.161 176.000 0.386 0.000 0.980 122 Q CA 1.471 57.478 55.803 0.341 0.000 0.862 122 Q CB -0.097 28.823 28.738 0.303 0.000 0.905 122 Q HN 0.407 nan 8.270 nan 0.000 0.429 123 Y N -0.191 120.189 120.300 0.134 0.000 2.529 123 Y HA 0.034 4.584 4.550 0.000 0.000 0.290 123 Y C 1.759 177.688 175.900 0.048 0.000 1.177 123 Y CA 1.149 59.298 58.100 0.082 0.000 1.305 123 Y CB 0.299 38.768 38.460 0.014 0.000 1.047 123 Y HN 0.263 nan 8.280 nan 0.000 0.522 124 T N -3.935 110.717 114.554 0.164 0.000 3.145 124 T HA 0.115 4.465 4.350 0.000 0.000 0.255 124 T C 1.178 175.856 174.700 -0.038 0.000 1.039 124 T CA 0.210 62.336 62.100 0.044 0.000 0.928 124 T CB 0.282 69.166 68.868 0.027 0.000 1.029 124 T HN 0.381 nan 8.240 nan 0.000 0.554 125 Q N -0.739 119.043 119.800 -0.030 0.000 2.237 125 Q HA 0.300 4.641 4.340 0.000 0.000 0.254 125 Q C -0.966 174.798 176.000 -0.394 0.000 0.771 125 Q CA -0.287 55.381 55.803 -0.225 0.000 0.958 125 Q CB 0.885 29.442 28.738 -0.301 0.000 1.202 125 Q HN 0.638 nan 8.270 nan 0.000 0.492 126 Y N 0.064 120.311 120.300 -0.087 0.000 2.328 126 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 126 Y C 0.780 176.610 175.900 -0.118 0.000 1.008 126 Y CA -0.670 57.370 58.100 -0.101 0.000 1.129 126 Y CB 1.573 39.956 38.460 -0.128 0.000 1.185 126 Y HN 0.048 nan 8.280 nan 0.000 0.476 127 G N 0.585 109.400 108.800 0.024 0.000 2.594 127 G HA2 0.389 4.349 3.960 0.000 0.000 0.243 127 G HA3 0.389 4.349 3.960 0.000 0.000 0.243 127 G C 0.871 175.762 174.900 -0.015 0.000 1.229 127 G CA 0.147 45.241 45.100 -0.011 0.000 0.843 127 G HN 1.230 nan 8.290 nan 0.000 0.578 128 G N -1.601 107.178 108.800 -0.034 0.000 2.194 128 G HA2 0.004 3.964 3.960 0.000 0.000 0.236 128 G HA3 0.004 3.964 3.960 0.000 0.000 0.236 128 G C 0.302 175.153 174.900 -0.081 0.000 0.987 128 G CA 0.790 45.861 45.100 -0.048 0.000 0.635 128 G HN 2.107 nan 8.290 nan 0.000 0.520 129 V N -1.758 118.091 119.914 -0.108 0.000 2.962 129 V HA 0.941 5.061 4.120 0.000 0.000 0.313 129 V C -0.014 176.042 176.094 -0.063 0.000 1.099 129 V CA -0.806 61.413 62.300 -0.135 0.000 0.971 129 V CB 1.672 33.265 31.823 -0.382 0.000 1.028 129 V HN 0.917 nan 8.190 nan 0.000 0.430 130 R N 1.803 122.291 120.500 -0.021 0.000 2.598 130 R HA 0.799 5.139 4.340 0.000 0.000 0.279 130 R C -2.790 173.527 176.300 0.027 0.000 0.984 130 R CA -1.750 54.352 56.100 0.004 0.000 0.999 130 R CB 0.956 31.256 30.300 -0.000 0.000 1.114 130 R HN 0.495 nan 8.270 nan 0.000 0.493 131 P HA -0.024 nan 4.420 nan 0.000 0.271 131 P C -1.139 176.142 177.300 -0.032 0.000 1.233 131 P CA -0.095 63.039 63.100 0.057 0.000 0.789 131 P CB 0.189 31.941 31.700 0.086 0.000 0.951 132 Y N -0.399 119.904 120.300 0.005 0.000 2.402 132 Y HA 0.331 4.881 4.550 0.000 0.000 0.333 132 Y C 1.787 177.683 175.900 -0.007 0.000 1.076 132 Y CA 0.169 58.247 58.100 -0.036 0.000 1.299 132 Y CB -0.066 38.330 38.460 -0.108 0.000 1.197 132 Y HN 0.362 nan 8.280 nan 0.000 0.517 133 G N 3.505 112.383 108.800 0.129 0.000 3.343 133 G HA2 0.435 4.395 3.960 0.000 0.000 0.264 133 G HA3 0.435 4.395 3.960 0.000 0.000 0.264 133 G C -0.942 174.001 174.900 0.072 0.000 0.884 133 G CA -0.140 45.013 45.100 0.088 0.000 1.916 133 G HN 0.420 nan 8.290 nan 0.000 0.618 134 V N -0.058 119.899 119.914 0.072 0.000 2.932 134 V HA 0.569 4.689 4.120 0.000 0.000 0.307 134 V C -0.269 175.832 176.094 0.012 0.000 1.147 134 V CA -0.844 61.472 62.300 0.028 0.000 0.951 134 V CB 2.182 34.009 31.823 0.007 0.000 1.031 134 V HN 0.337 nan 8.190 nan 0.000 0.426 135 S N 3.350 119.044 115.700 -0.009 0.000 2.532 135 S HA 0.924 5.394 4.470 0.000 0.000 0.301 135 S C -0.995 173.567 174.600 -0.062 0.000 1.083 135 S CA -0.512 57.679 58.200 -0.015 0.000 1.025 135 S CB 1.547 64.742 63.200 -0.010 0.000 1.056 135 S HN 0.480 nan 8.310 nan 0.000 0.494 136 L N 2.177 123.358 121.223 -0.070 0.000 2.388 136 L HA 0.667 5.007 4.340 0.000 0.000 0.264 136 L C -0.880 175.894 176.870 -0.160 0.000 0.998 136 L CA -0.385 54.336 54.840 -0.199 0.000 0.817 136 L CB 1.248 43.091 42.059 -0.360 0.000 1.338 136 L HN 0.531 nan 8.230 nan 0.000 0.414 137 I N 1.548 121.972 120.570 -0.244 0.000 2.404 137 I HA 0.457 4.627 4.170 0.000 0.000 0.293 137 I C -1.123 174.848 176.117 -0.243 0.000 0.992 137 I CA -0.241 60.988 61.300 -0.118 0.000 1.149 137 I CB 1.425 39.372 38.000 -0.087 0.000 1.315 137 I HN 0.336 nan 8.210 nan 0.000 0.446 138 F N 4.609 124.637 119.950 0.131 0.000 2.458 138 F HA 0.745 5.272 4.527 0.000 0.000 0.336 138 F C 0.294 176.213 175.800 0.199 0.000 1.114 138 F CA -0.537 57.552 58.000 0.149 0.000 0.987 138 F CB 1.922 41.021 39.000 0.166 0.000 1.130 138 F HN 0.403 nan 8.300 nan 0.000 0.458 139 A N 2.111 125.145 122.820 0.356 0.000 2.398 139 A HA 0.935 5.255 4.320 0.000 0.000 0.301 139 A C -0.484 177.333 177.584 0.387 0.000 1.041 139 A CA -0.193 52.032 52.037 0.314 0.000 0.711 139 A CB 1.439 20.586 19.000 0.245 0.000 1.240 139 A HN 1.067 nan 8.150 nan 0.000 0.420 140 G N 0.393 109.370 108.800 0.295 0.000 2.488 140 G HA2 0.534 4.494 3.960 0.000 0.000 0.301 140 G HA3 0.534 4.494 3.960 0.000 0.000 0.301 140 G C -1.702 173.280 174.900 0.136 0.000 1.339 140 G CA -0.594 44.675 45.100 0.282 0.000 0.803 140 G HN 0.620 nan 8.290 nan 0.000 0.482 141 I N 1.767 122.407 120.570 0.116 0.000 2.441 141 I HA 0.508 4.678 4.170 0.000 0.000 0.295 141 I C -0.693 175.441 176.117 0.028 0.000 0.994 141 I CA -0.553 60.770 61.300 0.037 0.000 1.144 141 I CB 1.256 39.253 38.000 -0.004 0.000 1.314 141 I HN 0.836 nan 8.210 nan 0.000 0.445 142 D N 3.656 124.058 120.400 0.002 0.000 2.837 142 D HA 0.221 4.861 4.640 0.000 0.000 0.294 142 D C 0.191 176.464 176.300 -0.045 0.000 1.158 142 D CA -0.484 53.501 54.000 -0.026 0.000 1.073 142 D CB 0.691 41.498 40.800 0.010 0.000 1.419 142 D HN 0.379 nan 8.370 nan 0.000 0.584 143 Q N -0.925 118.846 119.800 -0.048 0.000 2.369 143 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 143 Q C 1.551 177.531 176.000 -0.033 0.000 0.963 143 Q CA 0.645 56.418 55.803 -0.050 0.000 0.894 143 Q CB -0.091 28.615 28.738 -0.054 0.000 0.965 143 Q HN 0.431 nan 8.270 nan 0.000 0.475 144 I N -0.557 120.003 120.570 -0.017 0.000 2.333 144 I HA -0.060 4.110 4.170 0.000 0.000 0.246 144 I C 1.276 177.385 176.117 -0.014 0.000 1.106 144 I CA 1.390 62.685 61.300 -0.009 0.000 1.411 144 I CB -0.045 37.962 38.000 0.012 0.000 1.082 144 I HN 0.238 nan 8.210 nan 0.000 0.420 145 G N -1.258 107.533 108.800 -0.014 0.000 2.332 145 G HA2 0.104 4.064 3.960 0.000 0.000 0.265 145 G HA3 0.104 4.064 3.960 0.000 0.000 0.265 145 G C -3.021 171.864 174.900 -0.026 0.000 1.329 145 G CA -0.913 44.170 45.100 -0.028 0.000 0.949 145 G HN -0.219 nan 8.290 nan 0.000 0.476 146 P HA 0.489 nan 4.420 nan 0.000 0.276 146 P C -0.679 176.600 177.300 -0.035 0.000 1.235 146 P CA -0.065 62.998 63.100 -0.062 0.000 0.772 146 P CB 0.746 32.363 31.700 -0.138 0.000 0.871 147 R N 2.867 123.378 120.500 0.018 0.000 2.740 147 R HA 0.724 5.064 4.340 0.000 0.000 0.282 147 R C -1.107 175.206 176.300 0.021 0.000 0.969 147 R CA -1.095 55.016 56.100 0.019 0.000 0.918 147 R CB 1.365 31.807 30.300 0.238 0.000 1.175 147 R HN 0.369 nan 8.270 nan 0.000 0.464 148 L N 2.434 123.552 121.223 -0.175 0.000 2.482 148 L HA 0.546 4.886 4.340 0.000 0.000 0.269 148 L C -1.764 174.977 176.870 -0.215 0.000 0.967 148 L CA -0.294 54.511 54.840 -0.058 0.000 0.851 148 L CB 1.100 43.140 42.059 -0.032 0.000 1.242 148 L HN 0.510 nan 8.230 nan 0.000 0.404 149 F N 2.447 122.530 119.950 0.221 0.000 2.577 149 F HA 0.662 5.189 4.527 0.000 0.000 0.318 149 F C -0.190 175.776 175.800 0.277 0.000 1.065 149 F CA -0.472 57.685 58.000 0.262 0.000 0.929 149 F CB 2.020 41.153 39.000 0.222 0.000 1.237 149 F HN 0.599 nan 8.300 nan 0.000 0.468 150 D N -0.033 120.669 120.400 0.503 0.000 2.450 150 D HA 0.599 5.239 4.640 0.000 0.000 0.238 150 D C -1.405 175.087 176.300 0.320 