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 2h2u_1_A DATA FIRST_RESID 17 DATA SEQUENCE YNDTYPLSPP QRTPAGIRYR IAVIADLDTE SRAQEENTWF SYLKKGYLTL DATA SEQUENCE SDSGDKVAVE WDKDHGVLES HLAYKGRGME LSDLIVFNGK LYSVDDRTGV DATA SEQUENCE VYQIEGSKAV PWVILSDGDG TVEKGFKAEW LAVKDERLYV GGLGKEWTTT DATA SEQUENCE TGDVVNENPE WVKVVGYKGS VDHENWVSNY NALRAAAGIQ PPGYLIHESA DATA SEQUENCE CWSDTLQRWF FLPRRASQER YSEKDDERKG ANLLLSASPD FGDIAVSHVG DATA SEQUENCE AVVPTHGFSS FKFIPNTDDQ IIVALKSEED SGRVASYIMA FTLDGRFLLP DATA SEQUENCE ETKIGSVKYE GIEFI 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 17 Y HA 0.000 nan 4.550 nan 0.000 0.201 17 Y C 0.000 175.689 175.900 -0.351 0.000 1.272 17 Y CA 0.000 57.694 58.100 -0.677 0.000 1.940 17 Y CB 0.000 38.040 38.460 -0.700 0.000 1.050 18 N N 3.912 122.003 118.700 -1.016 0.000 2.469 18 N HA 0.236 5.008 4.740 0.053 0.000 0.253 18 N C -0.727 174.294 175.510 -0.814 0.000 0.970 18 N CA -0.126 52.519 53.050 -0.675 0.000 0.940 18 N CB 0.939 39.142 38.487 -0.473 0.000 1.128 18 N HN 0.803 nan 8.380 nan 0.000 0.503 19 D N 1.931 122.090 120.400 -0.401 0.000 2.388 19 D HA 0.063 4.735 4.640 0.053 0.000 0.221 19 D C -0.429 175.837 176.300 -0.057 0.000 1.133 19 D CA 0.106 53.993 54.000 -0.189 0.000 0.831 19 D CB 0.443 41.255 40.800 0.020 0.000 0.962 19 D HN 0.473 nan 8.370 nan 0.000 0.502 20 T N 0.980 115.480 114.554 -0.091 0.000 2.866 20 T HA -0.002 4.380 4.350 0.053 0.000 0.293 20 T C -0.340 174.443 174.700 0.139 0.000 1.005 20 T CA 0.602 62.702 62.100 0.000 0.000 1.162 20 T CB 0.383 69.229 68.868 -0.037 0.000 0.968 20 T HN 0.115 nan 8.240 nan 0.000 0.530 21 Y N 3.246 123.541 120.300 -0.009 0.000 2.318 21 Y HA 0.337 4.919 4.550 0.053 0.000 0.317 21 Y C -2.681 173.240 175.900 0.035 0.000 1.290 21 Y CA -2.130 55.987 58.100 0.028 0.000 1.177 21 Y CB 0.673 39.160 38.460 0.046 0.000 1.307 21 Y HN 0.505 nan 8.280 nan 0.000 0.428 22 P HA 0.302 nan 4.420 nan 0.000 0.272 22 P C 0.789 178.039 177.300 -0.083 0.000 1.254 22 P CA -0.327 62.489 63.100 -0.473 0.000 0.795 22 P CB 0.983 32.507 31.700 -0.294 0.000 1.022 23 L N -1.217 120.006 121.223 0.000 0.000 2.179 23 L HA -0.006 4.366 4.340 0.053 0.000 0.208 23 L C 0.836 177.711 176.870 0.008 0.000 1.096 23 L CA 0.944 55.797 54.840 0.022 0.000 0.779 23 L CB -0.445 41.637 42.059 0.039 0.000 0.922 23 L HN 0.254 nan 8.230 nan 0.000 0.443 24 S N 0.685 116.393 115.700 0.014 0.000 2.554 24 S HA 0.325 4.827 4.470 0.053 0.000 0.278 24 S C -2.248 172.356 174.600 0.007 0.000 1.242 24 S CA -1.126 57.086 58.200 0.021 0.000 1.051 24 S CB 1.057 64.284 63.200 0.047 0.000 0.986 24 S HN -0.005 nan 8.310 nan 0.000 0.502 25 P HA 0.255 nan 4.420 nan 0.000 0.271 25 P C -2.646 174.626 177.300 -0.046 0.000 