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 2p6f_1_F DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNXXX XXXXXXXXXX XXXHKFWRTQ PVKDFDEKVV DATA SEQUENCE EEGPIDKPKT PEDISDKPLP LLSSFEWCSI DVDNKKQLED VFVLLNENYV DATA SEQUENCE EDRDAGFRFN YTKEFFNWAL KSPGWKKDWH IGVRVKETQK LVAFISAIPV DATA SEQUENCE TLGVRGKQVP SVEINFLCVH KQLRSKRLTP VLIKEITRRV NKCDIWHALY DATA SEQUENCE TAGIVLPAPV STCRYTHRPL NWKKLYEVDF TGLPDGHTEE DMIAENALPA DATA SEQUENCE KTKTAGLRKL KKEDIDQVFE LFKRYQSRFE LIQIFTKEEF EHNFIGEESL DATA SEQUENCE PLDKQVIFSY VVEQPDGKIT DFFSFYSLPF TILNNTKYKD LGIGYLYYYA DATA SEQUENCE TDADFQFKDR FDPKATKALK TRLCELIYDA CILAKNANMD VFNALTSQDN DATA SEQUENCE TLFLDDLKFG PGDGFLNFYL FNYRAKPITG GLNPDNSNDI KRRSNVGVVM DATA SEQUENCE L 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.320 176.300 0.033 0.000 2.045 5 D CA 0.000 54.026 54.000 0.042 0.000 0.868 5 D CB 0.000 40.820 40.800 0.033 0.000 0.688 6 K N 1.387 121.807 120.400 0.034 0.000 2.459 6 K HA 0.260 4.590 4.320 0.016 0.000 0.193 6 K C 1.633 178.257 176.600 0.039 0.000 1.030 6 K CA 0.679 56.983 56.287 0.028 0.000 1.026 6 K CB 0.429 32.945 32.500 0.026 0.000 0.809 6 K HN 0.209 nan 8.250 nan 0.000 0.504 7 A N 1.540 124.399 122.820 0.065 0.000 1.872 7 A HA -0.121 4.209 4.320 0.016 0.000 0.214 7 A C 2.026 179.627 177.584 0.028 0.000 1.187 7 A CA 1.192 53.297 52.037 0.114 0.000 0.614 7 A CB -0.172 18.939 19.000 0.185 0.000 0.826 7 A HN 0.179 nan 8.150 nan 0.000 0.442 8 K N -0.122 120.278 120.400 -0.001 0.000 2.147 8 K HA -0.185 4.145 4.320 0.016 0.000 0.205 8 K C 2.142 178.680 176.600 -0.104 0.000 1.049 8 K CA 1.547 57.787 56.287 -0.077 0.000 0.936 8 K CB -0.147 32.347 32.500 -0.010 0.000 0.722 8 K HN 0.577 nan 8.250 nan 0.000 0.446 9 K N 0.978 121.347 120.400 -0.052 0.000 2.032 9 K HA -0.192 4.138 4.320 0.016 0.000 0.209 9 K C 1.845 178.401 176.600 -0.073 0.000 1.048 9 K CA 1.282 57.541 56.287 -0.048 0.000 0.927 9 K CB -0.010 32.479 32.500 -0.019 0.000 0.712 9 K HN -0.052 nan 8.250 nan 0.000 0.441 10 L N 1.687 122.867 121.223 -0.072 0.000 2.156 10 L HA -0.030 4.320 4.340 0.016 0.000 0.208 10 L C 2.389 179.137 176.870 -0.203 0.000 1.095 10 L CA 1.588 56.386 54.840 -0.070 0.000 0.770 10 L CB -0.651 41.425 42.059 0.028 0.000 0.914 10 L HN 0.346 nan 8.230 nan 0.000 0.439 11 E N -0.301 119.626 120.200 -0.455 0.000 2.077 11 E HA -0.236 4.124 4.350 0.016 0.000 0.193 11 E C 1.652 178.021 176.600 -0.385 0.000 0.989 11 E CA 1.302 57.198 56.400 -0.839 0.000 0.800 11 E CB 0.136 29.152 29.700 -1.140 0.000 0.746 11 E HN 0.470 nan 8.360 nan 0.000 0.452 12 N N 0.338 118.898 118.700 -0.233 0.000 2.270 12 N HA -0.110 4.639 4.740 0.016 0.000 0.181 12 N C 1.635 177.085 175.510 -0.101 0.000 1.016 12 N CA 0.515 53.487 53.050 -0.130 0.000 0.870 12 N CB -0.215 38.220 38.487 -0.086 0.000 0.979 12 N HN 0.142 nan 8.380 nan 0.000 0.431 13 L N 0.182 121.345 121.223 -0.100 0.000 2.131 13 L HA -0.041 4.309 4.340 0.016 0.000 0.210 13 L C 1.844 178.666 176.870 -0.080 0.000 1.092 13 L CA 0.967 55.764 54.840 -0.072 0.000 0.759 13 L CB -0.659 41.367 42.059 -0.055 0.000 0.903 13 L HN 0.136 nan 8.230 nan 0.000 0.435 14 L N -1.332 119.834 121.223 -0.096 0.000 2.341 14 L HA -0.051 4.299 4.340 0.016 0.000 0.214 14 L C 2.277 179.082 176.870 -0.109 0.000 1.115 14 L CA 1.329 56.116 54.840 -0.089 0.000 0.820 14 L CB -0.469 41.569 42.059 -0.035 0.000 0.944 14 L HN 0.167 nan 8.230 nan 0.000 0.452 15 K N -0.945 119.398 120.400 -0.095 0.000 2.116 15 K HA -0.002 4.328 4.320 0.016 0.000 0.203 15 K C 1.903 178.462 176.600 -0.068 0.000 1.052 15 K CA 0.917 57.163 56.287 -0.068 0.000 0.952 15 K CB -0.039 32.432 32.500 -0.048 0.000 0.729 15 K HN 0.270 nan 8.250 nan 0.000 0.446 16 L N 0.763 121.946 121.223 -0.066 0.000 2.217 16 L HA -0.128 4.222 4.340 0.016 0.000 0.211 16 L C 2.250 179.078 176.870 -0.071 0.000 1.107 16 L CA 0.301 55.112 54.840 -0.049 0.000 0.783 16 L CB -0.235 41.802 42.059 -0.037 0.000 0.919 16 L HN 0.132 nan 8.230 nan 0.000 0.442 17 L N -0.354 120.795 121.223 -0.125 0.000 2.141 17 L HA -0.159 4.191 4.340 0.016 0.000 0.209 17 L C 1.706 178.348 176.870 -0.381 0.000 1.094 17 L CA 1.691 56.411 54.840 -0.198 0.000 0.763 17 L CB -0.095 41.832 42.059 -0.220 0.000 0.908 17 L HN 0.254 nan 8.230 nan 0.000 0.437 18 Q N -0.453 119.121 119.800 -0.376 0.000 2.206 18 Q HA 0.283 4.633 4.340 0.016 0.000 0.265 18 Q C -0.678 175.324 176.000 0.004 0.000 0.866 18 Q CA -0.251 55.262 55.803 -0.484 0.000 1.073 18 Q CB 0.457 28.914 28.738 -0.469 0.000 1.165 18 Q HN 0.358 nan 8.270 nan 0.000 0.465 19 L N 2.672 123.923 121.223 0.045 0.000 2.371 19 L HA 0.363 4.713 4.340 0.016 0.000 0.272 19 L C 0.241 177.214 176.870 0.171 0.000 1.124 19 L CA -0.073 54.826 54.840 0.099 0.000 0.816 19 L CB 0.361 42.455 42.059 0.059 0.000 1.129 19 L HN 0.388 nan 8.230 nan 0.000 0.448 20 N N 0.702 119.491 118.700 0.149 0.000 3.951 20 N HA 0.084 4.833 4.740 0.016 0.000 0.222 20 N C -1.624 173.947 175.510 0.103 0.000 1.352 20 N CA -0.902 52.230 53.050 0.137 0.000 0.852 20 N CB 0.464 39.057 38.487 0.177 0.000 1.444 20 N HN 0.346 nan 8.380 nan 0.000 0.473 39 K N 1.180 121.714 120.400 0.222 0.000 2.836 39 K HA 0.061 4.391 4.320 0.016 0.000 0.236 39 K C 0.364 177.097 176.600 0.222 0.000 1.015 39 K CA 0.299 56.690 56.287 0.173 0.000 1.194 39 K CB 0.182 32.748 32.500 0.110 0.000 1.002 39 K HN 0.276 nan 8.250 nan 0.000 0.479 40 F N -1.921 118.072 119.950 0.071 0.000 2.244 40 F HA 0.178 4.714 4.527 0.016 0.000 0.272 40 F C -0.734 174.983 175.800 -0.139 0.000 0.882 40 F CA -0.568 57.383 58.000 -0.082 0.000 1.101 40 F CB 0.365 39.264 39.000 -0.168 0.000 1.097 40 F HN -0.047 nan 8.300 nan 0.000 0.762 41 W N 3.704 124.971 121.300 -0.055 0.000 1.371 41 W HA 0.413 5.083 4.660 0.016 0.000 0.482 41 W C 1.456 177.925 176.519 -0.084 0.000 0.640 41 W CA 0.200 57.445 57.345 -0.167 0.000 2.164 41 W CB 0.059 29.506 29.460 -0.022 0.000 1.613 41 W HN 0.131 nan 8.180 nan 0.000 0.212 42 R N -0.361 120.132 120.500 -0.012 0.000 2.470 42 R HA -0.078 4.272 4.340 0.016 0.000 0.147 42 R C 1.480 177.746 176.300 -0.057 0.000 0.919 42 R CA 1.114 57.225 56.100 0.019 0.000 2.076 42 R CB -0.049 30.298 30.300 0.077 0.000 1.612 42 R HN 0.169 nan 8.270 nan 0.000 0.505 43 T N -0.668 113.792 114.554 -0.158 0.000 3.223 43 T HA 0.347 4.707 4.350 0.016 0.000 0.259 43 T C -0.007 174.537 174.700 -0.259 0.000 1.015 43 T CA -0.369 61.629 62.100 -0.170 0.000 0.908 43 T CB 0.442 69.229 68.868 -0.135 0.000 1.054 43 T HN -0.068 nan 8.240 nan 0.000 0.567 44 Q N 2.071 121.701 119.800 -0.282 0.000 2.394 44 Q HA 0.441 4.791 4.340 0.016 0.000 0.273 44 Q C -2.938 172.980 176.000 -0.137 0.000 1.089 44 Q CA -2.241 53.398 55.803 -0.273 0.000 0.812 44 Q CB 2.336 30.758 28.738 -0.526 0.000 1.353 44 Q HN 0.099 nan 8.270 nan 0.000 0.438 45 P HA 0.167 nan 4.420 nan 0.000 0.226 45 P C -0.668 176.507 177.300 -0.209 0.000 1.832 45 P CA -0.213 62.757 63.100 -0.217 0.000 1.092 45 P CB 0.053 31.584 31.700 -0.280 0.000 1.873 46 V N -1.117 118.760 119.914 -0.061 0.000 3.040 46 V HA 0.539 4.669 4.120 0.016 0.000 0.312 46 V C 0.156 176.219 176.094 -0.051 0.000 1.115 46 V CA -1.509 60.782 62.300 -0.015 0.000 0.998 46 V CB 2.326 34.208 31.823 0.099 0.000 1.042 46 V HN 0.108 nan 8.190 nan 0.000 0.433 47 K N 1.264 121.625 120.400 -0.064 0.000 2.485 47 K HA 0.079 4.409 4.320 0.016 0.000 0.277 47 K C -0.583 175.904 176.600 -0.188 0.000 0.990 47 K CA 0.263 56.490 56.287 -0.100 0.000 0.994 47 K CB 0.553 33.001 32.500 -0.087 0.000 0.906 47 K HN 0.994 nan 8.250 nan 0.000 0.488 48 D N 1.642 121.946 120.400 -0.159 0.000 2.332 48 D HA 0.170 4.820 4.640 0.016 0.000 0.252 48 D C 0.669 176.849 176.300 -0.199 0.000 1.050 48 D CA -0.474 53.407 54.000 -0.199 0.000 0.970 48 D CB 0.578 41.352 40.800 -0.042 0.000 1.141 48 D HN 0.401 nan 8.370 nan 0.000 0.485 49 F N 0.094 120.034 119.950 -0.016 0.000 2.216 49 F HA -0.085 4.452 4.527 0.016 0.000 0.300 49 F C 2.116 177.912 175.800 -0.005 0.000 1.085 49 F CA 0.934 58.928 58.000 -0.011 0.000 1.326 49 F CB -0.292 38.700 39.000 -0.014 0.000 1.027 49 F HN 0.418 nan 8.300 nan 0.000 0.497 50 D N 0.319 120.815 120.400 0.161 0.000 2.224 50 D HA -0.162 4.487 4.640 0.016 0.000 0.205 50 D C 0.713 177.040 176.300 0.046 0.000 0.965 50 D CA 0.319 54.373 54.000 0.090 0.000 0.852 50 D CB -0.988 39.856 40.800 0.073 0.000 0.947 50 D HN 0.383 nan 8.370 nan 0.000 0.494 51 E N 0.419 120.632 120.200 0.021 0.000 2.376 51 E HA 0.103 4.463 4.350 0.016 0.000 0.266 51 E C -0.725 175.873 176.600 -0.003 0.000 1.009 51 E CA -0.262 56.137 56.400 -0.002 0.000 0.902 51 E CB 0.442 30.127 29.700 -0.025 0.000 0.972 51 E HN -0.188 nan 8.360 nan 0.000 0.439 52 K N 4.401 124.800 120.400 -0.002 0.000 2.616 52 K HA 0.276 4.605 4.320 0.016 0.000 0.241 52 K C -1.842 174.753 176.600 -0.008 0.000 0.961 52 K CA -0.613 55.673 56.287 -0.003 0.000 0.942 52 K CB 1.598 34.100 32.500 0.003 0.000 1.153 52 K HN 0.294 nan 8.250 nan 0.000 0.452 53 V N 5.379 125.285 119.914 -0.013 0.000 2.483 53 V HA 0.314 4.443 4.120 0.016 0.000 0.295 53 V C 0.522 176.607 176.094 -0.014 0.000 1.035 53 V CA -0.386 61.903 62.300 -0.018 0.000 0.896 53 V CB 1.789 33.595 31.823 -0.029 0.000 0.986 53 V HN 0.620 nan 8.190 nan 0.000 0.447 54 V N 3.942 123.847 119.914 -0.015 0.000 2.685 54 V HA 0.203 4.333 4.120 0.016 0.000 0.244 54 V C 1.185 177.270 176.094 -0.015 0.000 1.054 54 V CA 0.459 62.752 62.300 -0.011 0.000 1.076 54 V CB -0.300 31.517 31.823 -0.010 0.000 0.725 54 V HN 0.783 nan 8.190 nan 0.000 0.467 55 E N 1.568 121.753 120.200 -0.025 0.000 2.166 55 E HA 0.146 4.505 4.350 0.016 0.000 0.279 55 E C 0.283 176.850 176.600 -0.055 0.000 1.095 55 E CA 0.144 56.523 56.400 -0.035 0.000 0.888 55 E CB 0.752 30.428 29.700 -0.040 0.000 1.041 55 E HN 0.572 nan 8.360 nan 0.000 0.414 56 E N 1.849 122.018 120.200 -0.053 0.000 4.213 56 E HA 0.369 4.729 4.350 0.016 0.000 0.562 56 E C 0.630 177.088 176.600 -0.237 0.000 0.538 56 E CA 0.134 56.482 56.400 -0.086 0.000 3.571 56 E CB -0.041 29.670 29.700 0.019 0.000 2.299 56 E HN 0.712 nan 8.360 nan 0.000 0.416 57 G N 0.717 109.259 108.800 -0.430 0.000 2.796 57 G HA2 -0.183 3.787 3.960 0.016 0.000 0.226 57 G HA3 -0.183 3.787 3.960 0.016 0.000 0.226 57 G C -2.708 171.611 174.900 -0.969 0.000 1.381 57 G CA -0.699 44.005 45.100 -0.659 0.000 0.867 57 G HN 0.234 nan 8.290 nan 0.000 0.552 58 P HA 0.430 nan 4.420 nan 0.000 0.272 58 P C 0.934 178.122 177.300 -0.187 0.000 1.254 58 P CA -0.181 62.744 63.100 -0.293 0.000 0.795 58 P CB 0.368 32.097 31.700 0.048 0.000 1.022 59 I N -2.224 118.292 120.570 -0.089 0.000 3.971 59 I HA 0.181 4.360 4.170 0.016 0.000 0.303 59 I C 0.415 176.487 176.117 -0.075 0.000 1.233 59 I CA 0.332 61.575 61.300 -0.094 0.000 1.346 59 I CB -0.035 37.904 38.000 -0.102 0.000 1.273 59 I HN 0.171 nan 8.210 nan 0.000 0.448 60 D N 3.345 123.713 120.400 -0.053 0.000 2.295 60 D HA 0.113 4.762 4.640 0.016 0.000 0.248 60 D C -0.284 175.968 176.300 -0.080 0.000 1.154 60 D CA -0.375 53.590 54.000 -0.058 0.000 0.857 60 D CB 0.696 41.479 40.800 -0.029 0.000 1.117 60 D HN 0.090 nan 8.370 nan 0.000 0.468 61 K N 3.548 123.895 120.400 -0.088 0.000 2.401 61 K HA 0.023 4.353 4.320 0.016 0.000 0.267 61 K C -2.177 174.320 176.600 -0.171 0.000 1.140 61 K CA -0.803 55.420 56.287 -0.107 0.000 1.199 61 K CB -0.600 31.848 32.500 -0.087 0.000 0.822 61 K HN 0.190 nan 8.250 nan 0.000 0.488 62 P HA -0.052 nan 4.420 nan 0.000 0.261 62 P C -0.729 176.332 177.300 -0.398 0.000 1.173 62 P CA 0.333 63.226 63.100 -0.346 0.000 0.760 62 P CB 0.513 32.069 31.700 -0.240 0.000 0.783 63 K N 0.551 120.539 120.400 -0.687 0.000 2.367 63 K HA 0.729 5.058 4.320 0.016 0.000 0.272 63 K C -0.452 175.739 176.600 -0.680 0.000 1.046 63 K CA -0.724 55.242 56.287 -0.535 0.000 0.895 63 K CB 1.795 34.085 32.500 -0.350 0.000 1.512 63 K HN 0.445 nan 8.250 nan 0.000 0.433 64 T N -3.004 111.431 114.554 -0.198 0.000 2.778 64 T HA 0.319 4.679 4.350 0.016 0.000 0.293 64 T C -2.508 172.366 174.700 0.290 0.000 1.144 64 T CA -1.740 60.458 62.100 0.163 0.000 1.010 64 T CB 1.417 70.348 68.868 0.105 0.000 1.325 64 T HN 0.168 nan 8.240 nan 0.000 0.515 65 P HA -0.095 nan 4.420 nan 0.000 0.224 65 P C 1.263 178.624 177.300 0.102 0.000 1.142 65 P CA 0.950 64.149 63.100 0.166 0.000 0.778 65 P CB 0.046 31.814 31.700 0.114 0.000 0.764 66 E N 0.012 120.263 120.200 0.086 0.000 2.047 66 E HA -0.161 4.199 4.350 0.016 0.000 0.191 66 E C 0.668 177.291 176.600 0.038 0.000 0.987 66 E CA 1.449 57.877 56.400 0.047 0.000 0.799 66 E CB -0.642 29.075 29.700 0.028 0.000 0.752 66 E HN 0.492 nan 8.360 nan 0.000 0.449 67 D N -0.489 119.935 120.400 0.040 0.000 2.363 67 D HA 0.169 4.819 4.640 0.016 0.000 0.214 67 D C -0.168 176.161 176.300 0.048 0.000 1.093 67 D CA -0.005 54.008 54.000 0.022 0.000 0.837 67 D CB 0.413 41.202 40.800 -0.018 0.000 0.948 67 D HN 0.006 nan 8.370 nan 0.000 0.507 68 I N 0.150 120.771 120.570 0.085 0.000 2.530 68 I HA 0.184 4.364 4.170 0.016 0.000 0.297 68 I C 0.325 176.473 176.117 0.052 0.000 1.011 68 I CA -0.843 60.514 61.300 0.094 0.000 1.107 68 I CB 2.042 40.152 38.000 0.183 0.000 1.285 68 I HN -0.196 nan 8.210 nan 0.000 0.436 69 S N 2.384 118.101 115.700 0.029 0.000 2.560 69 S HA -0.004 4.476 4.470 0.016 0.000 0.276 69 S C 0.603 175.201 174.600 -0.002 0.000 1.350 69 S CA 0.290 58.496 58.200 0.010 0.000 1.024 69 S CB 0.272 63.472 63.200 0.000 0.000 0.864 69 S HN 0.732 nan 8.310 nan 0.000 0.536 70 D N 0.835 121.233 120.400 -0.003 0.000 2.474 70 D HA 0.098 4.748 4.640 0.016 0.000 0.213 70 D C -0.077 176.215 176.300 -0.014 0.000 1.120 70 D CA -0.068 53.927 54.000 -0.008 0.000 0.836 70 D CB -0.048 40.754 40.800 0.002 0.000 1.019 70 D HN 0.611 nan 8.370 nan 0.000 0.507 71 K N 1.378 121.772 120.400 -0.010 0.000 2.182 71 K HA 0.523 4.853 4.320 0.016 0.000 0.262 71 K C -2.788 173.804 176.600 -0.014 0.000 0.957 71 K CA -1.854 54.433 56.287 -0.000 0.000 0.842 71 K CB 1.748 34.259 32.500 0.019 0.000 1.099 71 K HN -0.229 nan 8.250 nan 0.000 0.438 72 P HA 0.033 nan 4.420 nan 0.000 0.268 72 P C -0.424 176.941 177.300 0.107 0.000 1.204 72 P CA -0.450 62.619 63.100 -0.051 0.000 0.768 72 P CB 0.485 32.165 31.700 -0.034 0.000 0.842 73 L N 6.144 127.421 121.223 0.090 0.000 2.514 73 L HA 0.128 4.478 4.340 0.016 0.000 0.280 73 L C -1.467 175.638 176.870 0.391 0.000 1.223 73 L CA -0.635 54.326 54.840 0.203 0.000 0.864 73 L CB -0.792 41.356 42.059 0.149 0.000 1.118 73 L HN 0.371 nan 8.230 nan 0.000 0.494 74 P HA 0.215 nan 4.420 nan 0.000 0.274 74 P C -1.021 176.314 177.300 0.057 0.000 1.231 74 P CA -0.282 62.900 63.100 0.136 0.000 0.790 74 P CB 0.934 32.678 31.700 0.073 0.000 0.951 75 L N 1.027 122.212 121.223 -0.063 0.000 2.323 75 L HA 0.405 4.754 4.340 0.016 0.000 0.265 75 L C 0.382 177.224 176.870 -0.048 0.000 1.012 75 L CA -1.453 53.296 54.840 -0.152 0.000 0.820 75 L CB 1.417 43.241 42.059 -0.392 0.000 1.334 75 L HN 0.193 nan 8.230 nan 0.000 0.427 76 L N 0.376 121.599 121.223 -0.000 0.000 2.473 76 L HA 0.126 4.476 4.340 0.016 0.000 0.268 76 L C 0.649 177.566 176.870 0.079 0.000 1.215 76 L CA 0.377 55.251 54.840 0.056 0.000 0.823 76 L CB 0.345 42.454 42.059 0.083 0.000 1.099 76 L HN 0.527 nan 8.230 nan 0.000 0.483 77 S N 1.776 117.484 115.700 0.014 0.000 