0.000 1.020 150 D CA -0.780 53.414 54.000 0.323 0.000 1.010 150 D CB 1.827 42.728 40.800 0.169 0.000 1.342 150 D HN 0.683 nan 8.370 nan 0.000 0.530 151 C N 1.731 121.158 119.300 0.212 0.000 3.046 151 C HA 0.588 5.048 4.460 0.000 0.000 0.388 151 C C -1.840 173.211 174.990 0.103 0.000 1.041 151 C CA -0.393 58.730 59.018 0.176 0.000 1.241 151 C CB 0.537 28.418 27.740 0.235 0.000 1.638 151 C HN 0.837 nan 8.230 nan 0.000 0.539 152 D N 4.547 124.997 120.400 0.084 0.000 2.621 152 D HA 0.569 5.209 4.640 0.000 0.000 0.255 152 D C -2.330 174.003 176.300 0.056 0.000 1.122 152 D CA -1.447 52.590 54.000 0.061 0.000 1.096 152 D CB 0.822 41.660 40.800 0.064 0.000 1.282 152 D HN 0.222 nan 8.370 nan 0.000 0.619 153 P HA 0.043 nan 4.420 nan 0.000 0.222 153 P C 0.922 178.267 177.300 0.076 0.000 1.147 153 P CA 1.829 64.976 63.100 0.079 0.000 0.790 153 P CB 0.009 31.758 31.700 0.081 0.000 0.780 154 A N -0.842 122.012 122.820 0.056 0.000 2.169 154 A HA 0.373 4.693 4.320 0.000 0.000 0.212 154 A C 1.747 179.361 177.584 0.050 0.000 1.153 154 A CA 0.967 53.031 52.037 0.044 0.000 0.756 154 A CB -1.223 17.794 19.000 0.027 0.000 0.813 154 A HN 0.243 nan 8.150 nan 0.000 0.471 155 G N -1.298 107.533 108.800 0.052 0.000 2.136 155 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 155 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 155 G C 0.306 175.235 174.900 0.048 0.000 0.989 155 G CA 0.382 45.509 45.100 0.045 0.000 0.682 155 G HN 0.608 nan 8.290 nan 0.000 0.522 156 T N 0.721 115.309 114.554 0.057 0.000 2.884 156 T HA 0.592 4.942 4.350 0.000 0.000 0.298 156 T C 0.507 175.263 174.700 0.094 0.000 0.998 156 T CA 0.359 62.498 62.100 0.065 0.000 1.124 156 T CB 1.593 70.499 68.868 0.063 0.000 0.931 156 T HN 0.329 nan 8.240 nan 0.000 0.531 157 I N 3.123 123.753 120.570 0.099 0.000 2.545 157 I HA 0.419 4.589 4.170 0.000 0.000 0.292 157 I C -0.372 175.845 176.117 0.167 0.000 1.040 157 I CA -0.821 60.571 61.300 0.154 0.000 1.068 157 I CB 2.136 40.203 38.000 0.113 0.000 1.251 157 I HN 0.624 nan 8.210 nan 0.000 0.424 158 N N 3.441 122.285 118.700 0.240 0.000 2.277 158 N HA 0.323 5.063 4.740 0.000 0.000 0.286 158 N C -1.527 174.008 175.510 0.041 0.000 1.140 158 N CA -0.876 52.207 53.050 0.054 0.000 0.799 158 N CB 2.285 40.669 38.487 -0.171 0.000 1.596 158 N HN 0.502 nan 8.380 nan 0.000 0.473 159 E N 1.202 121.257 120.200 -0.242 0.000 2.191 159 E HA 0.346 4.696 4.350 0.000 0.000 0.278 159 E C -1.281 175.013 176.600 -0.510 0.000 0.972 159 E CA -0.348 55.761 56.400 -0.485 0.000 0.804 159 E CB 0.824 30.159 29.700 -0.607 0.000 1.110 159 E HN 0.443 nan 8.360 nan 0.000 0.394 160 Y N 1.698 121.840 120.300 -0.265 0.000 2.630 160 Y HA 0.285 4.835 4.550 0.000 0.000 0.337 160 Y C 0.945 176.727 175.900 -0.197 0.000 1.051 160 Y CA -0.746 57.243 58.100 -0.185 0.000 1.121 160 Y CB 1.520 39.891 38.460 -0.150 0.000 1.299 160 Y HN 0.433 nan 8.280 nan 0.000 0.498 161 K N 0.885 121.279 120.400 -0.010 0.000 2.168 161 K HA 0.479 4.799 4.320 0.000 0.000 0.201 161 K C -0.168 176.233 176.600 -0.331 0.000 1.049 161 K CA 0.823 57.031 56.287 -0.131 0.000 0.974 161 K CB 0.462 32.890 32.500 -0.120 0.000 0.792 161 K HN 0.566 nan 8.250 nan 0.000 0.463 162 A N 0.213 122.815 122.820 -0.363 0.000 2.572 162 A HA 0.654 4.974 4.320 0.000 0.000 0.295 162 A C -0.812 176.611 177.584 -0.268 0.000 1.072 162 A CA -0.489 51.339 52.037 -0.349 0.000 0.691 162 A CB 2.089 20.745 19.000 -0.574 0.000 1.291 162 A HN -0.029 nan 8.150 nan 0.000 0.404 163 T N -1.084 113.282 114.554 -0.312 0.000 2.693 163 T HA 0.805 5.155 4.350 0.000 0.000 0.304 163 T C -1.403 173.121 174.700 -0.293 0.000 1.471 163 T CA 0.451 62.274 62.100 -0.461 0.000 0.993 163 T CB 1.397 69.578 68.868 -1.144 0.000 1.554 163 T HN 2.443 nan 8.240 nan 0.000 0.496 164 A N 0.873 123.529 122.820 -0.273 0.000 2.602 164 A HA 0.917 5.237 4.320 0.000 0.000 0.290 164 A C -1.511 175.986 177.584 -0.145 0.000 1.114 