1.226 25 P CA -1.203 61.882 63.100 -0.025 0.000 0.765 25 P CB -0.593 31.091 31.700 -0.026 0.000 0.835 26 P HA 0.103 nan 4.420 nan 0.000 0.270 26 P C -0.350 176.833 177.300 -0.194 0.000 1.227 26 P CA 0.306 63.267 63.100 -0.232 0.000 0.788 26 P CB 0.336 31.825 31.700 -0.352 0.000 0.926 27 Q N 1.226 120.881 119.800 -0.242 0.000 2.309 27 Q HA 0.280 4.652 4.340 0.053 0.000 0.270 27 Q C -0.290 175.594 176.000 -0.192 0.000 1.023 27 Q CA -0.704 54.996 55.803 -0.172 0.000 0.758 27 Q CB 2.069 30.726 28.738 -0.135 0.000 1.247 27 Q HN 0.397 nan 8.270 nan 0.000 0.455 28 R N 1.184 121.596 120.500 -0.147 0.000 2.401 28 R HA 0.288 4.660 4.340 0.053 0.000 0.299 28 R C -0.112 176.125 176.300 -0.105 0.000 1.064 28 R CA 0.319 56.346 56.100 -0.122 0.000 1.000 28 R CB 0.457 30.703 30.300 -0.090 0.000 0.973 28 R HN 0.635 nan 8.270 nan 0.000 0.438 29 T N 1.270 115.765 114.554 -0.099 0.000 2.922 29 T HA 0.433 4.815 4.350 0.053 0.000 0.281 29 T C -1.707 172.956 174.700 -0.062 0.000 1.005 29 T CA -1.695 60.355 62.100 -0.083 0.000 0.982 29 T CB 1.531 70.346 68.868 -0.087 0.000 1.158 29 T HN 0.530 nan 8.240 nan 0.000 0.566 30 P HA 0.111 nan 4.420 nan 0.000 0.229 30 P C 1.294 178.574 177.300 -0.033 0.000 1.160 30 P CA 0.600 63.677 63.100 -0.039 0.000 0.777 30 P CB -0.272 31.408 31.700 -0.034 0.000 0.814 31 A N -0.585 122.214 122.820 -0.035 0.000 1.970 31 A HA 0.428 4.780 4.320 0.053 0.000 0.216 31 A C 1.426 178.996 177.584 -0.023 0.000 1.170 31 A CA 1.588 53.610 52.037 -0.025 0.000 0.645 31 A CB -0.727 18.259 19.000 -0.023 0.000 0.816 31 A HN 0.382 nan 8.150 nan 0.000 0.447 32 G N -1.638 107.140 108.800 -0.037 0.000 2.566 32 G HA2 0.381 4.373 3.960 0.053 0.000 0.138 32 G HA3 0.381 4.373 3.960 0.053 0.000 0.138 32 G C -1.626 173.230 174.900 -0.074 0.000 1.133 32 G CA -0.183 44.894 45.100 -0.037 0.000 1.037 32 G HN 0.317 nan 8.290 nan 0.000 0.491 33 I N 0.863 121.383 120.570 -0.085 0.000 2.433 33 I HA 0.685 4.887 4.170 0.053 0.000 0.292 33 I C 0.200 176.159 176.117 -0.264 0.000 1.001 33 I CA -0.737 60.427 61.300 -0.226 0.000 1.119 33 I CB 1.968 39.775 38.000 -0.323 0.000 1.289 33 I HN 0.637 nan 8.210 nan 0.000 0.438 34 R N 5.150 125.453 120.500 -0.329 0.000 2.294 34 R HA 0.563 4.935 4.340 0.053 0.000 0.319 34 R C -1.855 174.281 176.300 -0.273 0.000 0.984 34 R CA -0.342 55.648 56.100 -0.183 0.000 0.861 34 R CB 0.730 30.952 30.300 -0.130 0.000 1.104 34 R HN 0.522 nan 8.270 nan 0.000 0.451 35 Y N 2.623 123.014 120.300 0.152 0.000 2.364 35 Y HA 0.373 4.955 4.550 0.053 0.000 0.340 35 Y C 0.096 176.115 175.900 0.198 0.000 0.975 35 Y CA -1.041 57.165 58.100 0.177 0.000 1.089 35 Y CB 1.462 40.058 38.460 0.228 0.000 1.192 35 Y HN 0.490 nan 8.280 nan 0.000 0.454 