2.702 77 S HA 0.242 4.721 4.470 0.016 0.000 0.314 77 S C 1.030 175.531 174.600 -0.165 0.000 1.244 77 S CA 0.746 58.913 58.200 -0.055 0.000 1.058 77 S CB -0.456 62.710 63.200 -0.057 0.000 0.783 77 S HN 1.004 nan 8.310 nan 0.000 0.503 78 S N 1.020 116.592 115.700 -0.212 0.000 2.827 78 S HA -0.172 4.308 4.470 0.016 0.000 0.269 78 S C 0.107 174.378 174.600 -0.549 0.000 1.323 78 S CA 0.634 58.606 58.200 -0.380 0.000 1.176 78 S CB -2.244 nan 63.200 nan 0.000 1.436 78 S HN 0.557 nan 8.310 nan 0.000 0.673 79 F N 1.589 121.450 119.950 -0.149 0.000 2.495 79 F HA 0.610 5.146 4.527 0.016 0.000 0.327 79 F C 0.391 176.026 175.800 -0.276 0.000 1.103 79 F CA -0.348 57.526 58.000 -0.209 0.000 0.949 79 F CB 1.633 40.481 39.000 -0.253 0.000 1.142 79 F HN 0.429 nan 8.300 nan 0.000 0.457 80 E N 1.306 121.478 120.200 -0.047 0.000 2.393 80 E HA 0.470 4.829 4.350 0.016 0.000 0.265 80 E C -1.567 174.898 176.600 -0.226 0.000 0.941 80 E CA -1.021 55.283 56.400 -0.161 0.000 0.801 80 E CB 1.848 31.532 29.700 -0.027 0.000 1.313 80 E HN 0.555 nan 8.360 nan 0.000 0.435 81 W N 0.081 121.409 121.300 0.048 0.000 2.225 81 W HA 0.547 5.217 4.660 0.016 0.000 0.377 81 W C -0.031 176.512 176.519 0.039 0.000 1.418 81 W CA -0.220 57.143 57.345 0.030 0.000 1.562 81 W CB 1.327 30.794 29.460 0.012 0.000 1.297 81 W HN 0.823 nan 8.180 nan 0.000 0.686 82 C N -1.720 117.795 119.300 0.359 0.000 3.275 82 C HA 0.659 5.128 4.460 0.016 0.000 0.345 82 C C -0.572 174.523 174.990 0.175 0.000 1.257 82 C CA -1.222 57.923 59.018 0.212 0.000 1.203 82 C CB 0.613 28.452 27.740 0.166 0.000 1.492 82 C HN 0.556 nan 8.230 nan 0.000 0.484 83 S N 0.450 116.234 115.700 0.140 0.000 2.646 83 S HA 0.801 5.281 4.470 0.016 0.000 0.276 83 S C -0.700 173.997 174.600 0.162 0.000 1.222 83 S CA -0.403 57.882 58.200 0.141 0.000 1.014 83 S CB 1.013 64.282 63.200 0.114 0.000 0.991 83 S HN 0.666 nan 8.310 nan 0.000 0.533 84 I N 2.021 122.719 120.570 0.213 0.000 2.448 84 I HA 0.225 4.405 4.170 0.016 0.000 0.281 84 I C -0.771 175.463 176.117 0.196 0.000 1.027 84 I CA -0.263 61.147 61.300 0.184 0.000 1.111 84 I CB 1.454 39.580 38.000 0.210 0.000 1.236 84 I HN 0.479 nan 8.210 nan 0.000 0.452 85 D N 5.380 125.867 120.400 0.145 0.000 2.339 85 D HA 0.182 4.831 4.640 0.016 0.000 0.241 85 D C 1.067 177.396 176.300 0.049 0.000 1.183 85 D CA -0.066 54.040 54.000 0.177 0.000 0.859 85 D CB 1.394 42.291 40.800 0.161 0.000 1.067 85 D HN 0.270 nan 8.370 nan 0.000 0.484 86 V N 3.363 123.236 119.914 -0.068 0.000 2.490 86 V HA -0.224 3.905 4.120 0.016 0.000 0.250 86 V C 1.417 177.474 176.094 -0.062 0.000 1.061 86 V CA 1.727 63.912 62.300 -0.192 0.000 1.064 86 V CB -0.491 31.046 31.823 -0.477 0.000 0.670 86 V HN 0.533 nan 8.190 nan 0.000 0.461 87 D N -0.195 120.222 120.400 0.028 0.000 2.224 87 D HA -0.072 4.577 4.640 0.016 0.000 0.205 87 D C 1.127 177.464 176.300 0.061 0.000 0.965 87 D CA 0.587 54.632 54.000 0.074 0.000 0.852 87 D CB -0.331 40.555 40.800 0.142 0.000 0.947 87 D HN 0.551 nan 8.370 nan 0.000 0.494 88 N N 0.442 119.174 118.700 0.053 0.000 2.442 88 N HA 0.008 4.757 4.740 0.016 0.000 0.265 88 N C 0.721 176.240 175.510 0.015 0.000 1.138 88 N CA -0.395 52.676 53.050 0.036 0.000 0.956 88 N CB 0.615 39.122 38.487 0.035 0.000 1.067 88 N HN -0.196 nan 8.380 nan 0.000 0.474 89 K N 3.011 123.426 120.400 0.025 0.000 1.969 89 K HA -0.224 4.105 4.320 0.016 0.000 0.216 89 K C 1.738 178.322 176.600 -0.025 0.000 1.048 89 K CA 1.749 58.053 56.287 0.029 0.000 0.948 89 K CB -0.070 32.457 32.500 0.046 0.000 0.726 89 K HN 0.600 nan 8.250 nan 0.000 0.442 90 K N 0.940 121.323 120.400 -0.029 0.000 2.103 90 K HA -0.221 4.108 4.320 0.016 0.000 0.207 90 K C 2.218 178.752 176.600 -0.110 0.000 1.048 90 K CA 1.612 57.860 56.287 -0.065 0.000 0.930 90 K CB -0.275 32.206 32.500 -0.031 0.000 0.716 90 K HN 0.172 nan 8.250 nan 0.000 0.444 91 Q N 0.602 120.355 119.800 -0.078 0.000 2.050 91 Q HA -0.138 4.212 4.340 0.016 0.000 0.202 91 Q C 2.231 178.128 176.000 -0.172 0.000 0.980 91 Q CA 1.467 57.220 55.803 -0.084 0.000 0.840 91 Q CB -0.119 28.604 28.738 -0.026 0.000 0.898 91 Q HN 0.332 nan 8.270 nan 0.000 0.424 92 L N 0.857 121.964 121.223 -0.194 0.000 2.093 92 L HA -0.151 4.199 4.340 0.016 0.000 0.208 92 L C 2.132 178.624 176.870 -0.630 0.000 1.085 92 L CA 1.838 56.506 54.840 -0.286 0.000 0.755 92 L CB -0.432 41.566 42.059 -0.101 0.000 0.904 92 L HN 0.193 nan 8.230 nan 0.000 0.435 93 E N -0.522 119.214 120.200 -0.773 0.000 2.058 93 E HA -0.283 4.076 4.350 0.016 0.000 0.194 93 E C 1.702 177.801 176.600 -0.834 0.000 0.997 93 E CA 1.624 57.202 56.400 -1.369 0.000 0.801 93 E CB -0.097 29.231 29.700 -0.621 0.000 0.746 93 E HN 0.530 nan 8.360 nan 0.000 0.450 94 D N -0.000 120.143 120.400 -0.428 0.000 2.191 94 D HA -0.190 4.460 4.640 0.016 0.000 0.195 94 D C 1.959 178.101 176.300 -0.263 0.000 1.003 94 D CA 1.298 55.150 54.000 -0.245 0.000 0.867 94 D CB -0.238 40.477 40.800 -0.142 0.000 0.926 94 D HN 0.138 nan 8.370 nan 0.000 0.450 95 V N 0.887 120.553 119.914 -0.413 0.000 2.255 95 V HA -0.185 3.945 4.120 0.016 0.000 0.243 95 V C 2.008 177.900 176.094 -0.336 0.000 1.038 95 V CA 1.563 63.541 62.300 -0.537 0.000 1.008 95 V CB -0.739 30.500 31.823 -0.973 0.000 0.645 95 V HN 0.214 nan 8.190 nan 0.000 0.449 96 F N -0.556 119.305 119.950 -0.149 0.000 2.816 96 F HA 0.231 4.768 4.527 0.016 0.000 0.302 96 F C 1.511 177.399 175.800 0.147 0.000 1.178 96 F CA 0.029 58.111 58.000 0.137 0.000 1.421 96 F CB -1.488 37.729 39.000 0.362 0.000 1.114 96 F HN -0.069 nan 8.300 nan 0.000 0.573 97 V N 0.450 120.438 119.914 0.123 0.000 2.403 97 V HA -0.115 4.014 4.120 0.016 0.000 0.239 97 V C 2.382 178.566 176.094 0.149 0.000 1.041 97 V CA 1.195 63.590 62.300 0.159 0.000 1.051 97 V CB -0.374 31.474 31.823 0.042 0.000 0.704 97 V HN 0.453 nan 8.190 nan 0.000 0.472 98 L N -0.165 121.112 121.223 0.090 0.000 2.021 98 L HA -0.206 4.144 4.340 0.016 0.000 0.215 98 L C 2.252 179.223 176.870 0.168 0.000 1.074 98 L CA 2.108 57.018 54.840 0.116 0.000 0.760 98 L CB -0.519 41.599 42.059 0.099 0.000 0.889 98 L HN 0.151 nan 8.230 nan 0.000 0.433 99 L N -0.327 121.024 121.223 0.213 0.000 2.027 99 L HA -0.185 4.165 4.340 0.016 0.000 0.206 99 L C 2.406 179.539 176.870 0.438 0.000 1.074 99 L CA 1.650 56.707 54.840 0.362 0.000 0.745 99 L CB -1.659 40.591 42.059 0.319 0.000 0.898 99 L HN 0.421 nan 8.230 nan 0.000 0.433 100 N N 0.316 119.260 118.700 0.407 0.000 2.120 100 N HA -0.179 4.570 4.740 0.016 0.000 0.188 100 N C 1.608 177.245 175.510 0.212 0.000 1.024 100 N CA 1.098 54.339 53.050 0.319 0.000 0.852 100 N CB -0.076 38.577 38.487 0.277 0.000 1.003 100 N HN 0.427 nan 8.380 nan 0.000 0.424 101 E N -0.447 119.849 120.200 0.161 0.000 2.478 101 E HA 0.117 4.476 4.350 0.016 0.000 0.194 101 E C 0.337 176.948 176.600 0.018 0.000 1.045 101 E CA 0.197 56.640 56.400 0.072 0.000 0.868 101 E CB 0.201 29.930 29.700 0.048 0.000 0.885 101 E HN 0.392 nan 8.360 nan 0.000 0.505 102 N N -0.929 117.814 118.700 0.071 0.000 2.129 102 N HA -0.010 4.739 4.740 0.016 0.000 0.222 102 N C 0.896 176.439 175.510 0.055 0.000 1.303 102 N CA -0.021 53.035 53.050 0.010 0.000 0.897 102 N CB 0.252 38.716 38.487 -0.038 0.000 1.093 102 N HN 0.087 nan 8.380 nan 0.000 0.501 103 Y N 2.063 122.370 120.300 0.013 0.000 2.352 103 Y HA 0.004 4.563 4.550 0.016 0.000 0.292 103 Y C 0.745 176.612 175.900 -0.054 0.000 1.136 103 Y CA 0.930 58.997 58.100 -0.054 0.000 1.227 103 Y CB 0.435 38.787 38.460 -0.180 0.000 0.991 103 Y HN -0.273 nan 8.280 nan 0.000 0.545 104 V N 1.343 121.322 119.914 0.108 0.000 2.383 104 V HA 0.067 4.197 4.120 0.016 0.000 0.275 104 V C 0.252 176.306 176.094 -0.067 0.000 1.036 104 V CA -0.573 61.730 62.300 0.006 0.000 0.889 104 V CB 1.342 33.055 31.823 -0.184 0.000 0.985 104 V HN 0.144 nan 8.190 nan 0.000 0.459 105 E N 2.712 122.880 120.200 -0.053 0.000 2.322 105 E HA 0.105 4.464 4.350 0.016 0.000 0.195 105 E C -0.381 176.184 176.600 -0.058 0.000 1.198 105 E CA 0.122 56.490 56.400 -0.052 0.000 1.132 105 E CB 0.032 29.713 29.700 -0.032 0.000 1.213 105 E HN 0.734 nan 8.360 nan 0.000 0.450 106 D N -0.756 119.588 120.400 -0.093 0.000 2.931 106 D HA 0.081 4.731 4.640 0.016 0.000 0.215 106 D C 0.426 176.651 176.300 -0.125 0.000 1.297 106 D CA -0.645 53.298 54.000 -0.095 0.000 0.892 106 D CB 0.909 41.653 40.800 -0.094 0.000 1.642 106 D HN -0.010 nan 8.370 nan 0.000 0.560 107 R N 1.521 121.968 120.500 -0.089 0.000 2.193 107 R HA 0.192 4.541 4.340 0.016 0.000 0.213 107 R C 0.009 176.256 176.300 -0.088 0.000 1.055 107 R CA 0.793 56.842 56.100 -0.085 0.000 0.995 107 R CB 0.068 30.336 30.300 -0.053 0.000 0.893 107 R HN 0.138 nan 8.270 nan 0.000 0.459 108 D N 0.890 121.242 120.400 -0.080 0.000 2.388 108 D HA 0.210 4.860 4.640 0.016 0.000 0.221 108 D C 1.171 177.426 176.300 -0.074 0.000 1.133 108 D CA 0.393 54.357 54.000 -0.060 0.000 0.831 108 D CB 0.849 41.629 40.800 -0.034 0.000 0.962 108 D HN 0.349 nan 8.370 nan 0.000 0.502 109 A N 0.565 123.288 122.820 -0.160 0.000 1.908 109 A HA 0.097 4.426 4.320 0.016 0.000 0.218 109 A C 2.063 179.615 177.584 -0.055 0.000 1.181 109 A CA 2.008 53.903 52.037 -0.237 0.000 0.627 109 A CB -0.433 18.142 19.000 -0.709 0.000 0.818 109 A HN 0.383 nan 8.150 nan 0.000 0.445 110 G N -2.937 105.833 108.800 -0.050 0.000 2.176 110 G HA2 -0.136 3.833 3.960 0.016 0.000 0.232 110 G HA3 -0.136 3.833 3.960 0.016 0.000 0.232 110 G C 0.141 175.166 174.900 0.208 0.000 0.986 110 G CA 0.401 45.567 45.100 0.110 0.000 0.643 110 G HN 1.735 nan 8.290 nan 0.000 0.522 111 F N -1.063 118.873 119.950 -0.023 0.000 2.678 111 F HA 0.882 5.419 4.527 0.016 0.000 0.308 111 F C -0.640 175.051 175.800 -0.182 0.000 1.118 111 F CA -1.782 56.161 58.000 -0.094 0.000 0.959 111 F CB 0.976 39.937 39.000 -0.066 0.000 1.305 111 F HN 0.126 nan 8.300 nan 0.000 0.443 112 R N 1.452 121.895 120.500 -0.095 0.000 2.771 112 R HA 0.475 4.824 4.340 0.016 0.000 0.274 112 R C -1.676 174.576 176.300 -0.080 0.000 0.987 112 R CA -0.977 55.053 56.100 -0.117 0.000 0.908 112 R CB 2.281 32.572 30.300 -0.015 0.000 1.213 112 R HN 0.616 nan 8.270 nan 0.000 0.468 113 F N 1.235 121.092 119.950 -0.156 0.000 2.553 113 F HA 0.018 4.555 4.527 0.017 0.000 0.356 113 F C 1.022 176.740 175.800 -0.137 0.000 1.142 113 F CA 0.692 58.650 58.000 -0.070 0.000 1.322 113 F CB 0.384 39.263 39.000 -0.201 0.000 1.126 113 F HN 0.465 nan 8.300 nan 0.000 0.599 114 N N 2.599 121.219 118.700 -0.133 0.000 2.682 114 N HA 0.252 5.001 4.740 0.016 0.000 0.252 114 N C -1.752 173.517 175.510 -0.402 0.000 1.081 114 N CA -0.443 52.500 53.050 -0.179 0.000 0.844 114 N CB 0.281 38.706 38.487 -0.103 0.000 1.167 114 N HN 0.419 nan 8.380 nan 0.000 0.523 115 Y N 1.374 121.587 120.300 -0.145 0.000 2.327 115 Y HA 0.248 4.808 4.550 0.017 0.000 0.336 115 Y C 1.187 176.816 175.900 -0.452 0.000 1.035 115 Y CA -0.602 57.296 58.100 -0.336 0.000 1.165 115 Y CB 1.184 39.508 38.460 -0.226 0.000 1.181 115 Y HN 0.304 nan 8.280 nan 0.000 0.494 116 T N -0.961 113.410 114.554 -0.305 0.000 2.923 116 T HA 0.265 4.625 4.350 0.016 0.000 0.281 116 T C 1.005 175.420 174.700 -0.475 0.000 0.995 116 T CA -1.098 60.687 62.100 -0.525 0.000 0.985 116 T CB 1.441 70.182 68.868 -0.212 0.000 1.114 116 T HN 0.678 nan 8.240 nan 0.000 0.548 117 K N 0.606 120.753 120.400 -0.421 0.000 2.057 117 K HA -0.171 4.158 4.320 0.016 0.000 0.207 117 K C 1.677 178.339 176.600 0.102 0.000 1.049 117 K CA 1.532 57.874 56.287 0.091 0.000 0.931 117 K CB -0.430 32.202 32.500 0.220 0.000 0.714 117 K HN 0.550 nan 8.250 nan 0.000 0.440 118 E N 0.816 121.044 120.200 0.046 0.000 2.085 118 E HA -0.159 4.201 4.350 0.016 0.000 0.194 118 E C 1.716 178.387 176.600 0.118 0.000 0.994 118 E CA 1.327 57.769 56.400 0.069 0.000 0.801 118 E CB -0.370 29.355 29.700 0.041 0.000 0.743 118 E HN 0.368 nan 8.360 nan 0.000 0.453 119 F N -0.312 119.625 119.950 -0.021 0.000 2.084 119 F HA -0.099 4.438 4.527 0.017 0.000 0.296 119 F C 1.797 177.624 175.800 0.045 0.000 1.111 119 F CA 1.374 59.374 58.000 -0.000 0.000 1.224 119 F CB -0.316 38.619 39.000 -0.110 0.000 0.991 119 F HN -0.010 nan 8.300 nan 0.000 0.471 120 F N 0.323 120.340 119.950 0.112 0.000 2.365 120 F HA -0.186 4.350 4.527 0.017 0.000 0.300 120 F C 2.141 177.828 175.800 -0.187 0.000 1.090 120 F CA 0.915 58.837 58.000 -0.129 0.000 1.408 120 F CB -0.555 38.368 39.000 -0.128 0.000 1.060 120 F HN 0.050 nan 8.300 nan 0.000 0.534 121 N N -0.560 118.192 118.700 0.087 0.000 2.166 121 N HA -0.254 4.496 4.740 0.016 0.000 0.186 121 N C 1.420 176.957 175.510 0.045 0.000 1.019 121 N CA 1.346 54.408 53.050 0.020 0.000 0.856 121 N CB -0.372 38.153 38.487 0.063 0.000 0.993 121 N HN 0.438 nan 8.380 nan 0.000 0.426 122 W N 0.305 121.511 121.300 -0.157 0.000 2.737 122 W HA 0.341 5.011 4.660 0.016 0.000 0.262 122 W C 1.848 178.281 176.519 -0.143 0.000 1.282 122 W CA 0.844 58.081 57.345 -0.180 0.000 1.386 122 W CB -0.134 29.161 29.460 -0.275 0.000 1.099 122 W HN 0.050 nan 8.180 nan 0.000 0.621 123 A N 0.211 122.827 122.820 -0.340 0.000 1.862 123 A HA 0.027 4.357 4.320 0.016 0.000 0.211 123 A C 1.957 179.433 177.584 -0.179 0.000 1.220 123 A CA 1.399 53.197 52.037 -0.400 0.000 0.616 123 A CB -0.792 18.067 19.000 -0.234 0.000 0.878 123 A HN 0.254 nan 8.150 nan 0.000 0.453 124 L N -0.795 120.334 121.223 -0.157 0.000 2.095 124 L HA 0.031 4.380 4.340 0.016 0.000 0.204 124 L C 1.680 178.350 176.870 -0.333 0.000 1.080 124 L CA 0.876 55.587 54.840 -0.215 0.000 0.759 124 L CB -0.387 41.324 42.059 -0.580 0.000 0.914 124 L HN 0.192 nan 8.230 nan 0.000 0.439 125 K N 1.084 121.175 120.400 -0.516 0.000 3.077 125 K HA 0.032 4.362 4.320 0.016 0.000 0.269 125 K C 0.522 176.917 176.600 -0.343 0.000 0.973 125 K CA -0.212 55.594 56.287 -0.801 0.000 1.162 125 K CB -0.126 32.079 32.500 -0.492 0.000 1.079 125 K HN 0.050 nan 8.250 nan 0.000 0.456 126 S N 1.886 117.490 115.700 -0.160 0.000 2.549 126 S HA 0.138 4.618 4.470 0.016 0.000 0.283 126 S C -2.396 172.196 174.600 -0.014 0.000 1.320 126 S CA -1.487 56.624 58.200 -0.147 0.000 1.058 126 S CB 0.477 63.663 63.200 -0.023 0.000 0.882 126 S HN 0.065 nan 8.310 nan 0.000 0.498 127 P HA 0.078 nan 4.420 nan 0.000 0.255 127 P C 0.430 177.716 177.300 -0.025 0.000 1.161 127 P CA 1.433 64.495 63.100 -0.063 0.000 0.768 127 P CB -0.194 31.474 31.700 -0.053 0.000 0.746 128 G N 3.059 111.811 108.800 -0.081 0.000 2.303 128 G HA2 -0.144 3.826 3.960 0.016 0.000 0.260 128 G HA3 -0.144 3.826 3.960 0.016 0.000 0.260 128 G C -0.299 174.475 174.900 -0.209 0.000 1.106 128 G CA -0.583 44.399 45.100 -0.197 0.000 0.900 128 G HN 0.590 nan 8.290 nan 0.000 0.495 129 W N 0.253 121.422 121.300 -0.219 0.000 2.338 129 W HA 0.796 5.466 4.660 0.017 0.000 0.307 129 W C -0.241 176.074 176.519 -0.340 0.000 1.167 129 W CA -1.983 55.221 57.345 -0.236 0.000 1.208 129 W CB 0.894 30.337 29.460 -0.028 0.000 1.228 129 W HN 0.111 nan 8.180 nan 0.000 0.499 130 K N 4.633 124.741 120.400 -0.487 0.000 2.211 130 K HA 0.115 4.445 4.320 0.016 0.000 0.275 130 K C 1.361 177.815 176.600 -0.244 0.000 1.024 130 K CA -0.443 55.497 56.287 -0.577 0.000 0.887 130 K CB 1.192 33.061 32.500 -1.051 0.000 1.084 130 K HN 0.543 nan 8.250 nan 0.000 0.463 131 K N 1.885 122.287 120.400 0.003 0.000 2.280 131 K HA -0.126 4.203 4.320 0.016 0.000 0.202 131 K C -0.230 176.441 176.600 0.118 0.000 1.047 131 K CA 1.345 57.778 56.287 0.243 0.000 0.942 131 K CB 0.137 32.815 32.500 0.296 0.000 0.739 131 K HN 0.431 nan 8.250 nan 0.000 0.457 132 D N -0.221 120.207 120.400 0.046 0.000 2.352 132 D HA -0.053 4.597 4.640 0.016 0.000 0.232 132 D C 0.289 176.764 176.300 0.291 0.000 1.055 132 D CA 0.481 54.553 54.000 0.120 0.000 0.891 132 D CB -0.060 40.800 40.800 0.100 0.000 0.897 132 D HN 0.404 nan 8.370 nan 0.000 0.529 133 W N -0.075 121.075 121.300 -0.251 0.000 2.998 133 W HA 0.122 4.791 4.660 0.016 0.000 0.336 133 W C 0.337 176.647 176.519 -0.349 0.000 1.112 133 W CA -0.360 56.797 57.345 -0.314 0.000 1.682 133 W CB -0.156 29.115 29.460 -0.315 0.000 1.065 133 W HN -0.002 nan 8.180 nan 0.000 0.570 134 H N 1.129 120.293 119.070 0.157 0.000 2.702 134 H HA 0.333 4.899 4.556 0.016 0.000 0.252 134 H C 0.234 175.540 175.328 -0.038 0.000 1.493 134 H CA -0.362 55.708 56.048 0.036 0.000 1.273 134 H CB -0.324 29.560 29.762 0.203 0.000 1.537 134 H HN -0.119 nan 8.280 nan 0.000 0.547 135 I N 1.002 121.475 120.570 -0.160 0.000 2.581 135 I HA 0.371 4.551 4.170 0.016 0.000 0.288 135 I C 1.052 177.153 176.117 -0.026 0.000 1.047 135 I CA -0.289 60.953 61.300 -0.095 0.000 1.374 135 I CB 1.486 39.369 38.000 -0.195 0.000 1.423 135 I HN 0.416 nan 8.210 nan 0.000 0.549 136 G N 4.185 113.101 108.800 0.192 0.000 2.620 136 G HA2 0.615 4.585 3.960 0.016 0.000 0.301 136 G HA3 0.615 4.585 3.960 0.016 0.000 0.301 136 G C -1.334 173.737 174.900 0.286 0.000 1.347 136 G CA -0.399 44.857 45.100 0.261 0.000 0.971 136 G HN 0.347 nan 8.290 nan 0.000 0.488 137 V N 1.324 121.337 119.914 0.165 0.000 2.547 137 V HA 0.680 4.809 4.120 0.016 0.000 0.299 137 V C 0.054 176.179 176.094 0.052 0.000 1.040 137 V CA -0.792 61.508 62.300 0.000 0.000 0.913 137 V CB 1.517 33.208 31.823 -0.221 0.000 0.992 137 V HN 0.748 nan 8.190 nan 0.000 0.449 138 R N 2.100 122.659 120.500 0.099 0.000 2.673 138 R HA 0.573 4.923 4.340 0.016 0.000 0.281 138 R C -1.447 175.009 176.300 0.260 0.000 0.991 138 R CA -0.926 55.267 56.100 0.156 0.000 0.896 138 R CB 2.464 32.819 30.300 0.092 0.000 1.201 138 R HN 0.496 nan 8.270 nan 0.000 0.457 139 V N 3.969 123.993 119.914 0.183 0.000 2.540 139 V HA -0.071 4.059 4.120 0.016 0.000 0.297 139 V C 1.623 177.655 176.094 -0.103 0.000 1.024 139 V CA 0.552 62.798 62.300 -0.091 0.000 1.105 139 V CB 0.589 32.344 31.823 -0.113 0.000 0.938 139 V HN 0.731 nan 8.190 nan 0.000 0.482 140 K N 3.286 123.578 120.400 -0.180 0.000 1.987 140 K HA -0.195 4.134 4.320 0.016 0.000 0.216 140 K C 1.862 178.413 176.600 -0.081 0.000 1.051 140 K CA 1.939 58.160 56.287 -0.110 0.000 0.942 140 K CB -0.003 32.419 32.500 -0.130 0.000 0.722 140 K HN 0.731 nan 8.250 nan 0.000 0.444 141 E N -0.139 120.001 120.200 -0.100 0.000 2.478 141 E HA -0.092 4.267 4.350 0.016 0.000 0.198 141 E C 0.957 177.525 176.600 -0.054 0.000 1.046 141 E CA 1.158 57.515 56.400 -0.071 0.000 0.870 141 E CB 0.283 29.937 29.700 -0.077 0.000 0.818 141 E HN 0.452 nan 8.360 nan 0.000 0.527 142 T N -3.671 110.850 114.554 -0.055 0.000 2.958 142 T HA 0.037 4.396 4.350 0.016 0.000 0.256 142 T C 0.514 175.202 174.700 -0.020 0.000 0.983 142 T CA -0.376 61.702 62.100 -0.037 0.000 0.924 142 T CB 0.593 69.435 68.868 -0.043 0.000 1.136 142 T HN -0.088 nan 8.240 nan 0.000 0.506 143 Q N 0.521 120.312 119.800 -0.015 0.000 2.487 143 Q HA -0.144 4.206 4.340 0.016 0.000 0.279 143 Q C -0.296 175.712 176.000 0.014 0.000 1.228 143 Q CA 0.755 56.562 55.803 0.005 0.000 0.873 143 Q CB -1.782 26.959 28.738 0.006 0.000 1.260 143 Q HN 0.699 nan 8.270 nan 0.000 0.471 144 K N 0.957 121.365 120.400 0.014 0.000 2.264 144 K HA 0.356 4.686 4.320 0.016 0.000 0.277 144 K C -0.068 176.563 176.600 0.053 0.000 1.067 144 K CA -0.592 55.708 56.287 0.022 0.000 0.900 144 K CB 0.486 32.987 32.500 0.001 0.000 1.124 144 K HN 0.117 nan 8.250 nan 0.000 0.469 145 L N 5.914 127.173 121.223 0.060 0.000 2.477 145 L HA -0.019 4.331 4.340 0.016 0.000 0.272 145 L C 0.703 177.638 176.870 0.107 0.000 1.157 145 L CA 0.422 55.314 54.840 0.086 0.000 0.889 145 L CB 1.072 43.177 42.059 0.078 0.000 1.158 145 L HN 0.584 nan 8.230 nan 0.000 0.473 146 V N 1.988 121.959 119.914 0.094 0.000 3.528 146 V HA 0.772 4.902 4.120 0.016 0.000 0.294 146 V C 0.380 176.524 176.094 0.084 0.000 1.404 146 V CA 0.479 62.832 62.300 0.088 0.000 1.065 146 V CB -0.390 31.441 31.823 0.013 0.000 0.904 146 V HN 0.869 nan 8.190 nan 0.000 0.435 147 A N 0.031 122.903 122.820 0.086 0.000 2.594 147 A HA 0.803 5.133 4.320 0.016 0.000 0.296 147 A C -1.790 175.922 177.584 0.213 0.000 1.061 147 A CA -0.394 51.705 52.037 0.104 0.000 0.689 147 A CB 1.933 20.928 19.000 -0.008 0.000 1.280 147 A HN 0.712 nan 8.150 nan 0.000 0.406 148 F N 1.957 121.938 119.950 0.052 0.000 2.601 148 F HA 0.821 5.358 4.527 0.016 0.000 0.309 148 F C -1.578 174.269 175.800 0.078 0.000 1.089 148 F CA -0.873 57.162 58.000 0.058 0.000 0.940 148 F CB 1.489 40.504 39.000 0.026 0.000 1.273 148 F HN 0.565 nan 8.300 nan 0.000 0.450 149 I N 3.843 123.905 120.570 -0.847 0.000 2.692 149 I HA 0.395 4.574 4.170 0.016 0.000 0.293 149 I C -1.440 174.190 176.117 -0.811 0.000 1.200 149 I CA -0.166 60.791 61.300 -0.572 0.000 1.036 149 I CB 2.011 39.855 38.000 -0.260 0.000 1.258 149 I HN 0.596 nan 8.210 nan 0.000 0.421 150 S N 5.023 120.544 115.700 -0.299 0.000 2.513 150 S HA 0.947 5.426 4.470 0.016 0.000 0.299 150 S C -0.931 173.739 174.600 0.117 0.000 1.087 150 S CA -0.347 57.864 58.200 0.018 0.000 1.012 150 S CB 1.658 65.122 63.200 0.440 0.000 1.044 150 S HN 0.775 nan 8.310 nan 0.000 0.485 151 A N 3.821 126.732 122.820 0.152 0.000 2.398 151 A HA 0.777 5.107 4.320 0.016 0.000 0.301 151 A C -0.846 176.922 177.584 0.307 0.000 1.041 151 A CA -0.789 51.336 52.037 0.145 0.000 0.711 151 A CB 0.678 19.639 19.000 -0.066 0.000 1.240 151 A HN 0.985 nan 8.150 nan 0.000 0.420 152 I N 0.633 121.376 120.570 0.289 0.000 2.447 152 I HA 0.602 4.782 4.170 0.016 0.000 0.287 152 I C -2.799 173.469 176.117 0.253 0.000 1.023 152 I CA -2.594 58.873 61.300 0.278 0.000 1.083 152 I CB 2.490 40.618 38.000 0.214 0.000 1.245 152 I HN 0.279 nan 8.210 nan 0.000 0.434 153 P HA 0.279 nan 4.420 nan 0.000 0.276 153 P C -0.654 176.712 177.300 0.109 0.000 1.230 153 P CA -0.115 63.134 63.100 0.248 0.000 0.776 153 P CB 1.650 33.480 31.700 0.217 0.000 0.888 154 V N -0.464 119.505 119.914 0.091 0.000 3.087 154 V HA 0.675 4.804 4.120 0.016 0.000 0.306 154 V C -0.288 175.832 176.094 0.043 0.000 1.187 154 V CA -1.006 61.309 62.300 0.026 0.000 0.999 154 V CB 1.552 33.361 31.823 -0.024 0.000 1.049 154 V HN 0.602 nan 8.190 nan 0.000 0.431 155 T N 1.641 116.209 114.554 0.023 0.000 2.733 155 T HA 0.771 5.131 4.350 0.016 0.000 0.294 155 T C -0.426 174.288 174.700 0.024 0.000 0.956 155 T CA -0.435 61.691 62.100 0.045 0.000 0.987 155 T CB 0.571 69.476 68.868 0.061 0.000 0.920 155 T HN 0.700 nan 8.240 nan 0.000 0.470 156 L N 2.875 124.111 121.223 0.022 0.000 2.331 156 L HA 0.754 5.104 4.340 0.016 0.000 0.275 156 L C 0.881 177.737 176.870 -0.022 0.000 1.022 156 L CA -1.168 53.673 54.840 0.002 0.000 0.812 156 L CB 1.717 43.771 42.059 -0.008 0.000 1.257 156 L HN 0.892 nan 8.230 nan 0.000 0.435 157 G N 1.272 110.066 108.800 -0.010 0.000 2.356 157 G HA2 0.570 4.540 3.960 0.016 0.000 0.322 157 G HA3 0.570 4.540 3.960 0.016 0.000 0.322 157 G C -0.930 173.939 174.900 -0.052 0.000 1.125 157 G CA -0.295 44.793 45.100 -0.021 0.000 0.885 157 G HN 0.307 nan 8.290 nan 0.000 0.467 158 V N 2.833 122.703 119.914 -0.072 0.000 2.385 158 V HA 0.369 4.498 4.120 0.016 0.000 0.277 158 V C 0.385 176.474 176.094 -0.009 0.000 1.012 158 V CA -0.898 61.359 62.300 -0.071 0.000 0.832 158 V CB 0.715 32.433 31.823 -0.176 0.000 1.028 158 V HN 1.001 nan 8.190 nan 0.000 0.436 159 R N 3.383 123.883 120.500 -0.001 0.000 3.333 159 R HA -0.245 4.104 4.340 0.016 0.000 0.256 159 R C 1.370 177.674 176.300 0.006 0.000 1.010 159 R CA 0.820 56.924 56.100 0.006 0.000 0.680 159 R CB -1.528 28.783 30.300 0.018 0.000 1.102 159 R HN 1.507 nan 8.270 nan 0.000 0.440 160 G N -0.628 108.171 108.800 -0.001 0.000 2.383 160 G HA2 -0.382 3.588 3.960 0.016 0.000 0.229 160 G HA3 -0.382 3.588 3.960 0.016 0.000 0.229 160 G C 0.156 175.064 174.900 0.013 0.000 1.089 160 G CA 0.367 45.468 45.100 0.001 0.000 0.640 160 G HN 0.326 nan 8.290 nan 0.000 0.510 161 K N 1.762 122.176 120.400 0.023 0.000 2.402 161 K HA 0.250 4.580 4.320 0.016 0.000 0.285 161 K C 0.470 177.082 176.600 0.020 0.000 1.054 161 K CA 0.015 56.326 56.287 0.040 0.000 1.001 161 K CB 0.689 33.241 32.500 0.086 0.000 0.946 161 K HN 0.499 nan 8.250 nan 0.000 0.473 162 Q N 2.784 122.604 119.800 0.032 0.000 2.293 162 Q HA 0.152 4.501 4.340 0.016 0.000 0.263 162 Q C -1.075 174.944 176.000 0.033 0.000 1.002 162 Q CA -0.367 55.454 55.803 0.030 0.000 0.910 162 Q CB 0.802 29.569 28.738 0.047 0.000 1.185 162 Q HN 0.291 nan 8.270 nan 0.000 0.401 163 V N 7.062 126.977 119.914 0.001 0.000 2.409 163 V HA 0.387 4.517 4.120 0.016 0.000 0.291 163 V C -2.331 173.816 176.094 0.088 0.000 1.020 163 V CA -1.910 60.390 62.300 0.000 0.000 0.848 163 V CB 1.479 33.190 31.823 -0.187 0.000 0.990 163 V HN 0.803 nan 8.190 nan 0.000 0.430 164 P HA 0.316 nan 4.420 nan 0.000 0.262 164 P C -0.201 177.245 177.300 0.244 0.000 1.620 164 P CA 0.110 63.325 63.100 0.191 0.000 1.089 164 P CB 0.671 32.490 31.700 0.199 0.000 1.601 165 S N 2.262 118.073 115.700 0.185 0.000 2.993 165 S HA 0.790 5.269 4.470 0.016 0.000 0.281 165 S C -0.375 174.304 174.600 0.132 0.000 1.033 165 S CA -0.890 57.424 58.200 0.191 0.000 0.950 165 S CB 1.201 64.531 63.200 0.217 0.000 1.349 165 S HN 0.241 nan 8.310 nan 0.000 0.652 166 V N 0.186 120.172 119.914 0.120 0.000 2.924 166 V HA 0.470 4.599 4.120 0.016 0.000 0.300 166 V C -1.845 174.318 176.094 0.115 0.000 1.227 166 V CA -0.524 61.840 62.300 0.107 0.000 0.954 166 V CB 1.947 33.777 31.823 0.012 0.000 1.055 166 V HN 0.934 nan 8.190 nan 0.000 0.429 167 E N 4.322 124.602 120.200 0.134 0.000 2.249 167 E HA 0.546 4.906 4.350 0.016 0.000 0.280 167 E C -1.258 175.425 176.600 0.139 0.000 1.016 167 E CA -0.456 56.034 56.400 0.151 0.000 0.830 167 E CB 1.950 31.743 29.700 0.153 0.000 1.081 167 E HN 0.513 nan 8.360 nan 0.000 0.395 168 I N 3.515 124.173 120.570 0.145 0.000 2.465 168 I HA 0.313 4.493 4.170 0.016 0.000 0.291 168 I C -0.346 175.845 176.117 0.124 0.000 1.014 168 I CA -0.260 61.103 61.300 0.105 0.000 1.093 168 I CB 1.567 39.572 38.000 0.008 0.000 1.267 168 I HN 0.410 nan 8.210 nan 0.000 0.431 169 N N 3.661 122.430 118.700 0.116 0.000 3.020 169 N HA 0.491 5.241 4.740 0.016 0.000 0.248 169 N C -0.666 174.942 175.510 0.163 0.000 1.480 169 N CA -0.640 52.401 53.050 -0.016 0.000 0.874 169 N CB 1.139 39.427 38.487 -0.332 0.000 1.433 169 N HN 0.404 nan 8.380 nan 0.000 0.530 170 F N -1.690 118.453 119.950 0.322 0.000 3.018 170 F HA -0.232 4.305 4.527 0.016 0.000 0.287 170 F C 0.175 176.200 175.800 0.375 0.000 0.813 170 F CA -0.109 58.138 58.000 0.412 0.000 1.209 170 F CB -1.422 37.857 39.000 0.465 0.000 1.321 170 F HN 0.340 nan 8.300 nan 0.000 0.477 171 L N 1.770 123.182 121.223 0.314 0.000 2.562 171 L HA 0.371 4.720 4.340 0.016 0.000 0.271 171 L C 0.062 177.042 176.870 0.183 0.000 1.167 171 L CA -0.039 54.911 54.840 0.184 0.000 0.917 171 L CB 0.646 42.752 42.059 0.078 0.000 1.187 171 L HN 0.385 nan 8.230 nan 0.000 0.482 172 C N 5.755 125.184 119.300 0.214 0.000 2.609 172 C HA 0.827 5.296 4.460 0.016 0.000 0.313 172 C C -0.680 174.380 174.990 0.116 0.000 1.175 172 C CA -0.533 58.585 59.018 0.167 0.000 1.434 172 C CB 1.155 29.071 27.740 0.293 0.000 2.005 172 C HN 0.705 nan 8.230 nan 0.000 0.471 173 V N 4.664 124.610 119.914 0.054 0.000 2.604 173 V HA 0.405 4.535 4.120 0.016 0.000 0.305 173 V C -0.124 176.011 176.094 0.068 0.000 1.043 173 V CA -0.629 61.698 62.300 0.046 0.000 0.888 173 V CB 1.491 33.313 31.823 -0.003 0.000 0.995 173 V HN 0.976 nan 8.190 nan 0.000 0.429 174 H N 2.854 121.930 119.070 0.009 0.000 2.964 174 H HA 0.102 4.668 4.556 0.016 0.000 0.328 174 H C 1.212 176.545 175.328 0.008 0.000 1.030 174 H CA 0.607 56.667 56.048 0.021 0.000 1.445 174 H CB 0.781 30.561 29.762 0.030 0.000 1.449 174 H HN 0.638 nan 8.280 nan 0.000 0.581 175 K N 3.048 123.366 120.400 -0.137 0.000 2.152 175 K HA -0.229 4.100 4.320 0.016 0.000 0.206 175 K C 1.889 178.538 176.600 0.082 0.000 1.048 175 K CA 1.441 57.703 56.287 -0.042 0.000 0.933 175 K CB 0.067 32.502 32.500 -0.108 0.000 0.721 175 K HN 0.591 nan 8.250 nan 0.000 0.447 176 Q N 1.143 121.108 119.800 0.274 0.000 2.291 176 Q HA -0.066 4.284 4.340 0.016 0.000 0.206 176 Q C 0.358 176.451 176.000 0.156 0.000 0.976 176 Q CA 0.985 56.939 55.803 0.251 0.000 0.875 176 Q CB 0.100 29.040 28.738 0.336 0.000 0.927 176 Q HN 0.400 nan 8.270 nan 0.000 0.450 177 L N -1.628 119.690 121.223 0.158 0.000 2.462 177 L HA 0.646 4.995 4.340 0.016 0.000 0.255 177 L C -0.879 176.011 176.870 0.033 0.000 1.076 177 L CA -0.768 54.115 54.840 0.072 0.000 0.920 177 L CB 1.326 43.420 42.059 0.059 0.000 1.214 177 L HN -0.186 nan 8.230 nan 0.000 0.472 178 R N 0.839 121.351 120.500 0.020 0.000 2.950 178 R HA 0.671 5.020 4.340 0.016 0.000 0.253 178 R C 0.604 176.898 176.300 -0.010 0.000 1.168 178 R CA -0.452 55.646 56.100 -0.004 0.000 1.014 178 R CB 1.904 32.203 30.300 -0.001 0.000 1.228 178 R HN 0.624 nan 8.270 nan 0.000 0.487 179 S N -0.437 115.252 115.700 -0.018 0.000 3.011 179 S HA -0.192 4.287 4.470 0.016 0.000 0.278 179 S C 0.335 174.921 174.600 -0.024 0.000 1.300 179 S CA 1.651 59.841 58.200 -0.017 0.000 1.248 179 S CB -0.801 62.395 63.200 -0.007 0.000 1.517 179 S HN 0.577 nan 8.310 nan 0.000 0.685 180 K N 0.984 121.364 120.400 -0.033 0.000 2.862 180 K HA 0.192 4.522 4.320 0.016 0.000 0.229 180 K C 0.205 176.765 176.600 -0.066 0.000 1.107 180 K CA -0.400 55.864 56.287 -0.039 0.000 1.222 180 K CB 0.134 32.616 32.500 -0.031 0.000 1.067 180 K HN 0.127 nan 8.250 nan 0.000 0.464 181 R N 0.389 120.844 120.500 -0.074 0.000 3.266 181 R HA -0.225 4.125 4.340 0.016 0.000 0.245 181 R C 0.714 176.924 176.300 -0.151 0.000 0.941 181 R CA 0.330 56.363 56.100 -0.112 0.000 0.638 181 R CB -2.495 27.753 30.300 -0.087 0.000 1.019 181 R HN 0.436 nan 8.270 nan 0.000 0.462 182 L N -0.833 120.298 121.223 -0.154 0.000 2.162 182 L HA -0.078 4.272 4.340 0.016 0.000 0.205 182 L C 1.790 178.547 176.870 -0.187 0.000 1.086 182 L CA 1.502 56.234 54.840 -0.180 0.000 0.778 182 L CB -0.025 41.915 42.059 -0.198 0.000 0.928 182 L HN 0.265 nan 8.230 nan 0.000 0.446 183 T N 0.529 114.967 114.554 -0.195 0.000 2.665 183 T HA -0.153 4.206 4.350 0.016 0.000 0.268 183 T C -0.683 173.769 174.700 -0.412 0.000 1.035 183 T CA 1.809 63.772 62.100 -0.229 0.000 1.151 183 T CB -1.180 67.582 68.868 -0.176 0.000 0.862 183 T HN 0.264 nan 8.240 nan 0.000 0.438 184 P HA -0.038 nan 4.420 nan 0.000 0.213 184 P C 1.258 178.295 177.300 -0.438 0.000 1.170 184 P CA 0.852 63.304 63.100 -1.080 0.000 0.902 184 P CB -0.220 30.934 31.700 -0.910 0.000 0.789 185 V N -0.943 118.838 119.914 -0.221 0.000 3.611 185 V HA -0.002 4.128 4.120 0.016 0.000 0.281 185 V C 1.800 177.936 176.094 0.070 0.000 1.247 185 V CA 0.956 63.233 62.300 -0.038 0.000 1.198 185 V CB -1.190 30.629 31.823 -0.006 0.000 0.977 185 V HN 0.135 nan 8.190 nan 0.000 0.445 186 L N -1.395 119.801 121.223 -0.044 0.000 2.624 186 L HA 0.279 4.629 4.340 0.016 0.000 0.222 186 L C 2.005 178.806 176.870 -0.114 0.000 1.046 186 L CA 0.543 55.386 54.840 0.004 0.000 0.872 186 L CB 0.444 42.482 42.059 -0.036 0.000 1.190 186 L HN 0.203 nan 8.230 nan 0.000 0.487 187 I N 0.340 120.807 120.570 -0.172 0.000 2.163 187 I HA -0.299 3.880 4.170 0.016 0.000 0.240 187 I C 2.217 178.231 176.117 -0.172 0.000 1.081 187 I CA 1.362 62.556 61.300 -0.175 0.000 1.353 187 I CB -0.136 37.790 38.000 -0.123 0.000 1.054 187 I HN 0.150 nan 8.210 nan 0.000 0.407 188 K N 0.353 120.703 120.400 -0.083 0.000 2.113 188 K HA -0.270 4.059 4.320 0.016 0.000 0.208 188 K C 2.020 178.527 176.600 -0.154 0.000 1.047 188 K CA 1.674 57.922 56.287 -0.065 0.000 0.928 188 K CB -0.134 32.382 32.500 0.028 0.000 0.716 188 K HN 0.147 nan 8.250 nan 0.000 0.446 189 E N 1.057 121.142 120.200 -0.191 0.000 2.106 189 E HA -0.136 4.224 4.350 0.016 0.000 0.192 189 E C 1.680 178.039 176.600 -0.402 0.000 0.984 189 E CA 0.852 57.051 56.400 -0.335 0.000 0.806 189 E CB -0.056 29.323 29.700 -0.534 0.000 0.750 189 E HN 0.084 nan 8.360 nan 0.000 0.458 190 I N 0.623 120.963 120.570 -0.383 0.000 2.439 190 I HA -0.146 4.034 4.170 0.016 0.000 0.251 190 I C 1.695 177.515 176.117 -0.495 0.000 1.139 190 I CA 1.175 62.204 61.300 -0.451 0.000 1.438 190 I CB -1.062 36.695 38.000 -0.406 0.000 1.085 190 I HN 0.144 nan 8.210 nan 0.000 0.427 191 T N 0.843 115.143 114.554 -0.423 0.000 2.699 191 T HA -0.240 4.119 4.350 0.016 0.000 0.268 191 T C 2.037 176.542 174.700 -0.325 0.000 1.036 191 T CA 1.588 63.447 62.100 -0.402 0.000 1.147 191 T CB -0.146 68.545 68.868 -0.296 0.000 0.862 191 T HN 0.334 nan 8.240 nan 0.000 0.446 192 R N 0.877 121.206 120.500 -0.284 0.000 2.070 192 R HA -0.004 4.346 4.340 0.016 0.000 0.227 192 R C 2.563 178.685 176.300 -0.295 0.000 1.147 192 R CA 1.303 57.262 56.100 -0.234 0.000 0.924 192 R CB -0.155 30.026 30.300 -0.199 0.000 0.827 192 R HN 0.271 nan 8.270 nan 0.000 0.431 193 R N -0.026 120.262 120.500 -0.354 0.000 2.261 193 R HA -0.112 4.237 4.340 0.016 0.000 0.236 193 R C 2.095 178.131 176.300 -0.442 0.000 1.141 193 R CA 1.194 57.098 56.100 -0.325 0.000 1.001 193 R CB -0.134 29.970 30.300 -0.327 0.000 0.866 193 R HN 0.207 nan 8.270 nan 0.000 0.468 194 V N 0.649 120.137 119.914 -0.711 0.000 2.492 194 V HA -0.120 4.010 4.120 0.016 0.000 0.241 194 V C 1.640 177.368 176.094 -0.610 0.000 1.041 194 V CA 1.296 63.061 62.300 -0.891 0.000 1.057 194 V CB -0.392 30.763 31.823 -1.115 0.000 0.711 194 V HN 0.355 nan 8.190 nan 0.000 0.468 195 N N 0.153 118.509 118.700 -0.574 0.000 2.061 195 N HA -0.222 4.528 4.740 0.016 0.000 0.193 195 N C 1.639 176.790 175.510 -0.598 0.000 1.030 195 N CA 1.073 53.687 53.050 -0.728 0.000 0.856 195 N CB -0.108 38.241 38.487 -0.230 0.000 1.023 195 N HN 0.177 nan 8.380 nan 0.000 0.424 196 K N 0.619 120.871 120.400 -0.247 0.000 2.611 196 K HA 0.031 4.361 4.320 0.016 0.000 0.193 196 K C -0.221 176.340 176.600 -0.065 0.000 1.026 196 K CA 0.282 56.520 56.287 -0.083 0.000 1.063 196 K CB -0.247 32.228 32.500 -0.041 0.000 0.839 196 K HN 0.310 nan 8.250 nan 0.000 0.505 197 C N 0.759 119.971 119.300 -0.146 0.000 2.969 197 C HA 0.159 4.628 4.460 0.016 0.000 0.260 197 C C -0.389 174.533 174.990 -0.114 0.000 1.618 197 C CA -0.640 58.361 59.018 -0.030 0.000 1.774 197 C CB -0.778 27.079 27.740 0.196 0.000 3.063 197 C HN 0.527 nan 8.230 nan 0.000 0.506 198 D N 0.642 120.886 120.400 -0.260 0.000 2.907 198 D HA -0.162 4.488 4.640 0.016 0.000 0.226 198 D C -0.393 175.598 176.300 -0.515 0.000 1.141 198 D CA 0.947 54.862 54.000 -0.141 0.000 0.779 198 D CB -1.155 39.735 40.800 0.151 0.000 1.095 198 D HN 0.529 nan 8.370 nan 0.000 0.430 199 I N -0.664 119.222 120.570 -1.140 0.000 2.498 199 I HA 0.406 4.586 4.170 0.016 0.000 0.290 199 I C -0.075 175.293 176.117 -1.248 0.000 1.032 199 I CA -0.686 60.083 61.300 -0.885 0.000 1.073 199 I CB 1.466 39.264 38.000 -0.336 0.000 1.251 199 I HN 0.013 nan 8.210 nan 0.000 0.426 200 W N 4.088 125.199 121.300 -0.315 0.000 2.252 200 W HA 0.309 4.978 4.660 0.016 0.000 0.338 200 W C -0.032 176.118 176.519 -0.615 0.000 0.914 200 W CA -0.219 56.839 57.345 -0.479 0.000 1.754 200 W CB 0.307 29.451 29.460 -0.526 0.000 1.135 200 W HN 0.351 nan 8.180 nan 0.000 0.531 201 H N 0.151 119.432 119.070 0.352 0.000 3.012 201 H HA 0.821 5.387 4.556 0.016 0.000 0.367 201 H C -0.750 174.758 175.328 0.301 0.000 1.211 201 H CA -1.131 55.159 56.048 0.403 0.000 1.139 201 H CB 1.629 31.611 29.762 0.367 0.000 1.838 201 H HN -0.148 nan 8.280 nan 0.000 0.550 202 A N 1.541 124.658 122.820 0.494 0.000 2.594 202 A HA 0.521 4.850 4.320 0.016 0.000 0.295 202 A C -1.838 175.984 177.584 0.396 0.000 1.071 202 A CA -0.619 51.622 52.037 0.340 0.000 0.685 202 A CB 2.300 21.412 19.000 0.187 0.000 1.285 202 A HN 0.399 nan 8.150 nan 0.000 0.405 203 L N 2.141 123.551 121.223 0.312 0.000 2.322 203 L HA 0.878 5.228 4.340 0.016 0.000 0.281 203 L C -1.075 176.019 176.870 0.374 0.000 1.014 203 L CA -0.361 54.659 54.840 0.301 0.000 0.815 203 L CB 1.176 43.363 42.059 0.212 0.000 1.247 203 L HN 0.875 nan 8.230 nan 0.000 0.421 204 Y N 1.065 121.495 120.300 0.216 0.000 2.625 204 Y HA 0.915 5.475 4.550 0.016 0.000 0.338 204 Y C -0.932 175.076 175.900 0.181 0.000 1.123 204 Y CA -0.804 57.404 58.100 0.179 0.000 1.046 204 Y CB 1.300 39.867 38.460 0.178 0.000 1.299 204 Y HN 0.642 nan 8.280 nan 0.000 0.464 205 T N -0.294 114.362 114.554 0.170 0.000 2.903 205 T HA 0.978 5.337 4.350 0.016 0.000 0.299 205 T C -0.821 173.986 174.700 0.178 0.000 1.093 205 T CA -0.322 61.766 62.100 -0.020 0.000 1.002 205 T CB 1.708 70.393 68.868 -0.305 0.000 1.127 205 T HN 1.637 nan 8.240 nan 0.000 0.488 206 A N 0.446 123.390 122.820 0.207 0.000 2.612 206 A HA 0.869 5.199 4.320 0.016 0.000 0.293 206 A C 0.849 178.572 177.584 0.232 0.000 1.075 206 A CA -0.389 51.807 52.037 0.264 0.000 0.680 206 A CB 0.961 20.156 19.000 0.325 0.000 1.279 206 A HN 1.177 nan 8.150 nan 0.000 0.411 207 G N 0.417 109.345 108.800 0.213 0.000 2.408 207 G HA2 0.269 4.239 3.960 0.016 0.000 0.213 207 G HA3 0.269 4.239 3.960 0.016 0.000 0.213 207 G C 0.867 175.893 174.900 0.210 0.000 1.177 207 G CA 1.055 46.288 45.100 0.222 0.000 0.802 207 G HN 1.167 nan 8.290 nan 0.000 0.533 208 I N 0.902 121.583 120.570 0.185 0.000 2.634 208 I HA 0.270 4.450 4.170 0.016 0.000 0.284 208 I C -0.035 176.205 176.117 0.205 0.000 1.124 208 I CA -0.765 60.634 61.300 0.165 0.000 1.417 208 I CB 0.852 38.929 38.000 0.129 0.000 1.396 208 I HN -0.153 nan 8.210 nan 0.000 0.571 209 V N 7.332 127.361 119.914 0.191 0.000 2.324 209 V HA 0.141 4.270 4.120 0.016 0.000 0.244 209 V C 0.870 177.120 176.094 0.260 0.000 1.144 209 V CA -0.095 62.356 62.300 0.251 0.000 1.158 209 V CB -1.079 30.838 31.823 0.157 0.000 1.254 209 V HN 0.557 nan 8.190 nan 0.000 0.492 210 L N 6.275 127.576 121.223 0.129 0.000 2.448 210 L HA 0.529 4.879 4.340 0.016 0.000 0.258 210 L C -1.867 174.877 176.870 -0.210 0.000 1.104 210 L CA -2.118 52.577 54.840 -0.241 0.000 0.800 210 L CB 1.087 42.638 42.059 -0.845 0.000 1.241 210 L HN 0.299 nan 8.230 nan 0.000 0.472 211 P HA 0.084 nan 4.420 nan 0.000 0.271 211 P C -0.457 176.552 177.300 -0.484 0.000 1.216 211 P CA 0.207 62.881 63.100 -0.710 0.000 0.776 211 P CB 1.156 32.577 31.700 -0.465 0.000 0.881 212 A N 2.584 125.121 122.820 -0.471 0.000 3.044 212 A HA -0.064 4.266 4.320 0.016 0.000 0.278 212 A C -2.160 175.469 177.584 0.075 0.000 1.407 212 A CA -0.356 51.595 52.037 -0.143 0.000 0.743 212 A CB -2.648 16.326 19.000 -0.044 0.000 1.040 212 A HN 0.485 nan 8.150 nan 0.000 0.491 213 P HA 0.361 nan 4.420 nan 0.000 0.256 213 P C 1.207 178.423 177.300 -0.139 0.000 1.689 213 P CA 0.155 63.161 63.100 -0.156 0.000 1.124 213 P CB 0.624 32.320 31.700 -0.007 0.000 1.766 214 V N 1.175 121.002 119.914 -0.144 0.000 2.392 214 V HA -0.151 3.978 4.120 0.016 0.000 0.249 214 V C 1.365 177.416 176.094 -0.071 0.000 1.059 214 V CA 1.903 64.159 62.300 -0.074 0.000 1.051 214 V CB -0.486 31.310 31.823 -0.045 0.000 0.658 214 V HN 0.567 nan 8.190 nan 0.000 0.455 215 S N -2.514 113.142 115.700 -0.072 0.000 2.588 215 S HA 0.578 5.058 4.470 0.016 0.000 0.269 215 S C -0.941 173.683 174.600 0.040 0.000 1.157 215 S CA -0.421 57.760 58.200 -0.031 0.000 0.824 215 S CB 2.386 65.525 63.200 -0.101 0.000 1.126 215 S HN 0.265 nan 8.310 nan 0.000 0.464 216 T N 1.806 116.393 114.554 0.056 0.000 2.928 216 T HA 0.620 4.980 4.350 0.016 0.000 0.296 216 T C -0.988 173.792 174.700 0.134 0.000 1.000 216 T CA -0.369 61.786 62.100 0.092 0.000 0.989 216 T CB 0.684 69.574 68.868 0.037 0.000 1.005 216 T HN 0.694 nan 8.240 nan 0.000 0.442 217 C N 1.947 121.347 119.300 0.166 0.000 2.771 217 C HA 0.830 5.300 4.460 0.016 0.000 0.333 217 C C -0.021 174.990 174.990 0.035 0.000 1.267 217 C CA -1.011 58.060 59.018 0.089 0.000 1.721 217 C CB 1.787 29.573 27.740 0.077 0.000 2.222 217 C HN 0.945 nan 8.230 nan 0.000 0.485 218 R N 0.573 121.000 120.500 -0.121 0.000 2.514 218 R HA 0.440 4.790 4.340 0.016 0.000 0.296 218 R C -1.558 174.558 176.300 -0.307 0.000 1.012 218 R CA -0.332 55.576 56.100 -0.320 0.000 0.897 218 R CB 0.699 30.769 30.300 -0.382 0.000 1.184 218 R HN 0.798 nan 8.270 nan 0.000 0.440 219 Y N 1.729 121.896 120.300 -0.222 0.000 2.652 219 Y HA 0.029 4.588 4.550 0.016 0.000 0.344 219 Y C 0.955 176.656 175.900 -0.331 0.000 1.254 219 Y CA 0.968 58.932 58.100 -0.227 0.000 1.480 219 Y CB 0.798 39.133 38.460 -0.208 0.000 1.345 219 Y HN 0.529 nan 8.280 nan 0.000 0.617 220 T N -0.371 114.083 114.554 -0.166 0.000 2.903 220 T HA 0.438 4.798 4.350 0.016 0.000 0.299 220 T C -1.360 173.229 174.700 -0.185 0.000 1.093 220 T CA -1.166 60.832 62.100 -0.170 0.000 1.002 220 T CB 1.511 70.402 68.868 0.038 0.000 1.127 220 T HN 0.486 nan 8.240 nan 0.000 0.488 221 H N 1.528 120.687 119.070 0.148 0.000 2.539 221 H HA 0.505 5.071 4.556 0.017 0.000 0.332 221 H C -0.460 174.760 175.328 -0.180 0.000 1.031 221 H CA -0.761 55.283 56.048 -0.007 0.000 1.206 221 H CB 1.656 31.383 29.762 -0.059 0.000 1.446 221 H HN 0.321 nan 8.280 nan 0.000 0.496 222 R N 4.479 124.766 120.500 -0.354 0.000 2.272 222 R HA 0.252 4.602 4.340 0.016 0.000 0.323 222 R C -2.829 173.275 176.300 -0.327 0.000 1.002 222 R CA -2.122 53.585 56.100 -0.654 0.000 0.900 222 R CB 0.797 30.172 30.300 -1.543 0.000 1.151 222 R HN 0.422 nan 8.270 nan 0.000 0.507 223 P HA 0.007 nan 4.420 nan 0.000 0.263 223 P C 0.323 177.524 177.300 -0.165 0.000 1.195 223 P CA 0.206 63.234 63.100 -0.120 0.000 0.762 223 P CB 0.731 32.465 31.700 0.056 0.000 0.799 224 L N 1.778 122.887 121.223 -0.191 0.000 2.470 224 L HA 0.226 4.576 4.340 0.016 0.000 0.219 224 L C 1.115 177.892 176.870 -0.155 0.000 1.071 224 L CA 0.649 55.359 54.840 -0.217 0.000 0.850 224 L CB -0.214 41.681 42.059 -0.274 0.000 1.040 224 L HN 0.318 nan 8.230 nan 0.000 0.475 225 N N -0.679 117.939 118.700 -0.137 0.000 2.790 225 N HA 0.028 4.778 4.740 0.016 0.000 0.256 225 N C 0.108 175.581 175.510 -0.062 0.000 1.409 225 N CA -0.612 52.377 53.050 -0.102 0.000 0.799 225 N CB 0.353 38.742 38.487 -0.164 0.000 1.170 225 N HN 0.187 nan 8.380 nan 0.000 0.507 226 W N 3.326 124.540 121.300 -0.144 0.000 2.333 226 W HA -0.176 4.488 4.660 0.007 0.000 0.316 226 W C 2.062 178.545 176.519 -0.059 0.000 1.215 226 W CA 1.934 59.212 57.345 -0.113 0.000 1.278 226 W CB 0.144 29.533 29.460 -0.119 0.000 1.154 226 W HN 0.412 nan 8.180 nan 0.000 0.486 227 K N 1.204 121.791 120.400 0.312 0.000 2.059 227 K HA -0.296 4.034 4.320 0.016 0.000 0.212 227 K C 2.042 178.612 176.600 -0.051 0.000 1.050 227 K CA 2.526 58.945 56.287 0.220 0.000 0.927 227 K CB -0.795 31.839 32.500 0.224 0.000 0.714 227 K HN 0.190 nan 8.250 nan 0.000 0.447 228 K N 0.013 120.314 120.400 -0.165 0.000 2.002 228 K HA -0.096 4.233 4.320 0.016 0.000 0.209 228 K C 2.197 178.503 176.600 -0.491 0.000 1.048 228 K CA 1.646 57.665 56.287 -0.447 0.000 0.930 228 K CB -0.294 31.817 32.500 -0.647 0.000 0.714 228 K HN 0.196 nan 8.250 nan 0.000 0.438 229 L N 0.194 121.144 121.223 -0.455 0.000 2.081 229 L HA -0.246 4.104 4.340 0.016 0.000 0.212 229 L C 2.443 179.067 176.870 -0.411 0.000 1.080 229 L CA 1.599 56.175 54.840 -0.441 0.000 0.754 229 L CB -0.405 41.412 42.059 -0.404 0.000 0.893 229 L HN 0.359 nan 8.230 nan 0.000 0.433 230 Y N 0.225 120.080 120.300 -0.743 0.000 2.220 230 Y HA -0.176 4.379 4.550 0.007 0.000 0.291 230 Y C 2.545 178.239 175.900 -0.343 0.000 1.129 230 Y CA 1.046 58.716 58.100 -0.716 0.000 1.161 230 Y CB 0.238 37.919 38.460 -1.299 0.000 0.997 230 Y HN 0.088 nan 8.280 nan 0.000 0.522 231 E N -0.242 119.762 120.200 -0.327 0.000 2.333 231 E HA -0.117 4.242 4.350 0.016 0.000 0.198 231 E C 1.806 178.304 176.600 -0.169 0.000 1.007 231 E CA 0.878 57.154 56.400 -0.207 0.000 0.845 231 E CB 0.109 29.861 29.700 0.088 0.000 0.766 231 E HN 0.387 nan 8.360 nan 0.000 0.507 232 V N 0.789 120.572 119.914 -0.219 0.000 3.660 232 V HA -0.044 4.086 4.120 0.016 0.000 0.276 232 V C -0.281 175.812 176.094 -0.003 0.000 1.317 232 V CA 0.247 62.461 62.300 -0.145 0.000 1.097 232 V CB -0.163 31.454 31.823 -0.343 0.000 0.863 232 V HN 0.122 nan 8.190 nan 0.000 0.438 233 D N -0.735 119.610 120.400 -0.092 0.000 2.809 233 D HA -0.200 4.449 4.640 0.016 0.000 0.234 233 D C 0.237 176.578 176.300 0.069 0.000 1.111 233 D CA 0.624 54.596 54.000 -0.048 0.000 0.726 233 D CB -1.603 39.179 40.800 -0.031 0.000 1.089 233 D HN 0.465 nan 8.370 nan 0.000 0.436 234 F N -0.048 119.741 119.950 -0.270 0.000 2.706 234 F HA 0.189 4.725 4.527 0.014 0.000 0.308 234 F C 1.264 176.881 175.800 -0.305 0.000 1.095 234 F CA 0.348 58.164 58.000 -0.307 0.000 1.244 234 F CB 1.318 40.095 39.000 -0.372 0.000 1.063 234 F HN -0.024 nan 8.300 nan 0.000 0.582 235 T N -0.689 113.798 114.554 -0.112 0.000 3.105 235 T HA 0.581 4.941 4.350 0.016 0.000 0.321 235 T C 0.088 174.815 174.700 0.045 0.000 1.135 235 T CA -0.380 61.661 62.100 -0.099 0.000 1.053 235 T CB 0.802 69.562 68.868 -0.179 0.000 1.133 235 T HN 0.165 nan 8.240 nan 0.000 0.463 236 G N 2.067 110.930 108.800 0.105 0.000 2.553 236 G HA2 0.570 4.540 3.960 0.016 0.000 0.278 236 G HA3 0.570 4.540 3.960 0.016 0.000 0.278 236 G C -0.707 174.326 174.900 0.221 0.000 1.349 236 G CA -0.653 44.575 45.100 0.212 0.000 1.037 236 G HN 0.792 nan 8.290 nan 0.000 0.508 237 L N 1.788 123.127 121.223 0.192 0.000 2.408 237 L HA 0.311 4.660 4.340 0.016 0.000 0.257 237 L C -1.817 175.123 176.870 0.117 0.000 1.053 237 L CA -1.725 53.167 54.840 0.088 0.000 0.922 237 L CB 1.492 43.516 42.059 -0.058 0.000 1.261 237 L HN 0.336 nan 8.230 nan 0.000 0.458 238 P HA -0.020 nan 4.420 nan 0.000 0.263 238 P C -0.713 176.700 177.300 0.188 0.000 1.175 238 P CA -0.027 63.171 63.100 0.164 0.000 0.761 238 P CB 0.487 32.305 31.700 0.195 0.000 0.794 239 D N 1.673 122.137 120.400 0.106 0.000 2.571 239 D HA 0.078 4.728 4.640 0.016 0.000 0.231 239 D C 1.400 177.677 176.300 -0.039 0.000 1.133 239 D CA 1.750 55.775 54.000 0.041 0.000 0.862 239 D CB 0.019 40.832 40.800 0.022 0.000 1.179 239 D HN 0.741 nan 8.370 nan 0.000 0.474 240 G N 1.912 110.667 108.800 -0.075 0.000 2.246 240 G HA2 -0.215 3.755 3.960 0.016 0.000 0.273 240 G HA3 -0.215 3.755 3.960 0.016 0.000 0.273 240 G C -0.082 174.595 174.900 -0.371 0.000 1.055 240 G CA 0.107 45.096 45.100 -0.185 0.000 0.851 240 G HN 0.713 nan 8.290 nan 0.000 0.500 241 H N -1.011 118.027 119.070 -0.054 0.000 2.928 241 H HA 0.649 5.213 4.556 0.013 0.000 0.371 241 H C 0.028 175.297 175.328 -0.099 0.000 1.186 241 H CA 0.289 56.281 56.048 -0.094 0.000 1.134 241 H CB 2.064 31.750 29.762 -0.127 0.000 1.824 241 H HN 0.222 nan 8.280 nan 0.000 0.554 242 T N 0.418 114.982 114.554 0.016 0.000 2.950 242 T HA 0.141 4.500 4.350 0.016 0.000 0.288 242 T C 1.343 175.940 174.700 -0.172 0.000 1.035 242 T CA -0.916 61.155 62.100 -0.048 0.000 1.028 242 T CB 1.689 70.533 68.868 -0.040 0.000 1.109 242 T HN 0.504 nan 8.240 nan 0.000 0.514 243 E N 1.010 121.133 120.200 -0.128 0.000 2.097 243 E HA -0.277 4.082 4.350 0.016 0.000 0.196 243 E C 1.760 178.176 176.600 -0.307 0.000 1.000 243 E CA 1.328 57.613 56.400 -0.192 0.000 0.804 243 E CB 0.004 29.783 29.700 0.132 0.000 0.740 243 E HN 0.770 nan 8.360 nan 0.000 0.454 244 E N 1.004 121.109 120.200 -0.159 0.000 2.051 244 E HA -0.210 4.150 4.350 0.016 0.000 0.192 244 E C 1.796 178.276 176.600 -0.200 0.000 0.991 244 E CA 1.166 57.479 56.400 -0.144 0.000 0.799 244 E CB 0.086 29.741 29.700 -0.074 0.000 0.748 244 E HN 0.135 nan 8.360 nan 0.000 0.449 245 D N 0.011 120.304 120.400 -0.178 0.000 2.133 245 D HA -0.203 4.447 4.640 0.016 0.000 0.195 245 D C 1.930 178.044 176.300 -0.310 0.000 0.997 245 D CA 1.195 55.104 54.000 -0.152 0.000 0.840 245 D CB -0.067 40.734 40.800 0.002 0.000 0.947 245 D HN 0.264 nan 8.370 nan 0.000 0.452 246 M N 0.013 119.276 119.600 -0.560 0.000 2.123 246 M HA -0.025 4.465 4.480 0.016 0.000 0.263 246 M C 2.574 178.394 176.300 -0.801 0.000 1.069 246 M CA 0.648 55.400 55.300 -0.914 0.000 1.133 246 M CB -0.953 30.642 32.600 -1.674 0.000 1.356 246 M HN 0.030 nan 8.290 nan 0.000 0.415 247 I N 0.601 120.770 120.570 -0.668 0.000 2.118 247 I HA -0.319 3.860 4.170 0.016 0.000 0.241 247 I C 2.630 178.605 176.117 -0.237 0.000 1.070 247 I CA 1.523 62.615 61.300 -0.346 0.000 1.327 247 I CB -0.587 37.312 38.000 -0.169 0.000 1.034 247 I HN 0.245 nan 8.210 nan 0.000 0.405 248 A N 0.407 123.100 122.820 -0.211 0.000 1.908 248 A HA -0.307 4.022 4.320 0.016 0.000 0.218 248 A C 2.192 179.687 177.584 -0.150 0.000 1.181 248 A CA 2.274 54.224 52.037 -0.146 0.000 0.627 248 A CB -0.686 18.241 19.000 -0.121 0.000 0.818 248 A HN 0.520 nan 8.150 nan 0.000 0.445 249 E N 0.840 120.920 120.200 -0.201 0.000 2.038 249 E HA -0.187 4.173 4.350 0.016 0.000 0.195 249 E C 1.469 177.973 176.600 -0.159 0.000 1.000 249 E CA 1.870 58.162 56.400 -0.180 0.000 0.803 249 E CB -0.316 29.242 29.700 -0.236 0.000 0.750 249 E HN 0.596 nan 8.360 nan 0.000 0.448 250 N N 0.741 119.319 118.700 -0.203 0.000 2.461 250 N HA 0.068 4.817 4.740 0.016 0.000 0.188 250 N C -0.146 175.295 175.510 -0.116 0.000 1.134 250 N CA 0.690 53.650 53.050 -0.150 0.000 0.878 250 N CB -0.097 38.305 38.487 -0.142 0.000 0.972 250 N HN 0.265 nan 8.380 nan 0.000 0.456 251 A N 0.974 123.730 122.820 -0.108 0.000 2.547 251 A HA 0.212 4.542 4.320 0.016 0.000 0.233 251 A C -0.084 177.450 177.584 -0.083 0.000 1.067 251 A CA 0.386 52.370 52.037 -0.087 0.000 0.763 251 A CB 0.154 19.110 19.000 -0.073 0.000 1.007 251 A HN 0.225 nan 8.150 nan 0.000 0.506 252 L N 2.678 123.841 121.223 -0.099 0.000 2.482 252 L HA 0.563 4.912 4.340 0.016 0.000 0.263 252 L C -2.173 174.624 176.870 -0.121 0.000 0.957 252 L CA -1.138 53.620 54.840 -0.138 0.000 0.836 252 L CB 2.167 44.087 42.059 -0.232 0.000 1.324 252 L HN 0.673 nan 8.230 nan 0.000 0.406 253 P HA 0.276 nan 4.420 nan 0.000 0.272 253 P C -0.227 177.010 177.300 -0.105 0.000 1.230 253 P CA -0.400 62.657 63.100 -0.073 0.000 0.788 253 P CB 1.141 32.827 31.700 -0.022 0.000 0.949 254 A N 1.986 124.762 122.820 -0.073 0.000 2.072 254 A HA 0.037 4.367 4.320 0.016 0.000 0.216 254 A C 0.872 178.415 177.584 -0.068 0.000 1.156 254 A CA 0.975 52.968 52.037 -0.073 0.000 0.701 254 A CB -0.229 18.742 19.000 -0.049 0.000 0.816 254 A HN 0.551 nan 8.150 nan 0.000 0.458 255 K N 0.711 121.078 120.400 -0.056 0.000 2.316 255 K HA 0.413 4.742 4.320 0.016 0.000 0.251 255 K C -0.795 175.777 176.600 -0.046 0.000 0.934 255 K CA -0.450 55.811 56.287 -0.042 0.000 0.802 255 K CB 1.727 34.216 32.500 -0.019 0.000 1.171 255 K HN 0.238 nan 8.250 nan 0.000 0.426 256 T N 0.247 114.772 114.554 -0.048 0.000 2.888 256 T HA 0.082 4.442 4.350 0.016 0.000 0.301 256 T C 0.942 175.644 174.700 0.005 0.000 1.001 256 T CA -0.374 61.701 62.100 -0.042 0.000 1.147 256 T CB 1.017 69.854 68.868 -0.051 0.000 0.931 256 T HN 0.442 nan 8.240 nan 0.000 0.541 257 K N 1.938 122.362 120.400 0.040 0.000 1.991 257 K HA 0.026 4.355 4.320 0.016 0.000 0.207 257 K C 1.362 177.988 176.600 0.043 0.000 1.045 257 K CA 1.004 57.325 56.287 0.055 0.000 0.937 257 K CB -0.562 31.996 32.500 0.096 0.000 0.720 257 K HN 0.944 nan 8.250 nan 0.000 0.438 258 T N 0.053 114.640 114.554 0.055 0.000 2.908 258 T HA 0.294 4.654 4.350 0.016 0.000 0.301 258 T C 0.207 174.928 174.700 0.035 0.000 1.019 258 T CA -0.503 61.625 62.100 0.048 0.000 1.152 258 T CB 0.920 69.827 68.868 0.065 0.000 0.966 258 T HN 0.220 nan 8.240 nan 0.000 0.540 259 A N 2.680 125.517 122.820 0.029 0.000 2.425 259 A HA 0.598 4.928 4.320 0.016 0.000 0.249 259 A C 1.593 179.191 177.584 0.023 0.000 1.084 259 A CA -0.062 51.989 52.037 0.023 0.000 0.781 259 A CB -0.839 18.173 19.000 0.020 0.000 1.019 259 A HN 2.423 nan 8.150 nan 0.000 0.490 260 G N 0.693 109.506 108.800 0.021 0.000 2.137 260 G HA2 -0.176 3.794 3.960 0.016 0.000 0.237 260 G HA3 -0.176 3.794 3.960 0.016 0.000 0.237 260 G C 0.047 174.957 174.900 0.018 0.000 1.002 260 G CA 0.288 45.400 45.100 0.018 0.000 0.702 260 G HN 0.947 nan 8.290 nan 0.000 0.515 261 L N -0.080 121.156 121.223 0.021 0.000 2.349 261 L HA 0.787 5.136 4.340 0.016 0.000 0.275 261 L C 0.684 177.586 176.870 0.053 0.000 1.115 261 L CA -0.663 54.187 54.840 0.017 0.000 0.820 261 L CB 0.959 43.025 42.059 0.013 0.000 1.135 261 L HN 0.346 nan 8.230 nan 0.000 0.445 262 R N 2.310 122.861 120.500 0.085 0.000 2.680 262 R HA 0.312 4.662 4.340 0.016 0.000 0.269 262 R C -1.384 175.035 176.300 0.199 0.000 1.026 262 R CA -0.944 55.230 56.100 0.123 0.000 0.889 262 R CB 1.583 31.921 30.300 0.064 0.000 1.241 262 R HN 0.428 nan 8.270 nan 0.000 0.463 263 K N 3.377 123.876 120.400 0.164 0.000 2.220 263 K HA 0.137 4.466 4.320 0.016 0.000 0.283 263 K C -0.353 176.213 176.600 -0.056 0.000 1.098 263 K CA -0.458 55.828 56.287 -0.003 0.000 0.928 263 K CB 0.442 32.917 32.500 -0.041 0.000 1.214 263 K HN 0.357 nan 8.250 nan 0.000 0.442 264 L N 2.460 123.650 121.223 -0.056 0.000 2.822 264 L HA -0.163 4.187 4.340 0.016 0.000 0.288 264 L C -0.107 176.755 176.870 -0.013 0.000 1.182 264 L CA 1.352 56.194 54.840 0.004 0.000 0.936 264 L CB -0.082 42.020 42.059 0.072 0.000 1.269 264 L HN 0.536 nan 8.230 nan 0.000 0.476 265 K N 3.414 123.818 120.400 0.006 0.000 2.211 265 K HA 0.346 4.676 4.320 0.016 0.000 0.237 265 K C 0.301 176.913 176.600 0.020 0.000 1.002 265 K CA -0.714 55.575 56.287 0.002 0.000 0.885 265 K CB 1.135 33.635 32.500 0.000 0.000 1.136 265 K HN 0.666 nan 8.250 nan 0.000 0.448 266 K N 1.159 121.570 120.400 0.018 0.000 3.077 266 K HA 0.008 4.337 4.320 0.016 0.000 0.269 266 K C -0.359 176.253 176.600 0.019 0.000 0.973 266 K CA 0.780 57.085 56.287 0.029 0.000 1.162 266 K CB 0.138 32.654 32.500 0.027 0.000 1.079 266 K HN 0.411 nan 8.250 nan 0.000 0.456 267 E N 0.123 120.330 120.200 0.012 0.000 2.583 267 E HA -0.008 4.352 4.350 0.016 0.000 0.204 267 E C 0.393 176.988 176.600 -0.009 0.000 0.860 267 E CA 0.269 56.669 56.400 -0.000 0.000 1.473 267 E CB 0.142 29.841 29.700 -0.001 0.000 1.469 267 E HN 0.354 nan 8.360 nan 0.000 0.788 268 D N 1.906 122.303 120.400 -0.005 0.000 2.218 268 D HA -0.124 4.525 4.640 0.016 0.000 0.204 268 D C 1.486 177.759 176.300 -0.045 0.000 0.976 268 D CA 0.987 54.976 54.000 -0.019 0.000 0.853 268 D CB -0.337 40.458 40.800 -0.008 0.000 0.939 268 D HN 0.163 nan 8.370 nan 0.000 0.481 269 I N 1.545 122.094 120.570 -0.036 0.000 2.178 269 I HA -0.410 3.769 4.170 0.016 0.000 0.243 269 I C 1.758 177.785 176.117 -0.149 0.000 1.019 269 I CA 1.673 62.919 61.300 -0.088 0.000 1.294 269 I CB -0.655 37.328 38.000 -0.029 0.000 0.996 269 I HN -0.035 nan 8.210 nan 0.000 0.415 270 D N 0.065 120.404 120.400 -0.101 0.000 2.149 270 D HA -0.260 4.389 4.640 0.016 0.000 0.194 270 D C 2.155 178.425 176.300 -0.050 0.000 1.001 270 D CA 1.761 55.712 54.000 -0.083 0.000 0.849 270 D CB -0.298 40.465 40.800 -0.061 0.000 0.939 270 D HN 0.620 nan 8.370 nan 0.000 0.449 271 Q N 0.108 119.870 119.800 -0.063 0.000 2.204 271 Q HA -0.045 4.305 4.340 0.016 0.000 0.198 271 Q C 2.199 178.141 176.000 -0.097 0.000 0.946 271 Q CA 0.362 56.129 55.803 -0.061 0.000 0.859 271 Q CB 0.395 29.101 28.738 -0.055 0.000 0.946 271 Q HN 0.061 nan 8.270 nan 0.000 0.474 272 V N 0.956 120.777 119.914 -0.155 0.000 2.261 272 V HA -0.254 3.876 4.120 0.016 0.000 0.246 272 V C 2.048 177.910 176.094 -0.387 0.000 1.047 272 V CA 2.042 64.180 62.300 -0.270 0.000 1.015 272 V CB -0.893 30.734 31.823 -0.326 0.000 0.642 272 V HN 0.434 nan 8.190 nan 0.000 0.446 273 F N 1.021 120.514 119.950 -0.761 0.000 2.091 273 F HA -0.237 4.299 4.527 0.016 0.000 0.299 273 F C 2.595 178.259 175.800 -0.227 0.000 1.103 273 F CA 2.369 59.887 58.000 -0.804 0.000 1.228 273 F CB -0.190 38.356 39.000 -0.757 0.000 0.984 273 F HN 0.116 nan 8.300 nan 0.000 0.477 274 E N 0.600 120.800 120.200 -0.000 0.000 2.072 274 E HA -0.221 4.138 4.350 0.016 0.000 0.191 274 E C 2.254 178.824 176.600 -0.051 0.000 0.985 274 E CA 1.373 57.771 56.400 -0.003 0.000 0.801 274 E CB -0.622 29.109 29.700 0.051 0.000 0.750 274 E HN 0.516 nan 8.360 nan 0.000 0.452 275 L N 0.582 121.773 121.223 -0.054 0.000 2.042 275 L HA -0.173 4.177 4.340 0.016 0.000 0.210 275 L C 2.341 179.278 176.870 0.112 0.000 1.076 275 L CA 1.881 56.710 54.840 -0.019 0.000 0.749 275 L CB -0.857 41.172 42.059 -0.050 0.000 0.893 275 L HN 0.147 nan 8.230 nan 0.000 0.432 276 F N 0.090 119.979 119.950 -0.100 0.000 2.186 276 F HA -0.099 4.437 4.527 0.016 0.000 0.299 276 F C 2.164 177.973 175.800 0.016 0.000 1.090 276 F CA 1.409 59.407 58.000 -0.003 0.000 1.307 276 F CB -0.324 38.622 39.000 -0.090 0.000 1.019 276 F HN -0.029 nan 8.300 nan 0.000 0.489 277 K N 0.476 120.637 120.400 -0.398 0.000 2.148 277 K HA -0.103 4.227 4.320 0.016 0.000 0.204 277 K C 2.302 178.747 176.600 -0.258 0.000 1.050 277 K CA 1.004 56.999 56.287 -0.487 0.000 0.942 277 K CB -0.399 31.826 32.500 -0.458 0.000 0.724 277 K HN 0.329 nan 8.250 nan 0.000 0.446 278 R N -0.688 119.776 120.500 -0.060 0.000 2.127 278 R HA -0.055 4.294 4.340 0.016 0.000 0.217 278 R C 2.164 178.427 176.300 -0.062 0.000 1.074 278 R CA 0.519 56.632 56.100 0.023 0.000 0.991 278 R CB -0.040 30.424 30.300 0.272 0.000 0.895 278 R HN 0.163 nan 8.270 nan 0.000 0.450 279 Y N 1.030 121.305 120.300 -0.041 0.000 2.184 279 Y HA -0.189 4.370 4.550 0.016 0.000 0.290 279 Y C 2.304 178.005 175.900 -0.332 0.000 1.129 279 Y CA 1.675 59.683 58.100 -0.152 0.000 1.144 279 Y CB -0.090 38.430 38.460 0.100 0.000 0.995 279 Y HN 0.009 nan 8.280 nan 0.000 0.513 280 Q N 0.158 119.802 119.800 -0.261 0.000 2.224 280 Q HA -0.161 4.189 4.340 0.016 0.000 0.203 280 Q C 2.178 177.984 176.000 -0.325 0.000 0.970 280 Q CA 1.503 57.154 55.803 -0.254 0.000 0.865 280 Q CB -0.216 28.332 28.738 -0.318 0.000 0.922 280 Q HN 0.658 nan 8.270 nan 0.000 0.445 281 S N 0.400 115.897 115.700 -0.337 0.000 2.493 281 S HA -0.197 4.282 4.470 0.016 0.000 0.243 281 S C 1.694 176.093 174.600 -0.335 0.000 0.991 281 S CA 1.005 59.047 58.200 -0.262 0.000 0.957 281 S CB -0.443 62.631 63.200 -0.211 0.000 0.756 281 S HN 0.525 nan 8.310 nan 0.000 0.521 282 R N 0.245 120.390 120.500 -0.593 0.000 2.189 282 R HA 0.140 4.490 4.340 0.016 0.000 0.218 282 R C -0.020 175.963 176.300 -0.529 0.000 1.074 282 R CA 0.336 56.041 56.100 -0.659 0.000 0.991 282 R CB -0.521 29.197 30.300 -0.970 0.000 0.883 282 R HN 0.457 nan 8.270 nan 0.000 0.457 283 F N 1.657 121.489 119.950 -0.198 0.000 2.375 283 F HA 0.215 4.752 4.527 0.016 0.000 0.333 283 F C 1.360 177.105 175.800 -0.091 0.000 1.104 283 F CA -0.890 57.034 58.000 -0.126 0.000 1.149 283 F CB 1.383 40.320 39.000 -0.104 0.000 1.190 283 F HN -0.106 nan 8.300 nan 0.000 0.533 284 E N 0.814 121.094 120.200 0.133 0.000 2.112 284 E HA -0.059 4.300 4.350 0.016 0.000 0.190 284 E C -0.144 176.470 176.600 0.024 0.000 0.979 284 E CA 0.629 57.057 56.400 0.046 0.000 0.814 284 E CB 0.221 29.937 29.700 0.028 0.000 0.762 284 E HN 0.287 nan 8.360 nan 0.000 0.460 285 L N 1.975 123.206 121.223 0.014 0.000 2.353 285 L HA 0.338 4.688 4.340 0.016 0.000 0.270 285 L C -0.791 176.090 176.870 0.019 0.000 1.003 285 L CA -0.590 54.236 54.840 -0.023 0.000 0.862 285 L CB 0.946 42.951 42.059 -0.090 0.000 1.221 285 L HN -0.065 nan 8.230 nan 0.000 0.430 286 I N 1.309 121.917 120.570 0.062 0.000 3.074 286 I HA 0.496 4.676 4.170 0.016 0.000 0.310 286 I C -1.327 174.869 176.117 0.131 0.000 1.153 286 I CA -0.742 60.644 61.300 0.144 0.000 0.993 286 I CB 2.081 40.184 38.000 0.172 0.000 1.237 286 I HN 0.791 nan 8.210 nan 0.000 0.443 287 Q N 3.264 123.182 119.800 0.197 0.000 2.296 287 Q HA 0.387 4.737 4.340 0.016 0.000 0.257 287 Q C -0.982 175.073 176.000 0.093 0.000 0.942 287 Q CA -0.777 55.066 55.803 0.068 0.000 0.939 287 Q CB 1.233 29.926 28.738 -0.074 0.000 1.198 287 Q HN 0.588 nan 8.270 nan 0.000 0.429 288 I N 5.675 126.278 120.570 0.056 0.000 2.293 288 I HA 0.081 4.261 4.170 0.016 0.000 0.299 288 I C -0.148 176.068 176.117 0.165 0.000 1.153 288 I CA 0.081 61.465 61.300 0.140 0.000 1.302 288 I CB -1.259 36.807 38.000 0.111 0.000 1.460 288 I HN 0.552 nan 8.210 nan 0.000 0.552 289 F N 4.248 124.380 119.950 0.303 0.000 2.538 289 F HA 0.057 4.594 4.527 0.016 0.000 0.371 289 F C 1.771 177.871 175.800 0.500 0.000 1.087 289 F CA 0.045 58.280 58.000 0.392 0.000 1.250 289 F CB 0.583 39.908 39.000 0.542 0.000 1.110 289 F HN 0.475 nan 8.300 nan 0.000 0.570 290 T N 0.057 114.905 114.554 0.489 0.000 2.802 290 T HA 0.124 4.484 4.350 0.016 0.000 0.305 290 T C 0.839 175.684 174.700 0.242 0.000 1.053 290 T CA -0.955 61.345 62.100 0.333 0.000 1.058 290 T CB 0.784 69.749 68.868 0.162 0.000 0.988 290 T HN 0.603 nan 8.240 nan 0.000 0.539 291 K N -0.085 120.172 120.400 -0.239 0.000 2.664 291 K HA 0.063 4.393 4.320 0.016 0.000 0.193 291 K C 1.239 177.662 176.600 -0.296 0.000 1.028 291 K CA 0.973 56.763 56.287 -0.828 0.000 1.005 291 K CB 0.053 32.092 32.500 -0.768 0.000 0.815 291 K HN 0.692 nan 8.250 nan 0.000 0.496 292 E N 0.556 120.748 120.200 -0.013 0.000 2.550 292 E HA 0.017 4.377 4.350 0.016 0.000 0.206 292 E C 0.974 177.681 176.600 0.178 0.000 0.845 292 E CA 0.205 56.641 56.400 0.061 0.000 1.461 292 E CB 0.361 30.076 29.700 0.025 0.000 1.452 292 E HN 0.425 nan 8.360 nan 0.000 0.780 293 E N 0.165 120.521 120.200 0.261 0.000 2.112 293 E HA -0.074 4.285 4.350 0.016 0.000 0.190 293 E C 1.843 178.685 176.600 0.402 0.000 0.979 293 E CA 0.500 57.093 56.400 0.323 0.000 0.814 293 