164 A CA -0.673 51.262 52.037 -0.170 0.000 0.683 164 A CB 1.099 20.028 19.000 -0.118 0.000 1.281 164 A HN 1.357 nan 8.150 nan 0.000 0.416 165 I N -2.651 117.856 120.570 -0.106 0.000 3.006 165 I HA 0.927 5.097 4.170 0.000 0.000 0.306 165 I C 0.172 176.252 176.117 -0.061 0.000 1.250 165 I CA -0.296 60.957 61.300 -0.077 0.000 0.996 165 I CB 2.011 39.965 38.000 -0.076 0.000 1.261 165 I HN 2.200 nan 8.210 nan 0.000 0.442 166 G N 2.670 111.444 108.800 -0.043 0.000 2.466 166 G HA2 -0.115 3.845 3.960 0.000 0.000 0.316 166 G HA3 -0.115 3.845 3.960 0.000 0.000 0.316 166 G C 0.252 175.137 174.900 -0.025 0.000 1.270 166 G CA 0.030 45.109 45.100 -0.035 0.000 0.982 166 G HN 1.350 nan 8.290 nan 0.000 0.506 167 S N -0.766 114.921 115.700 -0.023 0.000 2.345 167 S HA 0.129 4.599 4.470 0.000 0.000 0.220 167 S C 2.384 176.975 174.600 -0.016 0.000 1.031 167 S CA 2.126 60.317 58.200 -0.015 0.000 0.996 167 S CB -0.597 62.594 63.200 -0.015 0.000 0.882 167 S HN 2.171 nan 8.310 nan 0.000 0.445 168 G N 1.919 110.704 108.800 -0.024 0.000 3.155 168 G HA2 0.045 4.005 3.960 0.000 0.000 0.213 168 G HA3 0.045 4.005 3.960 0.000 0.000 0.213 168 G C 1.034 175.919 174.900 -0.025 0.000 1.196 168 G CA 0.335 45.420 45.100 -0.024 0.000 0.846 168 G HN 0.680 nan 8.290 nan 0.000 0.516 169 K N 0.683 121.068 120.400 -0.026 0.000 2.034 169 K HA -0.208 4.112 4.320 0.000 0.000 0.214 169 K C 1.608 178.200 176.600 -0.014 0.000 1.051 169 K CA 1.990 58.259 56.287 -0.030 0.000 0.931 169 K CB -0.167 32.315 32.500 -0.030 0.000 0.715 169 K HN 0.134 nan 8.250 nan 0.000 0.446 170 D N 0.445 120.846 120.400 0.001 0.000 2.117 170 D HA -0.098 4.542 4.640 0.000 0.000 0.198 170 D C 1.988 178.306 176.300 0.030 0.000 0.982 170 D CA 1.388 55.397 54.000 0.016 0.000 0.828 170 D CB -0.431 40.381 40.800 0.019 0.000 0.967 170 D HN 0.443 nan 8.370 nan 0.000 0.464 171 A N 0.974 123.810 122.820 0.027 0.000 1.869 171 A HA -0.216 4.104 4.320 0.000 0.000 0.218 171 A C 2.571 180.196 177.584 0.069 0.000 1.203 171 A CA 2.055 54.119 52.037 0.045 0.000 0.638 171 A CB -1.022 17.991 19.000 0.022 0.000 0.831 171 A HN 0.157 nan 8.150 nan 0.000 0.450 172 V N -0.428 119.500 119.914 0.024 0.000 2.407 172 V HA -0.221 3.899 4.120 0.000 0.000 0.248 172 V C 2.528 178.664 176.094 0.071 0.000 1.055 172 V CA 1.911 64.222 62.300 0.018 0.000 1.049 172 V CB -0.765 31.031 31.823 -0.046 0.000 0.662 172 V HN 0.379 nan 8.190 nan 0.000 0.455 173 V N 0.074 120.012 119.914 0.040 0.000 2.427 173 V HA -0.194 3.926 4.120 0.000 0.000 0.248 173 V C 2.499 178.641 176.094 0.079 0.000 1.051 173 V CA 2.130 64.453 62.300 0.038 0.000 1.048 173 V CB -0.513 31.315 31.823 0.009 0.000 0.666 173 V HN 0.597 nan 8.190 nan 0.000 0.456 174 S N 0.130 115.885 115.700 0.091 0.000 2.345 174 S HA -0.186 4.284 4.470 0.000 0.000 0.220 174 S C 1.819 176.489 174.600 0.116 0.000 1.031 174 S CA 1.644 59.896 58.200 0.087 0.000 0.996 174 S CB -0.549 62.698 63.200 0.077 0.000 0.882 174 S HN 0.552 nan 8.310 nan 0.000 0.445 175 F N 2.289 122.250 119.950 0.018 0.000 2.120 175 F HA -0.088 4.439 4.527 0.000 0.000 0.300 175 F C 1.825 177.651 175.800 0.044 0.000 1.095 175 F CA 1.222 59.238 58.000 0.026 0.000 1.249 175 F CB -0.345 38.667 39.000 0.020 0.000 0.995 175 F HN 0.089 nan 8.300 nan 0.000 0.480 176 L N -0.401 121.016 121.223 0.323 0.000 2.131 176 L HA -0.137 4.203 4.340 0.000 0.000 0.206 176 L C 2.321 179.275 176.870 0.141 0.000 1.087 176 L CA 1.187 56.178 54.840 0.251 0.000 0.767 176 L CB -0.637 41.527 42.059 0.175 0.000 0.917 176 L HN 0.083 nan 8.230 nan 0.000 0.441 177 E N -0.023 120.230 120.200 0.087 0.000 2.130 177 E HA -0.235 4.115 4.350 0.000 0.000 0.196 177 E C 2.332 178.951 176.600 0.031 0.000 0.998 177 E CA 1.245 57.682 56.400 0.061 0.000 0.806 177 E CB 0.114 29.841 29.700 0.045 0.000 0.738 177 E HN 0.342 nan 8.360 nan 0.000 0.459 178 R N -0.176 120.308 120.500 -0.028 0.000 2.100 178 R HA -0.013 4.327 4.340 