36 R N 4.560 125.204 120.500 0.240 0.000 2.401 36 R HA 0.393 4.765 4.340 0.053 0.000 0.299 36 R C -1.111 175.183 176.300 -0.009 0.000 1.064 36 R CA -0.072 55.983 56.100 -0.076 0.000 1.000 36 R CB -0.629 29.632 30.300 -0.065 0.000 0.973 36 R HN 0.763 nan 8.270 nan 0.000 0.438 37 I N 0.604 121.080 120.570 -0.155 0.000 2.730 37 I HA 0.839 5.041 4.170 0.053 0.000 0.298 37 I C -0.910 175.171 176.117 -0.060 0.000 1.089 37 I CA -1.210 60.000 61.300 -0.150 0.000 1.041 37 I CB 2.628 40.457 38.000 -0.286 0.000 1.235 37 I HN 0.620 nan 8.210 nan 0.000 0.423 38 A N 4.745 127.552 122.820 -0.021 0.000 2.380 38 A HA 0.901 5.253 4.320 0.053 0.000 0.315 38 A C -0.560 177.058 177.584 0.057 0.000 1.101 38 A CA -0.579 51.491 52.037 0.055 0.000 0.771 38 A CB 1.872 20.900 19.000 0.046 0.000 1.287 38 A HN 1.250 nan 8.150 nan 0.000 0.436 39 V N -0.499 119.435 119.914 0.033 0.000 2.914 39 V HA 0.876 5.028 4.120 0.053 0.000 0.314 39 V C -0.801 175.338 176.094 0.075 0.000 1.084 39 V CA -0.803 61.493 62.300 -0.007 0.000 0.963 39 V CB 1.478 33.178 31.823 -0.205 0.000 1.025 39 V HN 0.916 nan 8.190 nan 0.000 0.432 40 I N 2.926 123.606 120.570 0.185 0.000 2.474 40 I HA 0.872 5.074 4.170 0.053 0.000 0.294 40 I C 0.324 176.599 176.117 0.263 0.000 1.005 40 I CA -0.538 60.889 61.300 0.213 0.000 1.113 40 I CB 1.665 39.751 38.000 0.142 0.000 1.289 40 I HN 1.132 nan 8.210 nan 0.000 0.436 41 A N 5.619 128.523 122.820 0.141 0.000 2.274 41 A HA 0.432 4.784 4.320 0.053 0.000 0.309 41 A C -0.706 176.782 177.584 -0.159 0.000 1.226 41 A CA -0.538 51.424 52.037 -0.125 0.000 0.853 41 A CB 0.263 19.060 19.000 -0.339 0.000 1.146 41 A HN 0.681 nan 8.150 nan 0.000 0.518 42 D N 2.751 123.063 120.400 -0.147 0.000 2.295 42 D HA 0.297 4.969 4.640 0.053 0.000 0.248 42 D C 0.375 176.549 176.300 -0.210 0.000 1.154 42 D CA -0.100 53.820 54.000 -0.133 0.000 0.857 42 D CB 1.008 41.772 40.800 -0.059 0.000 1.117 42 D HN 0.468 nan 8.370 nan 0.000 0.468 43 L N 3.055 124.124 121.223 -0.257 0.000 2.585 43 L HA 0.069 4.441 4.340 0.053 0.000 0.226 43 L C 0.761 177.516 176.870 -0.191 0.000 1.113 43 L CA -0.290 54.373 54.840 -0.296 0.000 0.876 43 L CB -0.151 41.617 42.059 -0.485 0.000 1.072 43 L HN 0.488 nan 8.230 nan 0.000 0.468 44 D N -0.863 119.460 120.400 -0.128 0.000 3.624 44 D HA -0.300 4.372 4.640 0.053 0.000 0.176 44 D C 1.198 177.468 176.300 -0.050 0.000 1.162 44 D CA 1.736 55.696 54.000 -0.066 0.000 1.089 44 D CB -0.720 40.053 40.800 -0.045 0.000 0.579 44 D HN 0.256 nan 8.370 nan 0.000 0.658 45 T N -1.822 112.719 114.554 -0.021 0.000 2.995 45 T HA -0.080 4.302 4.350 0.053 0.000 0.269 45 T C 1.230 175.920 174.700 -0.016 0.000 1.091 45 T CA 1.334 63.442 62.100 0.012 0.000 1.128 45 T CB -0.072 68.812 68.868 0.028 0.000 0.891 45 T HN 0.318 nan 8.240 nan 0.000 0.492 46 E N 2.000 122.157 120.200 -0.071 0.000 2.516 46 E HA -0.022 4.360 4.350 0.053 0.000 0.199 46 E C 2.230 178.664 176.600 -0.277 0.000 1.069 46 E CA 0.807 57.139 56.400 -0.112 0.000 0.876 46 E CB -0.173 29.468 29.700 -0.097 0.000 0.843 46 E HN 0.849 nan 8.360 nan 0.000 0.530 47 S N 0.353 115.865 115.700 -0.314 0.000 2.461 47 S HA -0.055 4.447 4.470 0.053 0.000 0.228 47 S C 1.304 175.595 174.600 -0.516 0.000 1.005 47 S CA -0.118 57.716 58.200 -0.610 0.000 0.942 47 S CB -0.026 62.989 63.200 -0.309 0.000 0.776 47 S HN 0.070 nan 8.310 nan 0.000 0.514 48 R N 1.955 122.337 120.500 -0.196 0.000 2.370 48 R HA 0.461 4.833 4.340 0.053 0.000 0.309 48 R C 0.021 176.214 176.300 -0.178 0.000 1.059 48 R CA 0.136 55.989 56.100 -0.412 0.000 0.981 48 R CB 0.150 30.260 30.300 -0.316 0.000 0.972 48 R HN 0.416 nan 8.270 nan 0.000 0.437 49 A N 3.701 126.469 122.820 -0.088 0.000 2.351 49 A HA 0.093 4.445 4.320 0.053 0.000 0.257 49 A C 0.666 178.207 177.584 -0.072 0.000 1.087 49 A CA -0.402 51.697 52.037 0.105 0.000 0.798 49 A CB 0.629 19.695 19.000 0.110 0.000 1.033 49 A HN 0.951 nan 8.150 nan 0.000 0.488 50 Q N 0.468 120.255 119.800 -0.021 0.000 2.508 50 Q HA -0.090 4.282 4.340 0.053 0.000 0.214 50 Q C 0.110 176.071 176.000 -0.066 0.000 0.979 50 Q CA 0.581 56.356 55.803 -0.046 0.000 0.911 50 Q CB -0.097 28.630 28.738 -0.018 0.000 0.969 50 Q HN 0.742 nan 8.270 nan 0.000 0.504 51 E N 1.853 122.010 120.200 -0.072 0.000 2.438 51 E HA -0.087 4.296 4.350 0.053 0.000 0.261 51 E C -0.196 176.337 176.600 -0.112 0.000 1.103 51 E CA 0.062 56.418 56.400 -0.073 0.000 0.959 51 E CB 0.438 30.110 29.700 -0.047 0.000 0.958 51 E HN 0.161 nan 8.360 nan 0.000 0.447 52 E N 2.279 122.431 120.200 -0.080 0.000 2.161 52 E HA -0.089 4.293 4.350 0.053 0.000 0.263 52 E C -1.050 175.489 176.600 -0.100 0.000 1.185 52 E CA 0.169 56.519 56.400 -0.083 0.000 0.938 52 E CB -0.845 28.822 29.700 -0.055 0.000 1.023 52 E HN 0.452 nan 8.360 nan 0.000 0.433 53 N N 2.788 121.363 118.700 -0.210 0.000 2.648 53 N HA -0.166 4.606 4.740 0.053 0.000 0.265 53 N C -1.560 173.928 175.510 -0.037 0.000 1.100 53 N CA 1.203 54.124 53.050 -0.215 0.000 0.715 53 N CB -0.761 37.806 38.487 0.134 0.000 0.881 53 N HN 0.481 nan 8.380 nan 0.000 0.548 54 T N 0.405 114.721 114.554 -0.397 0.000 2.993 54 T HA 0.478 4.860 4.350 0.053 0.000 0.312 54 T C -1.115 173.483 174.700 -0.170 0.000 1.115 54 T CA -0.584 61.563 62.100 0.078 0.000 1.027 54 T CB 1.508 70.468 68.868 0.153 0.000 1.116 54 T HN 0.235 nan 8.240 nan 0.000 0.464 55 W N 3.453 124.835 121.300 0.137 0.000 2.915 55 W HA 0.654 5.338 4.660 0.041 0.000 0.337 55 W C -1.180 175.399 