E CB -0.134 29.759 29.700 0.322 0.000 0.762 293 E HN 0.122 nan 8.360 nan 0.000 0.460 294 F N 2.618 122.762 119.950 0.323 0.000 2.087 294 F HA -0.282 4.255 4.527 0.016 0.000 0.299 294 F C 2.373 178.241 175.800 0.114 0.000 1.100 294 F CA 1.561 59.639 58.000 0.130 0.000 1.226 294 F CB 0.156 39.356 39.000 0.333 0.000 0.983 294 F HN -0.055 nan 8.300 nan 0.000 0.479 295 E N -1.038 119.422 120.200 0.434 0.000 2.265 295 E HA -0.284 4.075 4.350 0.016 0.000 0.196 295 E C 1.663 178.391 176.600 0.214 0.000 0.996 295 E CA 1.421 58.000 56.400 0.298 0.000 0.832 295 E CB -0.213 29.605 29.700 0.198 0.000 0.756 295 E HN 0.669 nan 8.360 nan 0.000 0.491 296 H N -0.713 118.415 119.070 0.096 0.000 2.439 296 H HA 0.098 4.664 4.556 0.016 0.000 0.299 296 H C 1.854 177.214 175.328 0.054 0.000 1.033 296 H CA 1.303 57.394 56.048 0.073 0.000 1.348 296 H CB 0.081 29.877 29.762 0.057 0.000 1.449 296 H HN -0.017 nan 8.280 nan 0.000 0.544 297 N N -0.550 118.080 118.700 -0.117 0.000 2.188 297 N HA -0.090 4.660 4.740 0.016 0.000 0.184 297 N C 0.357 175.703 175.510 -0.274 0.000 1.018 297 N CA 1.423 54.274 53.050 -0.333 0.000 0.858 297 N CB -0.014 37.985 38.487 -0.813 0.000 0.989 297 N HN 0.364 nan 8.380 nan 0.000 0.426 298 F N -0.938 118.997 119.950 -0.026 0.000 2.661 298 F HA 0.426 4.963 4.527 0.016 0.000 0.306 298 F C -0.301 175.477 175.800 -0.037 0.000 1.094 298 F CA -0.302 57.652 58.000 -0.077 0.000 1.254 298 F CB 0.747 39.513 39.000 -0.389 0.000 1.040 298 F HN -0.161 nan 8.300 nan 0.000 0.562 299 I N 0.228 120.849 120.570 0.086 0.000 2.503 299 I HA 0.381 4.561 4.170 0.016 0.000 0.282 299 I C 0.640 176.734 176.117 -0.038 0.000 1.059 299 I CA -0.597 60.714 61.300 0.018 0.000 1.081 299 I CB 1.211 39.242 38.000 0.053 0.000 1.210 299 I HN 0.051 nan 8.210 nan 0.000 0.450 300 G N 3.593 112.325 108.800 -0.114 0.000 2.516 300 G HA2 0.211 4.181 3.960 0.016 0.000 0.276 300 G HA3 0.211 4.181 3.960 0.016 0.000 0.276 300 G C -0.226 174.629 174.900 -0.075 0.000 1.390 300 G CA -0.227 44.794 45.100 -0.132 0.000 1.050 300 G HN 0.549 nan 8.290 nan 0.000 0.519 301 E N 0.102 120.270 120.200 -0.054 0.000 2.376 301 E HA 0.092 4.451 4.350 0.016 0.000 0.266 301 E C 0.508 177.082 176.600 -0.043 0.000 1.009 301 E CA -0.146 56.243 56.400 -0.017 0.000 0.902 301 E CB 0.503 30.209 29.700 0.009 0.000 0.972 301 E HN 0.317 nan 8.360 nan 0.000 0.439 302 E N 2.491 122.678 120.200 -0.022 0.000 2.408 302 E HA -0.005 4.354 4.350 0.016 0.000 0.259 302 E C -0.669 175.914 176.600 -0.028 0.000 1.110 302 E CA 0.832 57.214 56.400 -0.030 0.000 0.929 302 E CB 0.429 30.122 29.700 -0.011 0.000 0.971 302 E HN 0.778 nan 8.360 nan 0.000 0.438 303 S N 1.523 117.203 115.700 -0.034 0.000 3.275 303 S HA -0.206 4.274 4.470 0.016 0.000 0.385 303 S C -0.342 174.244 174.600 -0.024 0.000 0.887 303 S CA 0.490 58.675 58.200 -0.025 0.000 1.346 303 S CB -1.772 61.422 63.200 -0.010 0.000 0.955 303 S HN 0.408 nan 8.310 nan 0.000 0.587 304 L N 1.819 123.018 121.223 -0.040 0.000 2.354 304 L HA 0.710 5.059 4.340 0.016 0.000 0.264 304 L C -2.006 174.848 176.870 -0.027 0.000 1.008 304 L CA -2.728 52.092 54.840 -0.034 0.000 0.819 304 L CB 1.638 43.664 42.059 -0.054 0.000 1.339 304 L HN 0.243 nan 8.230 nan 0.000 0.420 305 P HA 0.040 nan 4.420 nan 0.000 0.268 305 P C 0.476 177.782 177.300 0.010 0.000 1.205 305 P CA -0.394 62.708 63.100 0.003 0.000 0.771 305 P CB 0.695 32.401 31.700 0.010 0.000 0.858 306 L N 3.343 124.585 121.223 0.031 0.000 2.081 306 L HA -0.243 4.107 4.340 0.016 0.000 0.212 306 L C 1.590 178.532 176.870 0.119 0.000 1.080 306 L CA 2.460 57.349 54.840 0.082 0.000 0.754 306 L CB -1.042 41.082 42.059 0.108 0.000 0.893 306 L HN 0.514 nan 8.230 nan 0.000 0.433 307 D N -1.540 118.904 120.400 0.072 0.000 2.264 307 D HA -0.199 4.451 4.640 0.016 0.000 0.208 307 D C 1.656 177.989 176.300 0.055 0.000 0.966 307 D CA 1.325 55.361 54.000 0.060 0.000 0.864 307 D CB -0.115 40.703 40.800 0.030 0.000 0.933 307 D HN 0.427 nan 8.370 nan 0.000 0.499 308 K N -0.496 119.929 120.400 0.043 0.000 2.367 308 K HA 0.032 4.362 4.320 0.016 0.000 0.195 308 K C 0.617 177.231 176.600 0.024 0.000 1.060 308 K CA -0.295 56.009 56.287 0.028 0.000 1.022 308 K CB 0.310 32.816 32.500 0.009 0.000 0.894 308 K HN 0.248 nan 8.250 nan 0.000 0.540 309 Q N 2.012 121.816 119.800 0.006 0.000 2.269 309 Q HA -0.045 4.304 4.340 0.016 0.000 0.300 309 Q C 0.693 176.666 176.000 -0.044 0.000 1.070 309 Q CA -0.175 55.555 55.803 -0.122 0.000 0.957 309 Q CB 0.804 29.355 28.738 -0.310 0.000 1.131 309 Q HN -0.045 nan 8.270 nan 0.000 0.377 310 V N 5.278 125.096 119.914 -0.161 0.000 2.403 310 V HA 0.026 4.156 4.120 0.016 0.000 0.239 310 V C 0.973 176.932 176.094 -0.225 0.000 1.041 310 V CA 0.570 62.806 62.300 -0.108 0.000 1.051 310 V CB 0.100 31.799 31.823 -0.208 0.000 0.704 310 V HN 0.707 nan 8.190 nan 0.000 0.472 311 I N 0.408 120.635 120.570 -0.572 0.000 2.392 311 I HA 0.424 4.603 4.170 0.016 0.000 0.295 311 I C -1.424 174.390 176.117 -0.505 0.000 0.985 311 I CA -0.264 60.713 61.300 -0.539 0.000 1.221 311 I CB 1.511 39.001 38.000 -0.850 0.000 1.366 311 I HN 0.104 nan 8.210 nan 0.000 0.467 312 F N 4.810 124.511 119.950 -0.415 0.000 2.460 312 F HA 0.387 4.924 4.527 0.017 0.000 0.341 312 F C 0.237 175.799 175.800 -0.396 0.000 1.130 312 F CA -0.381 57.296 58.000 -0.539 0.000 0.962 312 F CB 1.814 40.218 39.000 -0.994 0.000 1.171 312 F HN 0.223 nan 8.300 nan 0.000 0.436 313 S N 2.905 118.441 115.700 -0.274 0.000 2.526 313 S HA 0.772 5.251 4.470 0.016 0.000 0.293 313 S C -1.471 172.902 174.600 -0.379 0.000 1.092 313 S CA -0.702 57.440 58.200 -0.098 0.000 0.980 313 S CB 1.407 64.662 63.200 0.092 0.000 1.048 313 S HN 0.447 nan 8.310 nan 0.000 0.483 314 Y N 0.089 120.398 120.300 0.016 0.000 2.638 314 Y HA 0.781 5.340 4.550 0.016 0.000 0.339 314 Y C -0.350 175.418 175.900 -0.220 0.000 1.084 314 Y CA -0.912 57.102 58.100 -0.145 0.000 1.068 314 Y CB 1.539 39.842 38.460 -0.261 0.000 1.294 314 Y HN 0.402 nan 8.280 nan 0.000 0.480 315 V N 1.102 121.008 119.914 -0.014 0.000 3.012 315 V HA 0.428 4.557 4.120 0.016 0.000 0.307 315 V C -1.465 174.604 176.094 -0.042 0.000 1.166 315 V CA -0.938 61.365 62.300 0.005 0.000 0.974 315 V CB 2.527 34.399 31.823 0.081 0.000 1.040 315 V HN 0.475 nan 8.190 nan 0.000 0.428 316 V N 3.790 123.683 119.914 -0.034 0.000 2.277 316 V HA 0.379 4.508 4.120 0.016 0.000 0.269 316 V C 0.144 176.241 176.094 0.003 0.000 1.036 316 V CA -0.369 61.920 62.300 -0.017 0.000 0.821 316 V CB 1.064 32.879 31.823 -0.013 0.000 1.052 316 V HN 0.851 nan 8.190 nan 0.000 0.462 317 E N 4.141 124.345 120.200 0.007 0.000 2.200 317 E HA 0.293 4.652 4.350 0.016 0.000 0.283 317 E C -0.318 176.285 176.600 0.005 0.000 1.015 317 E CA -0.651 55.752 56.400 0.005 0.000 0.819 317 E CB 0.961 30.666 29.700 0.008 0.000 1.081 317 E HN 0.559 nan 8.360 nan 0.000 0.397 318 Q N 3.352 123.152 119.800 0.001 0.000 2.500 318 Q HA 0.087 4.436 4.340 0.016 0.000 0.215 318 Q C -1.652 174.350 176.000 0.002 0.000 1.062 318 Q CA -1.389 54.415 55.803 0.001 0.000 0.996 318 Q CB 0.130 28.866 28.738 -0.003 0.000 1.239 318 Q HN 0.479 nan 8.270 nan 0.000 0.578 319 P HA -0.163 nan 4.420 nan 0.000 0.217 319 P C 0.589 177.889 177.300 0.000 0.000 1.150 319 P CA 1.457 64.559 63.100 0.003 0.000 0.832 319 P CB 0.079 31.781 31.700 0.003 0.000 0.787 320 D N -1.795 118.604 120.400 -0.003 0.000 2.312 320 D HA -0.028 4.621 4.640 0.016 0.000 0.211 320 D C 1.426 177.722 176.300 -0.007 0.000 0.964 320 D CA 1.314 55.311 54.000 -0.005 0.000 0.877 320 D CB -0.535 40.261 40.800 -0.007 0.000 0.924 320 D HN 0.296 nan 8.370 nan 0.000 0.515 321 G N 0.966 109.762 108.800 -0.007 0.000 2.184 321 G HA2 -0.248 3.722 3.960 0.016 0.000 0.206 321 G HA3 -0.248 3.722 3.960 0.016 0.000 0.206 321 G C 0.126 175.017 174.900 -0.014 0.000 0.995 321 G CA -0.057 45.037 45.100 -0.008 0.000 0.651 321 G HN 0.443 nan 8.290 nan 0.000 0.511 322 K N 0.959 121.348 120.400 -0.018 0.000 2.349 322 K HA 0.516 4.846 4.320 0.016 0.000 0.288 322 K C 0.389 176.974 176.600 -0.025 0.000 1.058 322 K CA -0.540 55.731 56.287 -0.028 0.000 0.953 322 K CB 0.113 32.594 32.500 -0.033 0.000 0.997 322 K HN 0.225 nan 8.250 nan 0.000 0.477 323 I N 5.230 125.782 120.570 -0.031 0.000 2.347 323 I HA -0.033 4.147 4.170 0.016 0.000 0.294 323 I C 1.241 177.342 176.117 -0.026 0.000 1.090 323 I CA -0.098 61.190 61.300 -0.020 0.000 1.314 323 I CB 1.218 39.207 38.000 -0.018 0.000 1.423 323 I HN 0.788 nan 8.210 nan 0.000 0.503 324 T N 3.916 118.464 114.554 -0.011 0.000 2.732 324 T HA -0.043 4.317 4.350 0.016 0.000 0.261 324 T C 0.131 174.843 174.700 0.018 0.000 1.040 324 T CA 1.060 63.156 62.100 -0.007 0.000 1.145 324 T CB -0.147 68.728 68.868 0.012 0.000 0.866 324 T HN 0.619 nan 8.240 nan 0.000 0.427 325 D N -0.999 119.427 120.400 0.043 0.000 2.592 325 D HA 0.631 5.281 4.640 0.016 0.000 0.263 325 D C -1.249 175.124 176.300 0.122 0.000 1.132 325 D CA -0.777 53.274 54.000 0.086 0.000 0.996 325 D CB 1.574 42.427 40.800 0.088 0.000 1.442 325 D HN 0.264 nan 8.370 nan 0.000 0.486 326 F N 0.686 120.612 119.950 -0.040 0.000 2.650 326 F HA 0.651 5.188 4.527 0.017 0.000 0.310 326 F C -2.207 173.624 175.800 0.053 0.000 1.112 326 F CA -0.893 57.051 58.000 -0.093 0.000 0.986 326 F CB 1.154 40.139 39.000 -0.026 0.000 1.285 326 F HN 0.438 nan 8.300 nan 0.000 0.440 327 F N 1.943 121.457 119.950 -0.727 0.000 2.715 327 F HA 0.899 5.436 4.527 0.017 0.000 0.318 327 F C -1.295 174.205 175.800 -0.500 0.000 1.141 327 F CA -0.705 56.872 58.000 -0.706 0.000 0.950 327 F CB 1.719 40.621 39.000 -0.164 0.000 1.374 327 F HN 0.725 nan 8.300 nan 0.000 0.477 328 S N 0.581 116.440 115.700 0.265 0.000 2.588 328 S HA 0.872 5.351 4.470 0.016 0.000 0.269 328 S C -1.477 173.485 174.600 0.602 0.000 1.157 328 S CA -0.775 57.654 58.200 0.382 0.000 0.824 328 S CB 2.245 65.616 63.200 0.284 0.000 1.126 328 S HN 1.582 nan 8.310 nan 0.000 0.464 329 F N -1.444 118.807 119.950 0.502 0.000 2.693 329 F HA 0.840 5.377 4.527 0.017 0.000 0.309 329 F C -1.435 174.575 175.800 0.350 0.000 1.129 329 F CA -1.527 56.691 58.000 0.363 0.000 0.948 329 F CB 0.441 39.575 39.000 0.223 0.000 1.315 329 F HN 0.858 nan 8.300 nan 0.000 0.447 330 Y N -0.584 119.914 120.300 0.330 0.000 2.598 330 Y HA 0.791 5.351 4.550 0.017 0.000 0.340 330 Y C -0.676 175.404 175.900 0.301 0.000 1.038 330 Y CA -1.613 56.567 58.100 0.134 0.000 1.100 330 Y CB 1.548 39.901 38.460 -0.179 0.000 1.281 330 Y HN 0.798 nan 8.280 nan 0.000 0.488 331 S N 3.177 119.132 115.700 0.425 0.000 2.420 331 S HA 0.472 4.952 4.470 0.016 0.000 0.313 331 S C -1.341 173.429 174.600 0.282 0.000 1.079 331 S CA -0.677 57.702 58.200 0.298 0.000 1.104 331 S CB -0.083 63.286 63.200 0.282 0.000 0.969 331 S HN 0.701 nan 8.310 nan 0.000 0.471 332 L N 8.288 129.599 121.223 0.147 0.000 2.454 332 L HA 0.562 4.911 4.340 0.016 0.000 0.258 332 L C -2.688 174.037 176.870 -0.242 0.000 1.025 332 L CA -1.740 53.012 54.840 -0.148 0.000 0.901 332 L CB 1.842 43.810 42.059 -0.152 0.000 1.210 332 L HN 0.508 nan 8.230 nan 0.000 0.457 333 P HA 0.389 nan 4.420 nan 0.000 0.280 333 P C -0.897 176.243 177.300 -0.266 0.000 1.272 333 P CA -0.352 62.545 63.100 -0.338 0.000 0.819 333 P CB 1.254 32.830 31.700 -0.206 0.000 1.122 334 F N -1.149 118.624 119.950 -0.295 0.000 2.483 334 F HA 0.363 4.899 4.527 0.015 0.000 0.329 334 F C 0.865 176.570 175.800 -0.158 0.000 1.064 334 F CA -0.785 57.073 58.000 -0.238 0.000 0.986 334 F CB 1.892 40.758 39.000 -0.224 0.000 1.218 334 F HN 0.052 nan 8.300 nan 0.000 0.484 335 T N 2.489 117.122 114.554 0.130 0.000 2.875 335 T HA 0.477 4.836 4.350 0.016 0.000 0.284 335 T C -0.593 174.152 174.700 0.075 0.000 0.995 335 T CA -0.407 61.728 62.100 0.058 0.000 1.060 335 T CB 1.641 70.532 68.868 0.040 0.000 0.967 335 T HN 0.156 nan 8.240 nan 0.000 0.476 336 I N 2.529 123.121 120.570 0.037 0.000 2.377 336 I HA 0.359 4.539 4.170 0.016 0.000 0.293 336 I C 0.522 176.664 176.117 0.043 0.000 0.987 336 I CA -0.419 60.907 61.300 0.042 0.000 1.185 336 I CB 1.306 39.293 38.000 -0.021 0.000 1.341 336 I HN 0.633 nan 8.210 nan 0.000 0.455 337 L N 4.567 125.823 121.223 0.054 0.000 2.378 337 L HA 0.116 4.465 4.340 0.016 0.000 0.195 337 L C 1.366 178.250 176.870 0.023 0.000 1.287 337 L CA 0.078 54.937 54.840 0.031 0.000 1.364 337 L CB -0.376 41.695 42.059 0.019 0.000 1.310 337 L HN 0.717 nan 8.230 nan 0.000 0.732 338 N N 0.478 119.191 118.700 0.022 0.000 2.523 338 N HA -0.101 4.648 4.740 0.016 0.000 0.208 338 N C -0.382 175.132 175.510 0.007 0.000 1.313 338 N CA 0.170 53.227 53.050 0.010 0.000 0.853 338 N CB -1.029 37.462 38.487 0.008 0.000 1.090 338 N HN 0.356 nan 8.380 nan 0.000 0.463 339 N N -0.522 118.186 118.700 0.013 0.000 2.422 339 N HA 0.160 4.909 4.740 0.016 0.000 0.266 339 N C 0.458 175.954 175.510 -0.023 0.000 1.007 339 N CA -0.370 52.685 53.050 0.007 0.000 0.941 339 N CB 1.016 39.534 38.487 0.051 0.000 1.115 339 N HN -0.042 nan 8.380 nan 0.000 0.492 340 T N 2.110 116.634 114.554 -0.050 0.000 2.821 340 T HA -0.111 4.248 4.350 0.016 0.000 0.267 340 T C 1.549 176.167 174.700 -0.137 0.000 1.046 340 T CA 1.005 63.059 62.100 -0.076 0.000 1.139 340 T CB 0.037 68.862 68.868 -0.073 0.000 0.871 340 T HN 0.472 nan 8.240 nan 0.000 0.454 341 K N -0.544 119.720 120.400 -0.227 0.000 2.323 341 K HA 0.121 4.450 4.320 0.016 0.000 0.197 341 K C -0.550 175.644 176.600 -0.677 0.000 1.043 341 K CA 0.388 56.384 56.287 -0.486 0.000 0.997 341 K CB 0.422 32.518 32.500 -0.673 0.000 0.807 341 K HN 0.394 nan 8.250 nan 0.000 0.497 342 Y N -0.631 119.629 120.300 -0.068 0.000 2.512 342 Y HA 0.272 4.830 4.550 0.014 0.000 0.348 342 Y C 0.662 176.520 175.900 -0.070 0.000 0.990 342 Y CA -1.028 57.024 58.100 -0.080 0.000 1.033 342 Y CB 1.834 40.225 38.460 -0.115 0.000 1.259 342 Y HN -0.318 nan 8.280 nan 0.000 0.461 343 K N 0.323 120.784 120.400 0.102 0.000 2.474 343 K HA 0.175 4.504 4.320 0.016 0.000 0.202 343 K C -0.913 175.697 176.600 0.017 0.000 1.248 343 K CA 0.350 56.661 56.287 0.039 0.000 0.946 343 K CB 0.575 33.086 32.500 0.018 0.000 1.102 343 K HN 0.846 nan 8.250 nan 0.000 0.541 344 D N -0.017 120.383 120.400 0.001 0.000 2.645 344 D HA 0.423 5.072 4.640 0.016 0.000 0.228 344 D C -0.999 175.221 176.300 -0.134 0.000 1.148 344 D CA -0.755 53.215 54.000 -0.050 0.000 0.860 344 D CB 1.451 42.226 40.800 -0.043 0.000 1.548 344 D HN -0.188 nan 8.370 nan 0.000 0.460 345 L N 0.682 121.790 121.223 -0.191 0.000 2.329 345 L HA 0.781 5.131 4.340 0.016 0.000 0.279 345 L C 0.016 176.708 176.870 -0.297 0.000 1.014 345 L CA -0.285 54.362 54.840 -0.323 0.000 0.814 345 L CB 1.826 43.603 42.059 -0.470 0.000 1.257 345 L HN 0.696 nan 8.230 nan 0.000 0.424 346 G N 5.982 114.600 108.800 -0.302 0.000 2.329 346 G HA2 0.584 4.554 3.960 0.016 0.000 0.309 346 G HA3 0.584 4.554 3.960 0.016 0.000 0.309 346 G C -0.828 173.875 174.900 -0.328 0.000 1.110 346 G CA -0.299 44.644 45.100 -0.262 0.000 0.923 346 G HN 0.559 nan 8.290 nan 0.000 0.430 347 I N 2.310 122.672 120.570 -0.347 0.000 2.447 347 I HA 0.481 4.661 4.170 0.016 0.000 0.287 347 I C 0.568 176.491 176.117 -0.323 0.000 1.023 347 I CA -0.790 60.247 61.300 -0.438 0.000 1.083 347 I CB 2.380 39.989 38.000 -0.652 0.000 1.245 347 I HN 0.495 nan 8.210 