0.000 0.000 0.220 178 R C 1.635 177.876 176.300 -0.099 0.000 1.091 178 R CA 0.884 56.932 56.100 -0.087 0.000 0.986 178 R CB 0.192 30.388 30.300 -0.174 0.000 0.888 178 R HN 0.080 nan 8.270 nan 0.000 0.444 179 E N -0.559 119.571 120.200 -0.117 0.000 2.447 179 E HA 0.003 4.353 4.350 0.000 0.000 0.204 179 E C -0.336 176.295 176.600 0.052 0.000 0.977 179 E CA -0.114 56.223 56.400 -0.106 0.000 0.950 179 E CB 0.186 29.711 29.700 -0.292 0.000 0.975 179 E HN 0.164 nan 8.360 nan 0.000 0.496 180 Y N 2.771 123.083 120.300 0.020 0.000 2.442 180 Y HA 0.096 4.646 4.550 0.000 0.000 0.330 180 Y C -0.082 175.841 175.900 0.038 0.000 1.129 180 Y CA 0.161 58.294 58.100 0.055 0.000 1.365 180 Y CB 0.402 38.905 38.460 0.071 0.000 1.233 180 Y HN -0.301 nan 8.280 nan 0.000 0.529 181 K N 4.886 124.900 120.400 -0.643 0.000 2.328 181 K HA 0.345 4.665 4.320 0.000 0.000 0.246 181 K C -0.940 175.129 176.600 -0.886 0.000 0.955 181 K CA -1.034 54.917 56.287 -0.559 0.000 0.817 181 K CB 2.113 34.465 32.500 -0.248 0.000 1.208 181 K HN 0.633 nan 8.250 nan 0.000 0.432 182 E N 1.445 121.390 120.200 -0.426 0.000 2.374 182 E HA 0.067 4.417 4.350 0.000 0.000 0.260 182 E C -0.246 176.298 176.600 -0.093 0.000 1.101 182 E CA -0.429 55.861 56.400 -0.184 0.000 0.907 182 E CB 0.293 30.000 29.700 0.012 0.000 1.014 182 E HN 0.526 nan 8.360 nan 0.000 0.427 183 N N 0.232 118.941 118.700 0.015 0.000 2.741 183 N HA -0.209 4.532 4.740 0.000 0.000 0.250 183 N C -0.435 175.113 175.510 0.064 0.000 1.115 183 N CA 0.609 53.694 53.050 0.058 0.000 0.724 183 N CB -1.582 36.923 38.487 0.030 0.000 1.090 183 N HN 0.426 nan 8.380 nan 0.000 0.558 184 L N 0.619 121.871 121.223 0.048 0.000 2.492 184 L HA 0.108 4.449 4.340 0.000 0.000 0.280 184 L C -1.474 175.452 176.870 0.093 0.000 1.240 184 L CA -0.902 53.960 54.840 0.037 0.000 0.831 184 L CB -0.113 41.945 42.059 -0.001 0.000 1.100 184 L HN -0.139 nan 8.230 nan 0.000 0.505 185 P HA 0.015 nan 4.420 nan 0.000 0.272 185 P C 0.304 177.489 177.300 -0.192 0.000 1.230 185 P CA -0.314 62.785 63.100 -0.001 0.000 0.788 185 P CB 0.598 32.298 31.700 0.000 0.000 0.949 186 E N 1.767 121.740 120.200 -0.377 0.000 2.049 186 E HA -0.302 4.048 4.350 0.000 0.000 0.198 186 E C 1.606 177.999 176.600 -0.345 0.000 1.007 186 E CA 1.698 57.614 56.400 -0.806 0.000 0.809 186 E CB -0.098 29.275 29.700 -0.544 0.000 0.749 186 E HN 0.285 nan 8.360 nan 0.000 0.450 187 K N 0.088 120.439 120.400 -0.082 0.000 2.063 187 K HA -0.202 4.118 4.320 0.000 0.000 0.208 187 K C 2.067 178.748 176.600 0.136 0.000 1.048 187 K CA 1.902 58.267 56.287 0.130 0.000 0.928 187 K CB 0.032 32.610 32.500 0.129 0.000 0.713 187 K HN 0.205 nan 8.250 nan 0.000 0.442 188 E N -0.351 119.868 120.200 0.031 0.000 2.107 188 E HA -0.147 4.203 4.350 0.000 0.000 0.191 188 E C 1.973 178.585 176.600 0.020 0.000 0.982 188 E CA 0.809 57.233 56.400 0.042 0.000 0.809 188 E CB -0.054 29.655 29.700 0.015 0.000 0.756 188 E HN 0.344 nan 8.360 nan 0.000 0.459 189 A N 1.184 123.970 122.820 -0.056 0.000 1.883 189 A HA -0.172 4.148 4.320 0.000 0.000 0.217 189 A C 2.534 180.082 177.584 -0.060 0.000 1.186 189 A CA 1.395 53.408 52.037 -0.041 0.000 0.624 189 A CB -0.828 18.099 19.000 -0.122 0.000 0.822 189 A HN 0.122 nan 8.150 nan 0.000 0.444 190 V N -0.171 119.646 119.914 -0.161 0.000 2.392 190 V HA -0.236 3.885 4.120 0.000 0.000 0.249 190 V C 2.704 178.694 176.094 -0.173 0.000 1.059 190 V CA 2.451 64.576 62.300 -0.293 0.000 1.051 190 V CB -1.341 30.108 31.823 -0.623 0.000 0.658 190 V HN 0.622 nan 8.190 nan 0.000 0.455 191 T N 0.386 114.972 114.554 0.052 0.000 2.737 191 T HA -0.147 4.203 4.350 0.000 0.000 0.265 191 T C 1.911 176.661 174.700 0.084 0.000 1.038 191 T CA 1.602 63.802 62.100 0.167 0.000 1.144 191 T CB -0.339 68.665 68.868 0.227 0.000 0.866 191 T HN 0.296 nan 8.240 nan 0.000 0.434 192 L N 1.611 122.886 121.223 0.087 0.000 2.042 192 L HA 0.031 4.371 4.340 0.000 0.000 0.210 