176.519 0.099 0.000 1.102 55 W CA -1.200 56.185 57.345 0.067 0.000 1.224 55 W CB 1.963 31.414 29.460 -0.015 0.000 1.416 55 W HN 0.688 nan 8.180 nan 0.000 0.503 56 F N 0.373 120.381 119.950 0.097 0.000 2.629 56 F HA 0.809 5.365 4.527 0.049 0.000 0.316 56 F C -0.518 175.225 175.800 -0.095 0.000 1.081 56 F CA -1.097 56.902 58.000 -0.001 0.000 0.954 56 F CB 1.677 40.684 39.000 0.011 0.000 1.337 56 F HN 0.078 nan 8.300 nan 0.000 0.474 57 S N 0.129 115.864 115.700 0.059 0.000 2.697 57 S HA 0.743 5.245 4.470 0.053 0.000 0.289 57 S C -2.118 172.546 174.600 0.106 0.000 1.149 57 S CA -0.499 57.631 58.200 -0.118 0.000 0.850 57 S CB 1.168 64.312 63.200 -0.093 0.000 1.151 57 S HN 0.540 nan 8.310 nan 0.000 0.491 58 Y N 0.823 121.158 120.300 0.059 0.000 2.409 58 Y HA 0.707 5.290 4.550 0.055 0.000 0.339 58 Y C -0.401 175.542 175.900 0.071 0.000 1.033 58 Y CA -1.314 56.808 58.100 0.036 0.000 1.094 58 Y CB 1.306 39.646 38.460 -0.201 0.000 1.210 58 Y HN 0.526 nan 8.280 nan 0.000 0.456 59 L N 3.606 124.983 121.223 0.257 0.000 2.319 59 L HA 0.523 4.895 4.340 0.053 0.000 0.281 59 L C -0.662 176.296 176.870 0.145 0.000 1.005 59 L CA -0.660 54.283 54.840 0.172 0.000 0.828 59 L CB 0.987 43.122 42.059 0.127 0.000 1.227 59 L HN 0.634 nan 8.230 nan 0.000 0.415 60 K N 4.645 125.087 120.400 0.070 0.000 2.240 60 K HA 0.529 4.881 4.320 0.053 0.000 0.271 60 K C -0.919 175.710 176.600 0.048 0.000 1.018 60 K CA -0.462 55.819 56.287 -0.010 0.000 0.874 60 K CB 0.902 33.223 32.500 -0.299 0.000 1.098 60 K HN 0.499 nan 8.250 nan 0.000 0.458 61 K N 1.918 122.394 120.400 0.126 0.000 2.156 61 K HA 0.705 5.057 4.320 0.053 0.000 0.250 61 K C -0.441 176.312 176.600 0.255 0.000 0.955 61 K CA -0.831 55.538 56.287 0.138 0.000 0.855 61 K CB 2.032 34.549 32.500 0.028 0.000 1.101 61 K HN 0.823 nan 8.250 nan 0.000 0.434 62 G N 0.439 109.247 108.800 0.013 0.000 2.489 62 G HA2 0.340 4.332 3.960 0.053 0.000 0.305 62 G HA3 0.340 4.332 3.960 0.053 0.000 0.305 62 G C -2.151 172.413 174.900 -0.560 0.000 1.311 62 G CA -0.636 44.349 45.100 -0.192 0.000 0.813 62 G HN 0.365 nan 8.290 nan 0.000 0.480 63 Y N -0.880 119.274 120.300 -0.243 0.000 2.429 63 Y HA 0.735 5.318 4.550 0.055 0.000 0.342 63 Y C 0.034 175.804 175.900 -0.216 0.000 1.004 63 Y CA -0.693 57.314 58.100 -0.156 0.000 1.075 63 Y CB 2.447 40.852 38.460 -0.092 0.000 1.214 63 Y HN 0.511 nan 8.280 nan 0.000 0.455 64 L N 2.673 123.955 121.223 0.097 0.000 2.356 64 L HA 0.695 5.067 4.340 0.053 0.000 0.277 64 L C -0.585 176.418 176.870 0.221 0.000 0.996 64 L CA -0.290 54.612 54.840 0.102 0.000 0.822 64 L CB 1.707 43.858 42.059 0.155 0.000 1.256 64 L HN 0.705 nan 8.230 nan 0.000 0.413 65 T N 5.183 119.816 114.554 0.133 0.000 2.809 65 T