nan 0.000 0.434 348 G N 4.966 113.554 108.800 -0.355 0.000 2.388 348 G HA2 0.647 4.617 3.960 0.016 0.000 0.330 348 G HA3 0.647 4.617 3.960 0.016 0.000 0.330 348 G C -1.590 172.927 174.900 -0.638 0.000 1.142 348 G CA -0.316 44.622 45.100 -0.269 0.000 0.908 348 G HN 0.369 nan 8.290 nan 0.000 0.473 349 Y N 1.165 121.043 120.300 -0.703 0.000 2.328 349 Y HA 0.353 4.913 4.550 0.017 0.000 0.336 349 Y C 0.287 175.804 175.900 -0.637 0.000 0.960 349 Y CA -1.036 56.590 58.100 -0.790 0.000 1.134 349 Y CB 1.958 39.875 38.460 -0.905 0.000 1.166 349 Y HN 0.501 nan 8.280 nan 0.000 0.464 350 L N 4.337 125.222 121.223 -0.562 0.000 2.499 350 L HA 0.021 4.370 4.340 0.016 0.000 0.273 350 L C -0.535 176.477 176.870 0.236 0.000 1.195 350 L CA 0.468 55.212 54.840 -0.161 0.000 0.882 350 L CB -0.079 41.828 42.059 -0.252 0.000 1.133 350 L HN 0.652 nan 8.230 nan 0.000 0.483 351 Y N 4.291 124.764 120.300 0.288 0.000 3.248 351 Y HA 0.366 4.926 4.550 0.016 0.000 0.373 351 Y C -0.279 175.800 175.900 0.298 0.000 1.239 351 Y CA -1.099 57.212 58.100 0.352 0.000 1.021 351 Y CB -0.149 38.647 38.460 0.561 0.000 1.195 351 Y HN 0.482 nan 8.280 nan 0.000 0.890 352 Y N 0.722 121.259 120.300 0.394 0.000 2.300 352 Y HA 0.380 4.940 4.550 0.016 0.000 0.328 352 Y C -0.732 175.284 175.900 0.193 0.000 1.270 352 Y CA 0.050 58.297 58.100 0.245 0.000 1.352 352 Y CB 0.361 38.789 38.460 -0.053 0.000 1.286 352 Y HN 0.272 nan 8.280 nan 0.000 0.536 353 Y N -1.333 119.146 120.300 0.299 0.000 2.604 353 Y HA 0.857 5.417 4.550 0.017 0.000 0.331 353 Y C -1.589 174.432 175.900 0.202 0.000 1.158 353 Y CA -1.747 56.368 58.100 0.026 0.000 1.056 353 Y CB 0.820 39.318 38.460 0.063 0.000 1.330 353 Y HN 0.701 nan 8.280 nan 0.000 0.457 354 A N 1.419 124.365 122.820 0.210 0.000 2.498 354 A HA 0.886 5.216 4.320 0.016 0.000 0.298 354 A C -1.035 176.511 177.584 -0.064 0.000 1.075 354 A CA -0.427 51.544 52.037 -0.110 0.000 0.714 354 A CB 1.978 21.209 19.000 0.385 0.000 1.299 354 A HN 1.204 nan 8.150 nan 0.000 0.407 355 T N -0.439 114.009 114.554 -0.177 0.000 3.012 355 T HA 0.449 4.809 4.350 0.016 0.000 0.330 355 T C -0.801 174.061 174.700 0.269 0.000 1.321 355 T CA 0.207 62.355 62.100 0.081 0.000 1.067 355 T CB 1.333 70.279 68.868 0.130 0.000 1.235 355 T HN 0.802 nan 8.240 nan 0.000 0.479 356 D N 2.466 122.958 120.400 0.154 0.000 2.339 356 D HA 0.227 4.876 4.640 0.016 0.000 0.217 356 D C 1.789 178.284 176.300 0.325 0.000 1.050 356 D CA 0.538 54.614 54.000 0.127 0.000 0.856 356 D CB -0.169 40.481 40.800 -0.250 0.000 0.922 356 D HN 0.559 nan 8.370 nan 0.000 0.518 357 A N 1.300 124.286 122.820 0.276 0.000 2.272 357 A HA -0.110 4.219 4.320 0.016 0.000 0.213 357 A C 1.195 178.968 177.584 0.316 0.000 1.183 357 A CA 1.474 53.660 52.037 0.249 0.000 0.719 357 A CB -0.367 18.753 19.000 0.200 0.000 0.771 357 A HN 0.462 nan 8.150 nan 0.000 0.484 358 D N -3.269 117.365 120.400 0.389 0.000 2.651 358 D HA 0.097 4.747 4.640 0.016 0.000 0.280 358 D C 0.547 177.064 176.300 0.362 0.000 1.496 358 D CA -0.392 53.831 54.000 0.373 0.000 0.792 358 D CB -0.923 39.966 40.800 0.148 0.000 1.144 358 D HN 0.301 nan 8.370 nan 0.000 0.470 359 F N 1.437 121.497 119.950 0.184 0.000 2.206 359 F HA 0.047 4.584 4.527 0.016 0.000 0.298 359 F C 1.833 177.677 175.800 0.075 0.000 1.090 359 F CA 0.840 58.904 58.000 0.105 0.000 1.323 359 F CB 0.131 39.171 39.000 0.065 0.000 1.028 359 F HN -0.107 nan 8.300 nan 0.000 0.492 360 Q N 0.165 120.090 119.800 0.208 0.000 2.380 360 Q HA 0.136 4.486 4.340 0.016 0.000 0.254 360 Q C -1.171 174.582 176.000 -0.413 0.000 0.927 360 Q CA 0.213 55.963 55.803 -0.089 0.000 0.950 360 Q CB -0.300 28.329 28.738 -0.183 0.000 1.206 360 Q HN 0.270 nan 8.270 nan 0.000 0.414 361 F N -1.729 118.228 119.950 0.012 0.000 2.726 361 F HA 0.379 4.916 4.527 0.016 0.000 0.324 361 F C 0.740 176.510 175.800 -0.050 0.000 1.140 361 F CA -1.021 56.968 58.000 -0.019 0.000 0.964 361 F CB 1.320 40.302 39.000 -0.030 0.000 1.399 361 F HN -0.280 nan 8.300 nan 0.000 0.491 362 K N -0.481 120.033 120.400 0.191 0.000 2.274 362 K HA 0.173 4.503 4.320 0.016 0.000 0.219 362 K C -0.453 176.155 176.600 0.013 0.000 1.058 362 K CA 0.379 56.704 56.287 0.064 0.000 0.920 362 K CB -0.109 32.424 32.500 0.055 0.000 1.124 362 K HN 0.444 nan 8.250 nan 0.000 0.464 363 D N 2.151 122.567 120.400 0.026 0.000 2.351 363 D HA 0.034 4.684 4.640 0.016 0.000 0.251 363 D C 1.072 177.272 176.300 -0.168 0.000 1.137 363 D CA 0.186 54.164 54.000 -0.037 0.000 0.879 363 D CB 1.721 42.538 40.800 0.027 0.000 1.181 363 D HN 0.078 nan 8.370 nan 0.000 0.448 364 R N 2.652 122.930 120.500 -0.371 0.000 2.090 364 R HA -0.086 4.264 4.340 0.016 0.000 0.228 364 R C 0.858 176.786 176.300 -0.619 0.000 1.110 364 R CA 1.045 56.770 56.100 -0.624 0.000 0.973 364 R CB 0.051 29.757 30.300 -0.989 0.000 0.869 364 R HN 0.355 nan 8.270 nan 0.000 0.440 365 F N 0.957 120.856 119.950 -0.084 0.000 2.713 365 F HA 0.192 4.728 4.527 0.016 0.000 0.294 365 F C -0.041 175.714 175.800 -0.074 0.000 1.152 365 F CA -0.820 57.138 58.000 -0.070 0.000 1.385 365 F CB -0.024 38.947 39.000 -0.048 0.000 0.981 365 F HN -0.098 nan 8.300 nan 0.000 0.514 366 D N 1.924 122.304 120.400 -0.033 0.000 2.317 366 D HA 0.118 4.768 4.640 0.016 0.000 0.252 366 D C -1.538 174.705 176.300 -0.095 0.000 1.174 366 D CA -2.489 51.477 54.000 -0.056 0.000 0.866 366 D CB 1.434 42.172 40.800 -0.104 0.000 1.127 366 D HN -0.088 nan 8.370 nan 0.000 0.467 367 P HA -0.252 nan 4.420 nan 0.000 0.222 367 P C 0.579 177.839 177.300 -0.067 0.000 1.154 367 P CA 2.112 65.195 63.100 -0.028 0.000 0.874 367 P CB 0.189 31.889 31.700 0.001 0.000 0.787 368 K N -1.121 119.214 120.400 -0.108 0.000 2.067 368 K HA 0.121 4.450 4.320 0.016 0.000 0.203 368 K C 2.275 178.636 176.600 -0.398 0.000 1.048 368 K CA 1.206 57.410 56.287 -0.139 0.000 0.954 368 K CB -0.859 31.652 32.500 0.019 0.000 0.737 368 K HN -0.020 nan 8.250 nan 0.000 0.444 369 A N 1.490 123.829 122.820 -0.801 0.000 1.933 369 A HA -0.147 4.183 4.320 0.016 0.000 0.218 369 A C 2.212 179.547 177.584 -0.415 0.000 1.175 369 A CA 2.059 53.457 52.037 -1.065 0.000 0.628 369 A CB -1.141 17.212 19.000 -1.078 0.000 0.814 369 A HN 0.302 nan 8.150 nan 0.000 0.444 370 T N -0.456 113.948 114.554 -0.250 0.000 2.777 370 T HA -0.115 4.245 4.350 0.016 0.000 0.266 370 T C 1.985 176.656 174.700 -0.048 0.000 1.040 370 T CA 1.499 63.540 62.100 -0.099 0.000 1.141 370 T CB -0.157 68.691 68.868 -0.034 0.000 0.868 370 T HN 0.578 nan 8.240 nan 0.000 0.444 371 K N 1.130 121.493 120.400 -0.062 0.000 2.057 371 K HA -0.056 4.274 4.320 0.016 0.000 0.207 371 K C 2.495 179.099 176.600 0.007 0.000 1.049 371 K CA 1.333 57.610 56.287 -0.015 0.000 0.931 371 K CB -0.311 32.182 32.500 -0.012 0.000 0.714 371 K HN 0.289 nan 8.250 nan 0.000 0.440 372 A N 1.464 124.275 122.820 -0.016 0.000 1.930 372 A HA -0.104 4.225 4.320 0.016 0.000 0.217 372 A C 2.125 179.756 177.584 0.078 0.000 1.175 372 A CA 0.936 53.002 52.037 0.049 0.000 0.627 372 A CB -0.497 18.560 19.000 0.095 0.000 0.815 372 A HN 0.383 nan 8.150 nan 0.000 0.443 373 L N -0.705 120.553 121.223 0.060 0.000 2.056 373 L HA -0.178 4.172 4.340 0.016 0.000 0.207 373 L C 2.629 179.589 176.870 0.150 0.000 1.078 373 L CA 2.029 56.945 54.840 0.126 0.000 0.749 373 L CB -0.326 41.804 42.059 0.118 0.000 0.901 373 L HN 0.512 nan 8.230 nan 0.000 0.433 374 K N -0.466 120.003 120.400 0.116 0.000 2.009 374 K HA -0.217 4.112 4.320 0.016 0.000 0.210 374 K C 1.948 178.619 176.600 0.118 0.000 1.049 374 K CA 2.215 58.581 56.287 0.132 0.000 0.929 374 K CB -0.132 32.423 32.500 0.091 0.000 0.714 374 K HN 0.458 nan 8.250 nan 0.000 0.440 375 T N -1.379 113.225 114.554 0.084 0.000 2.915 375 T HA -0.118 4.241 4.350 0.016 0.000 0.269 375 T C 1.950 176.688 174.700 0.064 0.000 1.071 375 T CA 1.052 63.188 62.100 0.060 0.000 1.132 375 T CB -0.156 68.739 68.868 0.046 0.000 0.878 375 T HN 0.192 nan 8.240 nan 0.000 0.479 376 R N 0.967 121.521 120.500 0.091 0.000 2.057 376 R HA 0.257 4.606 4.340 0.016 0.000 0.229 376 R C 2.496 178.850 176.300 0.091 0.000 1.136 376 R CA 1.022 57.181 56.100 0.097 0.000 0.952 376 R CB -0.830 29.546 30.300 0.126 0.000 0.848 376 R HN 0.414 nan 8.270 nan 0.000 0.430 377 L N -0.334 120.959 121.223 0.117 0.000 2.042 377 L HA -0.296 4.054 4.340 0.016 0.000 0.210 377 L C 2.541 179.358 176.870 -0.087 0.000 1.076 377 L CA 1.430 56.301 54.840 0.051 0.000 0.749 377 L CB -0.610 41.585 42.059 0.226 0.000 0.893 377 L HN 0.388 nan 8.230 nan 0.000 0.432 378 C N 0.132 119.449 119.300 0.029 0.000 2.388 378 C HA -0.206 4.264 4.460 0.016 0.000 0.277 378 C C 2.671 177.659 174.990 -0.003 0.000 1.210 378 C CA 0.998 60.028 59.018 0.020 0.000 1.743 378 C CB -0.856 26.911 27.740 0.045 0.000 2.047 378 C HN 0.523 nan 8.230 nan 0.000 0.458 379 E N 0.240 120.445 120.200 0.009 0.000 2.070 379 E HA -0.246 4.114 4.350 0.016 0.000 0.197 379 E C 2.017 178.662 176.600 0.075 0.000 1.004 379 E CA 1.398 57.822 56.400 0.041 0.000 0.805 379 E CB -0.269 29.455 29.700 0.040 0.000 0.744 379 E HN 0.619 nan 8.360 nan 0.000 0.451 380 L N 0.040 121.291 121.223 0.047 0.000 1.988 380 L HA -0.205 4.145 4.340 0.016 0.000 0.207 380 L C 2.418 179.171 176.870 -0.195 0.000 1.071 380 L CA 0.878 55.789 54.840 0.118 0.000 0.744 380 L CB -0.307 41.869 42.059 0.195 0.000 0.893 380 L HN 0.108 nan 8.230 nan 0.000 0.433 381 I N -1.420 118.895 120.570 -0.426 0.000 2.315 381 I HA -0.298 3.881 4.170 0.016 0.000 0.248 381 I C 2.343 178.216 176.117 -0.407 0.000 1.117 381 I CA 1.200 62.111 61.300 -0.648 0.000 1.404 381 I CB -0.537 36.813 38.000 -1.083 0.000 1.071 381 I HN 0.139 nan 8.210 nan 0.000 0.419 382 Y N 1.762 121.873 120.300 -0.315 0.000 2.114 382 Y HA -0.364 4.195 4.550 0.015 0.000 0.282 382 Y C 2.210 177.937 175.900 -0.288 0.000 1.165 382 Y CA 2.076 60.040 58.100 -0.227 0.000 1.148 382 Y CB -0.430 37.950 38.460 -0.133 0.000 0.972 382 Y HN 0.207 nan 8.280 nan 0.000 0.504 383 D N -0.286 119.989 120.400 -0.208 0.000 2.178 383 D HA -0.132 4.518 4.640 0.016 0.000 0.201 383 D C 2.251 178.280 176.300 -0.451 0.000 0.980 383 D CA 1.263 55.106 54.000 -0.262 0.000 0.842 383 D CB -0.535 40.253 40.800 -0.021 0.000 0.948 383 D HN 0.483 nan 8.370 nan 0.000 0.472 384 A N -0.023 122.386 122.820 -0.685 0.000 1.933 384 A HA -0.204 4.125 4.320 0.016 0.000 0.218 384 A C 2.440 179.363 177.584 -1.101 0.000 1.175 384 A CA 1.227 52.733 52.037 -0.886 0.000 0.628 384 A CB -0.902 17.486 19.000 -1.020 0.000 0.814 384 A HN 0.361 nan 8.150 nan 0.000 0.444 385 C N -1.066 117.584 119.300 -1.083 0.000 2.440 385 C HA -0.042 4.428 4.460 0.016 0.000 0.278 385 C C 2.529 177.047 174.990 -0.785 0.000 1.295 385 C CA 0.959 59.310 59.018 -1.111 0.000 1.738 385 C CB -1.325 25.923 27.740 -0.820 0.000 1.987 385 C HN 0.630 nan 8.230 nan 0.000 0.492 386 I N 0.606 120.792 120.570 -0.640 0.000 2.233 386 I HA -0.152 4.028 4.170 0.016 0.000 0.243 386 I C 2.314 178.222 176.117 -0.348 0.000 1.093 386 I CA 1.486 62.516 61.300 -0.449 0.000 1.380 386 I CB -0.463 37.309 38.000 -0.380 0.000 1.067 386 I HN 0.232 nan 8.210 nan 0.000 0.413 387 L N 0.254 121.274 121.223 -0.337 0.000 2.079 387 L HA -0.231 4.119 4.340 0.016 0.000 0.210 387 L C 2.760 179.553 176.870 -0.129 0.000 1.081 387 L CA 1.389 56.134 54.840 -0.158 0.000 0.752 387 L CB -0.853 41.129 42.059 -0.129 0.000 0.896 387 L HN 0.272 nan 8.230 nan 0.000 0.433 388 A N 0.145 122.699 122.820 -0.443 0.000 1.851 388 A HA -0.286 4.043 4.320 0.016 0.000 0.216 388 A C 2.412 179.783 177.584 -0.356 0.000 1.195 388 A CA 2.175 53.875 52.037 -0.561 0.000 0.622 388 A CB -0.556 17.855 19.000 -0.982 0.000 0.831 388 A HN 0.325 nan 8.150 nan 0.000 0.444 389 K N -0.660 119.520 120.400 -0.366 0.000 2.063 389 K HA -0.217 4.113 4.320 0.016 0.000 0.208 389 K C 1.725 178.221 176.600 -0.173 0.000 1.048 389 K CA 1.707 57.836 56.287 -0.263 0.000 0.928 389 K CB -0.234 32.102 32.500 -0.272 0.000 0.713 389 K HN 0.433 nan 8.250 nan 0.000 0.442 390 N N 0.497 119.110 118.700 -0.146 0.000 2.205 390 N HA -0.135 4.615 4.740 0.016 0.000 0.186 390 N C 0.970 176.466 175.510 -0.023 0.000 1.015 390 N CA 1.285 54.294 53.050 -0.068 0.000 0.862 390 N CB -0.186 38.281 38.487 -0.034 0.000 0.986 390 N HN 0.247 nan 8.380 nan 0.000 0.429 391 A N 0.331 123.127 122.820 -0.041 0.000 2.359 391 A HA 0.128 4.458 4.320 0.016 0.000 0.240 391 A C 0.015 177.575 177.584 -0.040 0.000 1.306 391 A CA -0.300 51.737 52.037 0.000 0.000 0.898 391 A CB -0.467 18.478 19.000 -0.092 0.000 0.956 391 A HN 0.220 nan 8.150 nan 0.000 0.497 392 N N -0.240 118.420 118.700 -0.066 0.000 2.725 392 N HA -0.144 4.606 4.740 0.016 0.000 0.251 392 N C -0.394 175.045 175.510 -0.118 0.000 1.031 392 N CA 1.374 54.376 53.050 -0.080 0.000 0.720 392 N CB -1.289 37.173 38.487 -0.043 0.000 0.930 392 N HN 0.667 nan 8.380 nan 0.000 0.543 393 M N -0.470 119.032 119.600 -0.163 0.000 2.423 393 M HA 0.267 4.757 4.480 0.016 0.000 0.335 393 M C 0.769 176.932 176.300 -0.228 0.000 1.177 393 M CA -0.604 54.575 55.300 -0.202 0.000 1.038 393 M CB 1.186 33.653 32.600 -0.221 0.000 1.641 393 M HN -0.164 nan 8.290 nan 0.000 0.455 394 D N 0.572 120.817 120.400 -0.259 0.000 2.380 394 D HA 0.172 4.822 4.640 0.016 0.000 0.212 394 D C -0.007 176.131 176.300 -0.270 0.000 1.021 394 D CA 0.697 54.533 54.000 -0.274 0.000 0.884 394 D CB 1.164 41.765 40.800 -0.333 0.000 1.001 394 D HN 0.301 nan 8.370 nan 0.000 0.506 395 V N 0.295 120.041 119.914 -0.280 0.000 2.971 395 V HA 0.492 4.622 4.120 0.016 0.000 0.309 395 V C -2.035 173.936 176.094 -0.205 0.000 1.130 395 V CA -0.909 61.242 62.300 -0.247 0.000 0.964 395 V CB 2.872 34.531 31.823 -0.274 0.000 1.029 395 V HN -0.126 nan 8.190 nan 0.000 0.427 396 F N 4.614 124.350 119.950 -0.356 0.000 2.493 396 F HA 0.596 5.132 4.527 0.015 0.000 0.329 396 F C 0.015 175.722 175.800 -0.156 0.000 1.126 396 F CA -0.578 57.220 58.000 -0.337 0.000 0.937 396 F CB 1.778 40.569 39.000 -0.348 0.000 1.146 396 F HN 0.573 nan 8.300 nan 0.000 0.442 397 N N 3.950 122.273 118.700 -0.627 0.000 2.444 397 N HA 0.677 5.426 4.740 0.016 0.000 0.262 397 N C -1.081 174.266 175.510 -0.271 0.000 0.974 397 N CA -0.445 52.380 53.050 -0.375 0.000 0.933 397 N CB 1.371 39.497 38.487 -0.602 0.000 1.137 397 N HN 0.643 nan 8.380 nan 0.000 0.498 398 A N 2.060 124.853 122.820 -0.045 0.000 2.322 398 A HA 0.572 4.902 4.320 0.016 0.000 0.327 398 A C 0.365 177.901 177.584 -0.080 0.000 1.134 398 A CA -0.533 51.427 52.037 -0.128 0.000 0.831 398 A CB 0.799 19.567 19.000 -0.387 0.000 1.288 398 A HN 0.723 nan 8.150 nan 0.000 0.472 399 L N -0.117 121.052 121.223 -0.090 0.000 2.500 399 L HA 0.137 4.486 4.340 0.016 0.000 0.219 399 L C 1.682 178.465 176.870 -0.146 0.000 1.057 399 L CA 1.389 56.159 54.840 -0.117 0.000 0.854 399 L CB 0.357 42.394 42.059 -0.038 0.000 1.078 399 L HN 1.260 nan 8.230 nan 0.000 0.480 400 T N -5.148 109.315 114.554 -0.152 0.000 7.177 400 T HA -0.219 4.140 4.350 0.016 0.000 0.291 400 T C 0.616 175.256 174.700 -0.100 0.000 2.134 400 T CA 0.560 62.574 62.100 -0.142 0.000 3.572 400 T CB -2.271 66.534 68.868 -0.105 0.000 1.288 400 T HN 0.354 nan 8.240 nan 0.000 0.869 401 S N 2.520 118.174 115.700 -0.076 0.000 2.568 401 S HA 0.561 5.041 4.470 0.016 0.000 0.282 401 S C 0.500 175.029 174.600 -0.118 0.000 1.338 401 S CA 0.475 58.607 58.200 -0.113 0.000 1.045 401 S CB 0.837 63.983 63.200 -0.091 0.000 0.873 401 S HN 1.229 nan 8.310 nan 0.000 0.516 402 Q N 0.040 119.651 119.800 -0.315 0.000 0.606 402 Q HA -0.156 4.194 4.340 0.016 0.000 0.288 402 Q C -0.768 175.311 176.000 0.132 0.000 1.080 402 Q CA 0.828 56.400 55.803 -0.384 0.000 0.416 402 Q CB -1.144 27.558 28.738 -0.061 0.000 5.310 402 Q HN 0.876 nan 8.270 nan 0.000 0.337 403 D N 0.459 121.142 120.400 0.471 0.000 2.346 403 D HA 0.013 4.662 4.640 0.016 0.000 0.248 403 D C 0.632 177.077 176.300 0.243 0.000 1.173 403 D CA 0.266 54.514 54.000 0.414 0.000 0.878 403 D CB -0.465 40.658 40.800 0.538 0.000 0.919 403 D HN 0.278 nan 8.370 nan 0.000 0.513 404 N N 0.207 118.945 118.700 0.063 0.000 2.166 404 N HA -0.136 4.614 4.740 0.016 0.000 0.186 404 N C 1.704 176.667 175.510 -0.910 0.000 1.019 404 N CA 0.854 53.562 53.050 -0.571 0.000 0.856 404 N CB 0.015 38.297 38.487 -0.341 0.000 0.993 404 N HN 0.038 nan 8.380 nan 0.000 0.426 405 T N 0.818 115.135 114.554 -0.394 0.000 3.219 405 T HA 0.036 4.396 4.350 0.016 0.000 0.264 405 T C 1.597 176.164 174.700 -0.222 0.000 1.178 405 T CA 0.274 62.201 62.100 -0.289 0.000 1.057 405 T CB -0.203 68.587 68.868 -0.130 0.000 0.919 405 T HN 0.158 nan 8.240 nan 0.000 0.545 406 L N -0.390 120.684 121.223 -0.247 0.000 2.298 406 L HA 0.225 4.574 4.340 0.016 0.000 0.209 406 L C 1.812 178.675 176.870 -0.012 0.000 1.084 406 L CA 0.648 55.455 54.840 -0.054 0.000 0.816 406 L CB -0.113 42.006 42.059 0.101 0.000 0.967 406 L HN 0.465 nan 8.230 nan 0.000 0.460 407 F N -3.145 116.798 119.950 -0.012 0.000 2.694 407 F HA 0.272 4.808 4.527 0.015 0.000 0.292 407 F C 1.738 177.520 175.800 -0.031 0.000 1.121 407 F CA -0.353 57.634 58.000 -0.021 0.000 1.352 407 F CB -0.847 38.127 39.000 -0.043 0.000 1.107 407 F HN -0.224 nan 8.300 nan 0.000 0.597 408 L N 1.332 122.354 121.223 -0.335 0.000 1.951 408 L HA -0.274 4.076 4.340 0.016 0.000 0.222 408 L C 2.326 179.277 176.870 0.135 0.000 1.078 408 L CA 2.120 56.847 54.840 -0.188 0.000 0.778 408 L CB -0.884 40.981 42.059 -0.324 0.000 0.893 408 L HN 0.167 nan 8.230 nan 0.000 0.436 409 D N -0.180 120.253 120.400 0.055 0.000 2.092 409 D HA -0.186 4.464 4.640 0.016 0.000 0.193 409 D C 1.149 177.517 176.300 0.114 0.000 0.994 409 D CA 1.414 55.465 54.000 0.085 0.000 0.828 409 D CB -0.309 40.513 40.800 0.037 0.000 0.963 409 D HN 0.352 nan 8.370 nan 0.000 0.450 410 D N 0.070 120.536 120.400 0.109 0.000 2.652 410 D HA 0.103 4.753 4.640 0.016 0.000 0.247 410 D C 0.713 177.103 176.300 0.150 0.000 1.232 410 D CA 0.169 54.231 54.000 0.102 0.000 0.863 410 D CB 0.030 40.875 40.800 0.074 0.000 1.023 410 D HN 0.240 nan 8.370 nan 0.000 0.474 411 L N -0.670 120.689 121.223 0.227 0.000 3.695 411 L HA 0.098 4.448 4.340 0.016 0.000 0.349 411 L C 0.023 177.020 176.870 0.212 0.000 1.304 411 L CA -0.184 54.832 54.840 0.294 0.000 1.078 411 L CB 0.543 42.906 42.059 0.505 0.000 1.440 411 L HN -0.159 nan 8.230 nan 0.000 0.620 412 K N 0.073 120.555 120.400 0.138 0.000 3.162 412 K HA -0.195 4.135 4.320 0.016 0.000 0.268 412 K C -0.246 176.345 176.600 -0.015 0.000 1.062 412 K CA 0.574 56.882 56.287 0.036 0.000 0.769 412 K CB -1.605 30.874 32.500 -0.035 0.000 1.274 412 K HN 0.126 nan 8.250 nan 0.000 0.478 413 F N 1.128 121.105 119.950 0.046 0.000 2.611 413 F HA 0.241 4.779 4.527 0.018 0.000 0.321 413 F C 1.542 177.352 175.800 0.018 0.000 1.208 413 F CA -0.370 57.656 58.000 0.044 0.000 1.249 413 F CB 0.569 39.603 39.000 0.057 0.000 1.514 413 F HN 0.222 nan 8.300 nan 0.000 0.561 414 G N 2.469 111.347 108.800 0.130 0.000 2.568 414 G HA2 0.115 4.085 3.960 0.016 0.000 0.231 414 G HA3 0.115 4.085 3.960 0.016 0.000 0.231 414 G C -2.518 172.438 174.900 0.093 0.000 1.261 414 G CA -0.821 44.339 45.100 0.100 0.000 0.855 414 G HN 0.175 nan 8.290 nan 0.000 0.576 415 P HA 0.278 nan 4.420 nan 0.000 0.269 415 P C 0.467 177.770 177.300 0.006 0.000 1.215 415 P CA 0.081 63.183 63.100 0.003 0.000 0.780 415 P CB 0.963 32.665 31.700 0.003 0.000 0.898 416 G N 0.574 109.316 108.800 -0.097 0.000 2.454 416 G HA2 0.329 4.299 3.960 0.016 0.000 0.329 416 G HA3 0.329 4.299 3.960 0.016 0.000 0.329 416 G C 0.386 175.236 174.900 -0.083 0.000 1.177 416 G CA -0.523 44.537 45.100 -0.066 0.000 0.951 416 G HN 0.471 nan 8.290 nan 0.000 0.485 417 D N 0.624 121.024 120.400 0.001 0.000 2.103 417 D HA -0.002 4.648 4.640 0.016 0.000 0.199 417 D C 1.472 177.731 176.300 -0.067 0.000 0.978 417 D CA 0.646 54.636 54.000 -0.017 0.000 0.829 417 D CB -0.948 39.881 40.800 0.049 0.000 0.981 417 D HN 0.555 nan 8.370 nan 0.000 0.464 418 G N -0.252 108.569 108.800 0.035 0.000 2.414 418 G HA2 0.297 4.267 3.960 0.016 0.000 0.236 418 G HA3 0.297 4.267 3.960 0.016 0.000 0.236 418 G C -0.843 174.105 174.900 0.080 0.000 1.293 418 G CA -0.249 44.957 45.100 0.176 0.000 0.869 418 G HN 0.134 nan 8.290 nan 0.000 0.556 419 F N 0.394 120.502 119.950 0.264 0.000 2.538 419 F HA 0.555 5.092 4.527 0.017 0.000 0.325 419 F C 0.127 175.994 175.800 0.112 0.000 1.066 419 F CA -1.018 57.063 58.000 0.134 0.000 0.946 419 F CB 2.227 41.278 39.000 0.084 0.000 1.199 419 F HN 0.169 nan 8.300 nan 0.000 0.473 420 L N 2.703 124.012 121.223 0.144 0.000 2.385 420 L HA 0.511 4.860 4.340 0.016 0.000 0.273 420 L C -1.571 175.250 176.870 -0.082 0.000 0.990 420 L CA -0.422 54.400 54.840 -0.031 0.000 0.821 420 L CB 1.675 43.559 42.059 -0.293 0.000 1.279 420 L HN 0.738 nan 8.230 nan 0.000 0.412 421 N N 4.243 122.828 118.700 -0.192 0.000 2.372 421 N HA 0.497 5.247 4.740 0.016 0.000 0.285 421 N C -1.435 173.665 175.510 -0.683 0.000 1.008 421 N CA -0.385 52.449 53.050 -0.359 0.000 0.880 421 N CB 1.703 39.975 38.487 -0.359 0.000 1.239 421 N HN 0.289 nan 8.380 nan 0.000 0.484 422 F N 2.566 122.189 119.950 -0.545 0.000 2.405 422 F HA 0.384 4.921 4.527 0.016 0.000 0.355 422 F C -0.441 174.942 175.800 -0.696 0.000 1.121 422 F CA -0.407 57.315 58.000 -0.463 0.000 1.112 422 F CB 0.435 39.293 39.000 -0.236 0.000 1.126 422 F HN 0.355 nan 8.300 nan 0.000 0.481 423 Y N 3.237 123.342 120.300 -0.325 0.000 2.446 423 Y HA 0.645 5.205 4.550 0.016 0.000 0.345 423 Y C -0.584 175.066 175.900 -0.417 0.000 0.984 423 Y CA -1.128 56.659 58.100 -0.521 0.000 1.058 423 Y CB 1.540 39.377 38.460 -1.038 0.000 1.220 423 Y HN 0.310 nan 8.280 nan 0.000 0.455 424 L N 3.809 125.066 121.223 0.055 0.000 2.298 424 L HA 0.362 4.712 4.340 0.016 0.000 0.284 424 L C -0.785 176.330 176.870 0.409 0.000 1.013 424 L CA -0.618 54.355 54.840 0.223 0.000 0.824 424 L CB 1.001 43.161 42.059 0.168 0.000 1.221 424 L HN 0.562 nan 8.230 nan 0.000 0.418 425 F N 4.832 125.056 119.950 0.457 0.000 2.504 425 F HA 0.105 4.642 4.527 0.016 0.000 0.369 425 F C 1.388 177.410 175.800 0.371 0.000 1.082 425 F CA 0.214 58.486 58.000 0.453 0.000 1.216 425 F CB 0.161 39.406 39.000 0.409 0.000 1.108 425 F HN 0.699 nan 8.300 nan 0.000 0.554 426 N N 4.956 123.469 118.700 -0.311 0.000 2.725 426 N HA -0.314 4.436 4.740 0.016 0.000 0.251 426 N C -1.742 173.907 175.510 0.233 0.000 1.031 426 N CA 0.549 53.513 53.050 -0.143 0.000 0.720 426 N CB -0.903 37.499 38.487 -0.142 0.000 0.930 426 N HN 0.723 nan 8.380 nan 0.000 0.543 427 Y N -0.508 119.821 120.300 0.048 0.000 2.521 427 Y HA 0.400 4.960 4.550 0.016 0.000 0.332 427 Y C -0.606 175.300 175.900 0.010 0.000 1.121 427 Y CA -0.855 57.271 58.100 0.044 0.000 1.037 427 Y CB 1.182 39.679 38.460 0.062 0.000 1.330 427 Y HN -0.001 nan 8.280 nan 0.000 0.452 428 R N 2.909 123.374 120.500 -0.058 0.000 2.346 428 R HA 0.880 5.230 4.340 0.016 0.000 0.311 428 R C -1.210 175.187 176.300 0.162 0.000 0.983 428 R CA -0.792 55.315 56.100 0.012 0.000 0.880 428 R CB 1.547 31.788 30.300 -0.098 0.000 1.100 428 R HN 0.606 nan 8.270 nan 0.000 0.453 429 A N 2.733 125.626 122.820 0.122 0.000 2.515 429 A HA 0.423 4.753 4.320 0.016 0.000 0.298 429 A C -0.833 176.778 177.584 0.045 0.000 1.059 429 A CA -0.927 51.177 52.037 0.111 0.000 0.698 429 A CB 1.335 20.401 19.000 0.109 0.000 1.289 429 A HN 0.615 nan 8.150 nan 0.000 0.404 430 K N 1.444 121.864 120.400 0.033 0.000 2.187 430 K HA 0.287 4.617 4.320 0.016 0.000 0.247 430 K C -2.152 174.449 176.600 0.002 0.000 1.019 430 K CA -1.314 54.981 56.287 0.013 0.000 0.893 430 K CB 0.244 32.750 32.500 0.011 0.000 1.025 430 K HN 0.474 nan 8.250 nan 0.000 0.500 431 P HA 0.011 nan 4.420 nan 0.000 0.266 431 P C -0.468 176.821 177.300 -0.017 0.000 1.419 431 P CA 0.154 63.247 63.100 -0.011 0.000 1.112 431 P CB -0.174 31.520 31.700 -0.009 0.000 1.438 432 I N 3.657 124.211 120.570 -0.027 0.000 2.587 432 I HA 0.006 4.185 4.170 0.016 0.000 0.284 432 I C 1.469 177.560 176.117 -0.044 0.000 1.134 432 I CA 0.417 61.694 61.300 -0.039 0.000 1.410 432 I CB -0.083 37.875 38.000 -0.071 0.000 1.392 432 I HN 0.251 nan 8.210 nan 0.000 0.545 433 T N 2.256 116.791 114.554 -0.030 0.000 2.919 433 T HA 0.355 4.715 4.350 0.016 0.000 0.302 433 T C 1.020 175.694 174.700 -0.043 0.000 1.031 433 T CA -0.416 61.668 62.100 -0.026 0.000 1.127 433 T CB 1.544 70.405 68.868 -0.013 0.000 0.952 433 T HN 0.809 nan 8.240 nan 0.000 0.540 434 G N -0.413 108.367 108.800 -0.032 0.000 3.192 434 G HA2 0.494 4.464 3.960 0.016 0.000 0.239 434 G HA3 0.494 4.464 3.960 0.016 0.000 0.239 434 G C 0.988 175.874 174.900 -0.024 0.000 1.084 434 G CA -0.124 44.952 45.100 -0.040 0.000 0.784 434 G HN 1.702 nan 8.290 nan 0.000 0.540 435 G N -0.272 108.520 108.800 -0.013 0.000 2.134 435 G HA2 -0.196 3.774 3.960 0.016 0.000 0.209 435 G HA3 -0.196 3.774 3.960 0.016 0.000 0.209 435 G C 0.073 174.971 174.900 -0.004 0.000 0.993 435 G CA 0.168 45.260 45.100 -0.014 0.000 0.669 435 G HN 0.525 nan 8.290 nan 0.000 0.519 436 L N -0.810 120.422 121.223 0.014 0.000 2.301 436 L HA 0.626 4.976 4.340 0.016 0.000 0.264 436 L C 0.505 177.388 176.870 0.021 0.000 1.016 436 L CA -1.334 53.527 54.840 0.034 0.000 0.821 436 L CB 1.529 43.637 42.059 0.082 0.000 1.346 436 L HN 0.125 nan 8.230 nan 0.000 0.429 437 N N -0.019 118.697 118.700 0.026 0.000 2.643 437 N HA 0.377 5.126 4.740 0.016 0.000 0.305 437 N C -1.922 173.598 175.510 0.016 0.000 1.283 437 N CA -1.100 51.958 53.050 0.013 0.000 0.946 437 N CB 0.463 38.957 38.487 0.012 0.000 1.149 437 N HN 0.417 nan 8.380 nan 0.000 0.600 438 P HA -0.029 nan 4.420 nan 0.000 0.229 438 P C -0.770 176.539 177.300 0.014 0.000 1.160 438 P CA 1.129 64.232 63.100 0.005 0.000 0.777 438 P CB 0.042 31.742 31.700 -0.000 0.000 0.814 439 D N -1.525 118.890 120.400 0.026 0.000 2.980 439 D HA 0.092 4.742 4.640 0.016 0.000 0.333 439 D C 0.051 176.389 176.300 0.064 0.000 1.356 439 D CA -0.785 53.238 54.000 0.038 0.000 0.847 439 D CB -0.656 40.162 40.800 0.029 0.000 1.122 439 D HN -0.203 nan 8.370 nan 0.000 0.475 440 N N -0.275 118.480 118.700 0.092 0.000 2.946 440 N HA -0.225 4.525 4.740 0.016 0.000 0.223 440 N C 0.371 175.943 175.510 0.103 0.000 0.850 440 N CA 1.627 54.771 53.050 0.157 0.000 1.057 440 N CB -1.498 37.117 38.487 0.212 0.000 1.020 440 N HN 0.656 nan 8.380 nan 0.000 0.616 441 S N 0.301 116.038 115.700 0.061 0.000 2.626 441 S HA 0.372 4.851 4.470 0.016 0.000 0.257 441 S C 0.345 174.957 174.600 0.019 0.000 1.288 441 S CA -0.616 57.604 58.200 0.034 0.000 0.980 441 S CB 0.905 64.121 63.200 0.026 0.000 0.975 441 S HN 0.193 nan 8.310 nan 0.000 0.577 442 N N 1.653 120.353 118.700 0.000 0.000 2.497 442 N HA 0.211 4.961 4.740 0.016 0.000 0.271 442 N C -1.057 174.445 175.510 -0.013 0.000 1.142 442 N CA -0.128 52.911 53.050 -0.020 0.000 0.965 442 N CB 0.528 38.990 38.487 -0.042 0.000 1.077 442 N HN 0.696 nan 8.380 nan 0.000 0.462 443 D N 1.968 122.360 120.400 -0.015 0.000 2.524 443 D HA 0.110 4.760 4.640 0.016 0.000 0.222 443 D C 1.233 177.532 176.300 -0.002 0.000 1.142 443 D CA -0.542 53.453 54.000 -0.008 0.000 0.973 443 D CB -0.184 40.612 40.800 -0.006 0.000 1.025 443 D HN 0.525 nan 8.370 nan 0.000 0.519 444 I N 0.066 120.635 120.570 -0.001 0.000 2.614 444 I HA -0.010 4.169 4.170 0.016 0.000 0.258 444 I C 1.597 177.739 176.117 0.042 0.000 1.189 444 I CA 0.976 62.283 61.300 0.012 0.000 1.462 444 I CB 0.047 38.051 38.000 0.007 0.000 1.092 444 I HN -0.003 nan 8.210 nan 0.000 0.442 445 K N 0.958 121.375 120.400 0.028 0.000 2.102 445 K HA 0.212 4.542 4.320 0.016 0.000 0.206 445 K C 2.224 178.846 176.600 0.036 0.000 1.031 445 K CA 0.715 57.023 56.287 0.035 0.000 0.962 445 K CB -0.084 32.406 32.500 -0.017 0.000 0.811 445 K HN 0.158 nan 8.250 nan 0.000 0.453 446 R N 0.868 121.331 120.500 -0.061 0.000 2.193 446 R HA 0.103 4.453 4.340 0.016 0.000 0.213 446 R C 0.384 176.731 176.300 0.079 0.000 1.055 446 R CA 0.245 56.253 56.100 -0.152 0.000 0.995 446 R CB -0.081 30.114 30.300 -0.175 0.000 0.893 446 R HN 0.154 nan 8.270 nan 0.000 0.459 447 R N -0.395 120.165 120.500 0.100 0.000 3.819 447 R HA -0.212 4.138 4.340 0.016 0.000 0.488 447 R C -0.183 176.176 176.300 0.098 0.000 0.241 447 R CA 1.207 57.383 56.100 0.126 0.000 1.530 447 R CB -1.207 29.223 30.300 0.217 0.000 1.019 447 R HN 0.252 nan 8.270 nan 0.000 0.557 448 S N -0.473 115.294 115.700 0.111 0.000 2.513 448 S HA 0.397 4.876 4.470 0.016 0.000 0.299 448 S C -0.263 174.392 174.600 0.093 0.000 1.087 448 S CA -0.764 57.459 58.200 0.038 0.000 1.012 448 S CB 1.311 64.475 63.200 -0.061 0.000 1.044 448 S HN 0.468 nan 8.310 nan 0.000 0.485 449 N N 2.723 121.446 118.700 0.039 0.000 2.321 449 N HA 0.200 4.949 4.740 0.016 0.000 0.242 449 N C -0.975 174.479 175.510 -0.092 0.000 1.141 449 N CA 0.121 53.234 53.050 0.106 0.000 0.864 449 N CB 0.835 39.381 38.487 0.098 0.000 1.100 449 N HN 0.343 nan 8.380 nan 0.000 0.510 450 V N 0.277 120.005 119.914 -0.311 0.000 2.333 450 V HA 0.358 4.488 4.120 0.016 0.000 0.274 450 V C 1.412 177.192 176.094 -0.523 0.000 1.028 450 V CA -0.440 61.593 62.300 -0.445 0.000 0.851 450 V CB 1.220 32.657 31.823 -0.644 0.000 1.000 450 V HN 0.222 nan 8.190 nan 0.000 0.456 451 G N 3.815 112.445 108.800 -0.284 0.000 2.545 451 G HA2 0.051 4.021 3.960 0.016 0.000 0.212 451 G HA3 0.051 4.021 3.960 0.016 0.000 0.212 451 G C 0.639 175.672 174.900 0.221 0.000 1.144 451 G CA 0.495 45.544 45.100 -0.086 0.000 0.813 451 G HN 0.723 nan 8.290 nan 0.000 0.531 452 V N 0.893 120.913 119.914 0.176 0.000 2.446 452 V HA 0.461 4.590 4.120 0.016 0.000 0.276 452 V C -0.126 176.137 176.094 0.281 0.000 1.030 452 V CA -1.058 61.455 62.300 0.354 0.000 1.033 452 V CB 0.972 32.976 31.823 0.302 0.000 0.993 452 V HN -0.073 nan 8.190 nan 0.000 0.477 453 V N 7.150 127.186 119.914 0.203 0.000 2.318 453 V HA 0.355 4.484 4.120 0.016 0.000 0.271 453 V C 0.514 176.861 176.094 0.421 0.000 1.030 453 V CA -0.411 62.033 62.300 0.240 0.000 0.844 453 V CB 0.959 32.846 31.823 0.106 0.000 1.015 453 V HN 0.823 nan 8.190 nan 0.000 0.460 454 M N 4.439 124.269 119.600 0.383 0.000 2.163 454 M HA 0.474 4.964 4.480 0.016 0.000 0.305 454 M C 0.019 176.431 176.300 0.187 0.000 1.166 454 M CA 0.002 55.467 55.300 0.275 0.000 1.132 454 M CB 0.996 33.695 32.600 0.164 0.000 1.413 454 M HN 0.386 nan 8.290 nan 0.000 0.478 455 L N 0.000 121.273 121.223 0.084 0.000 2.949 455 L HA 0.000 4.350 4.340 0.016 0.000 0.249 455 L CA 0.000 54.845 54.840 0.009 0.000 0.813 455 L CB 0.000 42.076 42.059 0.028 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502