192 L C 2.507 179.412 176.870 0.058 0.000 1.076 192 L CA 2.042 56.963 54.840 0.135 0.000 0.749 192 L CB -1.226 40.935 42.059 0.170 0.000 0.893 192 L HN 0.300 nan 8.230 nan 0.000 0.432 193 G N -0.308 108.492 108.800 0.000 0.000 2.418 193 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 193 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 193 G C 1.529 176.348 174.900 -0.135 0.000 1.158 193 G CA 0.874 45.933 45.100 -0.069 0.000 0.771 193 G HN 0.368 nan 8.290 nan 0.000 0.545 194 I N 0.873 121.373 120.570 -0.117 0.000 2.226 194 I HA -0.088 4.082 4.170 0.000 0.000 0.245 194 I C 2.531 178.565 176.117 -0.139 0.000 1.100 194 I CA 1.208 62.445 61.300 -0.106 0.000 1.374 194 I CB -0.841 37.140 38.000 -0.031 0.000 1.057 194 I HN 0.214 nan 8.210 nan 0.000 0.413 195 K N 0.940 121.256 120.400 -0.140 0.000 2.057 195 K HA -0.156 4.164 4.320 0.000 0.000 0.207 195 K C 2.232 178.433 176.600 -0.665 0.000 1.049 195 K CA 1.556 57.708 56.287 -0.224 0.000 0.931 195 K CB 0.020 32.508 32.500 -0.019 0.000 0.714 195 K HN 0.257 nan 8.250 nan 0.000 0.440 196 A N 1.219 123.510 122.820 -0.882 0.000 1.858 196 A HA -0.177 4.143 4.320 0.000 0.000 0.216 196 A C 2.025 179.272 177.584 -0.561 0.000 1.190 196 A CA 1.317 52.637 52.037 -1.195 0.000 0.617 196 A CB -0.731 17.942 19.000 -0.545 0.000 0.827 196 A HN 0.339 nan 8.150 nan 0.000 0.443 197 L N 0.066 121.093 121.223 -0.327 0.000 2.013 197 L HA -0.218 4.122 4.340 0.000 0.000 0.212 197 L C 2.292 179.061 176.870 -0.169 0.000 1.073 197 L CA 2.375 57.098 54.840 -0.196 0.000 0.753 197 L CB -0.599 41.373 42.059 -0.145 0.000 0.890 197 L HN 0.389 nan 8.230 nan 0.000 0.432 198 K N -0.851 119.442 120.400 -0.178 0.000 2.103 198 K HA -0.171 4.149 4.320 0.000 0.000 0.207 198 K C 2.155 178.690 176.600 -0.107 0.000 1.048 198 K CA 1.581 57.797 56.287 -0.118 0.000 0.930 198 K CB -0.402 32.042 32.500 -0.092 0.000 0.716 198 K HN 0.578 nan 8.250 nan 0.000 0.444 199 S N 0.722 116.318 115.700 -0.173 0.000 2.465 199 S HA -0.141 4.329 4.470 0.000 0.000 0.241 199 S C 1.896 176.479 174.600 -0.029 0.000 1.000 199 S CA 1.694 59.853 58.200 -0.068 0.000 0.964 199 S CB -0.273 62.911 63.200 -0.026 0.000 0.763 199 S HN 0.337 nan 8.310 nan 0.000 0.512 200 S N 0.530 116.194 115.700 -0.060 0.000 2.486 200 S HA 0.323 4.793 4.470 0.000 0.000 0.220 200 S C 0.735 175.320 174.600 -0.025 0.000 1.011 200 S CA -0.541 57.640 58.200 -0.032 0.000 0.921 200 S CB -0.674 62.499 63.200 -0.045 0.000 0.785 200 S HN 0.499 nan 8.310 nan 0.000 0.517 201 L N 1.993 123.197 121.223 -0.033 0.000 2.473 201 L HA 0.186 4.526 4.340 0.000 0.000 0.265 201 L C 0.247 177.111 176.870 -0.010 0.000 1.243 201 L CA 0.128 54.955 54.840 -0.022 0.000 0.822 201 L CB 0.191 42.235 42.059 -0.025 0.000 1.101 201 L HN 0.361 nan 8.230 nan 0.000 0.507 202 E N 0.662 120.858 120.200 -0.007 0.000 2.073 202 E HA 0.205 4.555 4.350 0.000 0.000 0.269 202 E C -0.851 175.749 176.600 0.000 0.000 0.917 202 E CA -0.813 55.586 56.400 -0.001 0.000 0.757 202 E CB 0.849 30.549 29.700 -0.001 0.000 1.111 202 E HN 0.386 nan 8.360 nan 0.000 0.410 203 E N 2.051 122.253 120.200 0.004 0.000 2.459 203 E HA 0.158 4.508 4.350 0.000 0.000 0.264 203 E C 1.075 177.677 176.600 0.003 0.000 1.055 203 E CA 0.558 56.961 56.400 0.004 0.000 0.957 203 E CB 0.172 29.877 29.700 0.009 0.000 0.952 203 E HN 0.693 nan 8.360 nan 0.000 0.448 204 G N 1.434 110.236 108.800 0.003 0.000 4.677 204 G HA2 -0.362 3.598 3.960 0.000 0.000 0.215 204 G HA3 -0.362 3.598 3.960 0.000 0.000 0.215 204 G C 0.069 174.969 174.900 -0.000 0.000 1.506 204 G CA -0.010 45.091 45.100 0.002 0.000 1.016 204 G HN 0.828 nan 8.290 nan 0.000 0.653 205 E N 2.195 122.394 120.200 -0.002 0.000 2.529 205 E HA 0.316 4.666 4.350 0.000 0.000 0.259 205 E C -0.198 176.398 176.600 -0.006 0.000 0.966 205 E CA 0.581 56.978 56.400 -0.005 0.000 0.937 205 E CB 0.137 29.833 29.700 -0.007 0.000 0.923 205 E HN 0.494 nan 8.360 nan 0.000 