HA 0.485 4.867 4.350 0.053 0.000 0.284 65 T C -1.039 173.728 174.700 0.111 0.000 0.992 65 T CA -0.546 61.620 62.100 0.111 0.000 0.957 65 T CB 0.987 69.869 68.868 0.024 0.000 0.942 65 T HN 0.525 nan 8.240 nan 0.000 0.439 66 L N 5.811 127.120 121.223 0.144 0.000 2.289 66 L HA 0.674 5.046 4.340 0.053 0.000 0.285 66 L C 0.459 177.364 176.870 0.058 0.000 1.049 66 L CA -0.071 54.833 54.840 0.107 0.000 0.804 66 L CB 1.456 43.596 42.059 0.134 0.000 1.195 66 L HN 0.825 nan 8.230 nan 0.000 0.428 67 S N 2.222 117.947 115.700 0.042 0.000 2.576 67 S HA 0.129 4.631 4.470 0.053 0.000 0.276 67 S C 0.741 175.352 174.600 0.018 0.000 1.339 67 S CA -0.426 57.788 58.200 0.024 0.000 1.039 67 S CB 0.679 63.894 63.200 0.025 0.000 0.902 67 S HN 0.749 nan 8.310 nan 0.000 0.516 68 D N 2.204 122.608 120.400 0.006 0.000 2.133 68 D HA -0.156 4.516 4.640 0.053 0.000 0.195 68 D C 2.203 178.507 176.300 0.006 0.000 0.997 68 D CA 2.019 56.020 54.000 0.002 0.000 0.840 68 D CB -0.645 40.151 40.800 -0.006 0.000 0.947 68 D HN 0.816 nan 8.370 nan 0.000 0.452 69 S N -0.439 115.267 115.700 0.010 0.000 2.465 69 S HA -0.018 4.484 4.470 0.053 0.000 0.241 69 S C 1.873 176.482 174.600 0.015 0.000 1.000 69 S CA 1.300 59.508 58.200 0.012 0.000 0.964 69 S CB -0.324 62.886 63.200 0.016 0.000 0.763 69 S HN 0.400 nan 8.310 nan 0.000 0.512 70 G N 0.772 109.583 108.800 0.018 0.000 2.148 70 G HA2 -0.243 3.749 3.960 0.053 0.000 0.254 70 G HA3 -0.243 3.749 3.960 0.053 0.000 0.254 70 G C 0.051 174.968 174.900 0.028 0.000 0.981 70 G CA 0.427 45.538 45.100 0.019 0.000 0.670 70 G HN 0.604 nan 8.290 nan 0.000 0.528 71 D N -0.578 119.843 120.400 0.035 0.000 2.479 71 D HA 0.328 5.000 4.640 0.053 0.000 0.218 71 D C 0.461 176.796 176.300 0.059 0.000 1.177 71 D CA 0.304 54.332 54.000 0.047 0.000 0.830 71 D CB 0.623 41.449 40.800 0.043 0.000 1.014 71 D HN 0.494 nan 8.370 nan 0.000 0.503 72 K N 0.640 121.074 120.400 0.056 0.000 2.565 72 K HA 0.462 4.814 4.320 0.053 0.000 0.251 72 K C -1.842 174.798 176.600 0.065 0.000 0.956 72 K CA -0.580 55.746 56.287 0.064 0.000 0.809 72 K CB 1.852 34.384 32.500 0.053 0.000 1.267 72 K HN -0.244 nan 8.250 nan 0.000 0.438 73 V N 2.666 122.628 119.914 0.080 0.000 2.459 73 V HA 0.797 4.949 4.120 0.053 0.000 0.295 73 V C -0.560 175.577 176.094 0.072 0.000 1.029 73 V CA -0.663 61.685 62.300 0.080 0.000 0.874 73 V CB 1.444 33.320 31.823 0.090 0.000 0.985 73 V HN 0.894 nan 8.190 nan 0.000 0.438 74 A N 4.501 127.352 122.820 0.052 0.000 2.356 74 A HA 0.878 5.230 4.320 0.053 0.000 0.310 74 A C -1.091 176.481 177.584 -0.020 0.000 1.075 74 A CA -0.538 51.514 52.037 0.025 0.000 0.746 74 A CB 1.796 20.807 19.000 0.017 0.000 1.221 74 A HN 0.642 nan 8.150 nan 0.000 0.443 75 V N 2.514 122.383 119.914 -0.075 0.000 2.448 75 V HA 0.496 4.648 4.120 0.053 0.000 0.295 75 V C -0.571 175.325 176.094 -0.331 0.000 1.025 75 V CA -0.452 61.690 62.300 -0.264 0.000 0.859 75 V CB 1.355 32.970 31.823 -0.347 0.000 0.988 75 V HN 1.000 nan 8.190 nan 0.000 0.431 76 E N 3.228 123.204 120.200 -0.374 0.000 2.227 76 E HA 0.647 5.029 4.350 0.053 0.000 0.268 76 E C -1.491 174.875 176.600 -0.389 0.000 0.907 76 E CA -0.345 55.913 56.400 -0.237 0.000 0.786 76 E CB 2.023 31.709 29.700 -0.024 0.000 1.191 76 E HN 0.616 nan 8.360 nan 0.000 0.411 77 W N 0.876 122.217 121.300 0.067 0.000 2.785 77 W HA 0.339 5.032 4.660 0.054 0.000 0.333 77 W C -0.624 175.917 176.519 0.037 0.000 1.062 77 W CA -0.927 56.433 57.345 0.026 0.000 1.233 77 W CB 1.501 30.958 29.460 -0.005 0.000 1.413 77 W HN 0.355 nan 8.180 nan 0.000 0.489 78 D N 1.879 122.470 120.400 0.318 0.000 2.449 78 D HA -0.036 4.636 4.640 0.053 0.000 0.236 78 D C 1.278 177.666 176.300 0.147 0.000 1.149 78 D CA 0.220 54.332 54.000 0.187 0.000 0.878 78 D CB 0.911 41.791 40.800 0.133 0.000 1.198 78 D HN 0.276 nan 8.370 nan 0.000 0.446 79 K N 0.633 121.088 120.400 0.091 0.000 2.147 79 K HA -0.040 4.312 4.320 0.053 0.000 0.205 79 K C 0.596 177.197 176.600 0.001 0.000 1.049 79 K CA 1.193 57.511 56.287 0.052 0.000 0.936 79 K CB 0.157 32.675 32.500 0.031 0.000 0.722 79 K HN 0.395 nan 8.250 nan 0.000 0.446 80 D N -0.776 119.605 120.400 -0.033 0.000 2.867 80 D HA 0.167 4.839 4.640 0.053 0.000 0.308 80 D C -1.047 175.193 176.300 -0.101 0.000 1.202 80 D CA -0.646 53.265 54.000 -0.148 0.000 1.035 80 D CB 1.372 42.013 40.800 -0.265 0.000 1.427 80 D HN 0.330 nan 8.370 nan 0.000 0.570 81 H N -2.023 116.995 119.070 -0.087 0.000 2.865 81 H HA 0.638 5.226 4.556 0.053 0.000 0.372 81 H C -0.264 175.031 175.328 -0.054 0.000 1.173 81 H CA -0.985 55.022 56.048 -0.069 0.000 1.147 81 H CB 1.209 30.909 29.762 -0.103 0.000 1.805 81 H HN 0.397 nan 8.280 nan 0.000 0.553 82 G N 0.021 108.930 108.800 0.182 0.000 2.528 82 G HA2 0.453 4.445 3.960 0.053 0.000 0.289 82 G HA3 0.453 4.445 3.960 0.053 0.000 0.289 82 G C -0.889 174.161 174.900 0.251 0.000 1.192 82 G CA -0.597 44.591 45.100 0.146 0.000 0.921 82 G HN 0.426 nan 8.290 nan 0.000 0.512 83 V N 0.680 120.710 119.914 0.194 0.000 2.531 83 V HA 0.422 4.574 4.120 0.053 0.000 0.301 83 V C -0.114 176.079 176.094 0.165 0.000 1.034 83 V CA -0.520 61.932 62.300 0.253 0.000 0.865 83 V CB 1.437 33.368 31.823 0.180 0.000 0.995 83 V HN 0.539 nan 8.190 nan 0.000 0.424 84 L N 4.249 125.578 121.223 0.176 0.000 2.325 84 L HA 0.702 5.075 4.340 0.053 0.000 0.278 84 L C -0.075 176.845 176.870 0.083 0.000 1.023 84 L CA -0.388 54.502 54.840 0.083 0.000 0.811 84 L CB 1.757 43.838 