0.468 206 E N 3.176 123.373 120.200 -0.006 0.000 2.288 206 E HA 0.206 4.556 4.350 0.000 0.000 0.268 206 E C -1.069 175.526 176.600 -0.009 0.000 0.885 206 E CA -1.093 55.303 56.400 -0.006 0.000 0.767 206 E CB 1.640 31.338 29.700 -0.002 0.000 1.220 206 E HN 0.338 nan 8.360 nan 0.000 0.427 207 L N 3.637 124.853 121.223 -0.011 0.000 2.407 207 L HA 0.152 4.492 4.340 0.000 0.000 0.282 207 L C 0.000 176.866 176.870 -0.007 0.000 1.110 207 L CA 0.411 55.242 54.840 -0.015 0.000 0.863 207 L CB -0.161 41.885 42.059 -0.023 0.000 1.207 207 L HN 0.373 nan 8.230 nan 0.000 0.454 208 K N 3.509 123.905 120.400 -0.007 0.000 2.332 208 K HA 0.480 4.800 4.320 0.000 0.000 0.246 208 K C 0.181 176.782 176.600 0.001 0.000 1.066 208 K CA -0.241 56.045 56.287 -0.001 0.000 0.898 208 K CB 0.133 32.631 32.500 -0.003 0.000 1.192 208 K HN 0.708 nan 8.250 nan 0.000 0.509 209 A N 2.686 125.510 122.820 0.006 0.000 2.505 209 A HA 0.133 4.453 4.320 0.000 0.000 0.271 209 A C -1.977 175.605 177.584 -0.003 0.000 1.112 209 A CA -0.809 51.235 52.037 0.011 0.000 0.781 209 A CB -0.837 18.174 19.000 0.019 0.000 1.059 209 A HN 0.344 nan 8.150 nan 0.000 0.508 210 P HA 0.390 nan 4.420 nan 0.000 0.284 210 P C -0.517 176.760 177.300 -0.040 0.000 1.287 210 P CA -0.659 62.419 63.100 -0.036 0.000 0.824 210 P CB 0.998 32.664 31.700 -0.057 0.000 1.180 211 E N -0.012 120.154 120.200 -0.056 0.000 2.277 211 E HA 0.522 4.872 4.350 0.000 0.000 0.274 211 E C -0.455 176.077 176.600 -0.113 0.000 1.022 211 E CA -0.499 55.866 56.400 -0.058 0.000 0.853 211 E CB 0.775 30.444 29.700 -0.052 0.000 1.086 211 E HN 0.347 nan 8.360 nan 0.000 0.397 212 I N 1.827 122.315 120.570 -0.138 0.000 2.548 212 I HA 0.442 4.612 4.170 0.000 0.000 0.287 212 I C -0.839 175.135 176.117 -0.239 0.000 1.103 212 I CA -0.623 60.489 61.300 -0.312 0.000 1.049 212 I CB 1.891 39.499 38.000 -0.653 0.000 1.232 212 I HN 0.476 nan 8.210 nan 0.000 0.429 213 A N 4.361 127.103 122.820 -0.129 0.000 2.413 213 A HA 0.948 5.268 4.320 0.000 0.000 0.307 213 A C -0.564 177.128 177.584 0.181 0.000 1.087 213 A CA -0.512 51.587 52.037 0.105 0.000 0.750 213 A CB 1.960 21.041 19.000 0.134 0.000 1.296 213 A HN 0.718 nan 8.150 nan 0.000 0.423 214 S N 0.819 116.714 115.700 0.325 0.000 2.556 214 S HA 0.766 5.236 4.470 0.000 0.000 0.271 214 S C -1.080 173.498 174.600 -0.037 0.000 1.135 214 S CA -0.511 57.821 58.200 0.219 0.000 0.858 214 S CB 1.205 64.582 63.200 0.295 0.000 1.114 214 S HN 1.450 nan 8.310 nan 0.000 0.468 215 I N 2.329 122.731 120.570 -0.280 0.000 2.686 215 I HA 0.702 4.872 4.170 0.000 0.000 0.295 215 I C -0.778 175.246 176.117 -0.156 0.000 1.114 215 I CA -0.273 60.793 61.300 -0.390 0.000 1.038 215 I CB 2.306 39.745 38.000 -0.934 0.000 1.238 215 I HN 1.084 nan 8.210 nan 0.000 0.420 216 T N 3.436 117.958 114.554 -0.053 0.000 2.924 216 T HA 0.565 4.915 4.350 0.000 0.000 0.291 216 T C -0.290 174.394 174.700 -0.027 0.000 1.045 216 T CA -0.710 61.371 62.100 -0.031 0.000 1.015 216 T CB 1.654 70.574 68.868 0.086 0.000 1.103 216 T HN 0.302 nan 8.240 nan 0.000 0.496 217 V N 2.196 122.086 119.914 -0.041 0.000 2.720 217 V HA 0.365 4.485 4.120 0.000 0.000 0.307 217 V C 1.895 177.991 176.094 0.002 0.000 1.071 217 V CA 1.589 63.873 62.300 -0.027 0.000 1.199 217 V CB -0.016 31.785 31.823 -0.035 0.000 0.900 217 V HN 1.564 nan 8.190 nan 0.000 0.494 218 G N 3.505 112.307 108.800 0.003 0.000 2.184 218 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 218 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 218 G C 0.013 174.959 174.900 0.076 0.000 0.975 218 G CA 0.467 45.582 45.100 0.025 0.000 0.642 218 G HN 0.720 nan 8.290 nan 0.000 0.536 219 N N -0.637 118.125 118.700 0.104 0.000 2.701 219 N HA 0.671 5.411 4.740 0.000 0.000 0.290 219 N C 0.042 175.678 175.510 0.209 0.000 1.338 219 N CA -0.682 52.447 53.050 0.131 0.000 0.799 219 N CB 0.970 39.502 38.487 0.075 0.000 1.491 219 N HN 0.255 nan 8.380 nan 0.000 0.540 220 K N -0.206 120.263 120.400 0.115 0.000 2.177 220 K HA 0.354 4.674 4.320 0.000 0.000 0.238 220 K C -0.520 176.094 176.600 0.023 0.000 1.015 220 K CA -0.545 55.739 56.287 -0.005 0.000 0.922 220 K CB 0.617 33.051 32.500 -0.110 0.000 1.127 220 K HN 0.376 nan 8.250 nan 0.000 0.469 221 Y N 0.871 121.153 120.300 -0.029 0.000 2.459 221 Y HA -0.012 4.538 4.550 0.000 0.000 0.349 221 Y C 0.544 176.471 175.900 0.044 0.000 1.266 221 Y CA 0.697 58.816 58.100 0.031 0.000 1.483 221 Y CB 0.666 39.134 38.460 0.013 0.000 1.362 221 Y HN 0.416 nan 8.280 nan 0.000 0.628 222 R N 3.356 124.049 120.500 0.321 0.000 2.531 222 R HA 0.361 4.701 4.340 0.000 0.000 0.293 222 R C -2.301 174.189 176.300 0.317 0.000 1.124 222 R CA -0.539 55.702 56.100 0.236 0.000 0.945 222 R CB 0.450 30.858 30.300 0.180 0.000 1.195 222 R HN 0.531 nan 8.270 nan 0.000 0.433 223 I N 5.165 125.874 120.570 0.232 0.000 2.325 223 I HA 0.213 4.383 4.170 0.000 0.000 0.291 223 I C -0.197 176.084 176.117 0.273 0.000 1.019 223 I CA -0.699 60.735 61.300 0.223 0.000 1.302 223 I CB 0.392 38.458 38.000 0.111 0.000 1.401 223 I HN 0.561 nan 8.210 nan 0.000 0.485 224 Y N 4.183 124.506 120.300 0.039 0.000 2.425 224 Y HA 0.087 4.637 4.550 0.000 0.000 0.331 224 Y C 0.844 176.761 175.900 0.028 0.000 1.157 224 Y CA -1.012 57.108 58.100 0.034 0.000 1.372 224 Y CB 0.175 38.645 38.460 0.017 0.000 1.253 224 Y HN 0.601 nan 8.280 nan 0.000 0.536 225 D N 0.739 121.224 120.400 0.142 0.000 2.348 225 D HA 0.062 4.702 4.640 0.000 0.000 0.249 225 D C 1.050 177.411 176.300 0.101 0.000 1.110 225 D CA -0.640 53.415 54.000 0.092 0.000 0.967 225 D CB 0.705 41.535 40.800 0.051 0.000 1.139 225 D HN 0.478 nan 8.370 nan 0.000 0.466 226 Q N 0.648 120.491 119.800 0.071 0.000 2.297 226 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 226 Q C 0.957 177.003 176.000 0.075 0.000 0.981 226 Q CA 1.597 57.441 55.803 0.068 0.000 0.876 226 Q CB -0.426 28.338 28.738 0.044 0.000 0.921 226 Q HN 0.778 nan 8.270 nan 0.000 0.446 227 E N 1.053 121.293 120.200 0.066 0.000 2.051 227 E HA -0.131 4.219 4.350 0.000 0.000 0.189 227 E C 1.926 178.576 176.600 0.083 0.000 0.979 227 E CA 0.798 57.233 56.400 0.057 0.000 0.803 227 E CB -0.060 29.660 29.700 0.033 0.000 0.761 227 E HN 0.552 nan 8.360 nan 0.000 0.451 228 E N 0.931 121.187 120.200 0.094 0.000 2.097 228 E HA -0.186 4.164 4.350 0.000 0.000 0.196 228 E C 2.121 178.917 176.600 0.326 0.000 1.000 228 E CA 1.110 57.596 56.400 0.142 0.000 0.804 228 E CB 0.161 29.896 29.700 0.058 0.000 0.740 228 E HN -0.003 nan 8.360 nan 0.000 0.454 229 V N 0.693 120.784 119.914 0.295 0.000 2.407 229 V HA -0.243 3.877 4.120 0.000 0.000 0.248 229 V C 2.299 178.571 176.094 0.297 0.000 1.055 229 V CA 1.941 64.423 62.300 0.302 0.000 1.049 229 V CB -0.403 31.512 31.823 0.153 0.000 0.662 229 V HN 0.171 nan 8.190 nan 0.000 0.455 230 K N 0.489 121.000 120.400 0.185 0.000 2.097 230 K HA -0.139 4.181 4.320 0.000 0.000 0.206 230 K C 1.998 178.661 176.600 0.105 0.000 1.049 230 K CA 1.247 57.606 56.287 0.120 0.000 0.933 230 K CB -0.232 32.309 32.500 0.068 0.000 0.717 230 K HN 0.376 nan 8.250 nan 0.000 0.442 231 K N -0.764 119.683 120.400 0.078 0.000 2.520 231 K HA -0.150 4.170 4.320 0.000 0.000 0.197 231 K C 0.816 177.294 176.600 -0.202 0.000 1.044 231 K CA 0.955 57.192 56.287 -0.084 0.000 0.938 231 K CB -0.076 32.313 32.500 -0.184 0.000 0.767 231 K HN 0.167 nan 8.250 nan 0.000 0.481 232 F N 0.022 119.988 119.950 0.028 0.000 2.704 232 F HA 0.193 4.720 4.527 0.000 0.000 0.304 232 F C 0.893 176.696 175.800 0.006 0.000 1.094 232 F CA -0.387 57.624 58.000 0.019 0.000 1.275 232 F CB 0.267 39.282 39.000 0.026 0.000 1.073 232 F HN -0.174 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.315 121.223 0.153 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.088 0.000 0.813 233 L CB 0.000 42.099 42.059 0.067 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502