42.059 0.037 0.000 1.249 84 L HN 0.627 nan 8.230 nan 0.000 0.431 85 E N 1.102 121.307 120.200 0.009 0.000 2.340 85 E HA 0.576 4.958 4.350 0.053 0.000 0.273 85 E C -1.486 175.043 176.600 -0.119 0.000 0.891 85 E CA -0.529 55.872 56.400 0.001 0.000 0.757 85 E CB 2.740 32.439 29.700 -0.002 0.000 1.231 85 E HN 0.448 nan 8.360 nan 0.000 0.439 86 S N 0.277 115.921 115.700 -0.094 0.000 2.556 86 S HA 0.318 4.820 4.470 0.053 0.000 0.271 86 S C -0.763 173.841 174.600 0.006 0.000 1.135 86 S CA -0.591 57.537 58.200 -0.119 0.000 0.858 86 S CB 0.794 63.950 63.200 -0.073 0.000 1.114 86 S HN 0.595 nan 8.310 nan 0.000 0.468 87 H N 2.372 121.610 119.070 0.279 0.000 2.542 87 H HA 0.354 4.933 4.556 0.039 0.000 0.283 87 H C -0.435 175.081 175.328 0.314 0.000 1.059 87 H CA -0.125 56.143 56.048 0.366 0.000 1.162 87 H CB 0.172 30.077 29.762 0.238 0.000 1.539 87 H HN 0.223 nan 8.280 nan 0.000 0.543 88 L N 1.512 122.884 121.223 0.248 0.000 2.295 88 L HA 0.635 5.007 4.340 0.053 0.000 0.285 88 L C -0.326 176.420 176.870 -0.207 0.000 1.035 88 L CA -0.480 54.412 54.840 0.086 0.000 0.806 88 L CB 1.086 43.229 42.059 0.140 0.000 1.214 88 L HN 0.144 nan 8.230 nan 0.000 0.426 89 A N 3.989 126.616 122.820 -0.321 0.000 2.594 89 A HA 0.657 5.009 4.320 0.053 0.000 0.291 89 A C -2.173 175.280 177.584 -0.219 0.000 1.105 89 A CA -0.483 51.209 52.037 -0.575 0.000 0.694 89 A CB 1.151 19.255 19.000 -1.494 0.000 1.291 89 A HN 0.617 nan 8.150 nan 0.000 0.410 90 Y N 1.117 121.228 120.300 -0.315 0.000 2.329 90 Y HA 0.473 5.047 4.550 0.039 0.000 0.328 90 Y C 0.312 176.124 175.900 -0.147 0.000 0.992 90 Y CA -0.447 57.542 58.100 -0.184 0.000 1.151 90 Y CB 1.158 39.525 38.460 -0.154 0.000 1.150 90 Y HN 0.824 nan 8.280 nan 0.000 0.450 91 K N 4.800 124.853 120.400 -0.578 0.000 3.077 91 K HA -0.233 4.120 4.320 0.053 0.000 0.264 91 K C 0.850 177.368 176.600 -0.138 0.000 1.008 91 K CA 0.986 57.054 56.287 -0.364 0.000 0.740 91 K CB -1.657 30.620 32.500 -0.372 0.000 1.273 91 K HN 1.368 nan 8.250 nan 0.000 0.477 92 G N -0.185 108.562 108.800 -0.088 0.000 2.184 92 G HA2 -0.350 3.642 3.960 0.053 0.000 0.264 92 G HA3 -0.350 3.642 3.960 0.053 0.000 0.264 92 G C -0.043 174.921 174.900 0.108 0.000 0.975 92 G CA 0.738 45.900 45.100 0.103 0.000 0.642 92 G HN 0.410 nan 8.290 nan 0.000 0.536 93 R N -0.363 120.027 120.500 -0.182 0.000 2.621 93 R HA 0.638 5.011 4.340 0.053 0.000 0.292 93 R C 0.219 176.191 176.300 -0.547 0.000 0.969 93 R CA 0.051 56.011 56.100 -0.234 0.000 0.887 93 R CB 2.014 32.285 30.300 -0.048 0.000 1.180 93 R HN 0.540 nan 8.270 nan 0.000 0.450 94 G N 0.803 109.165 108.800 -0.730 0.000 2.645 94 G HA2 0.335 4.327 3.960 0.053 0.000 0.292 94 G HA3 0.335 4.327 3.960 0.053 0.000 0.292 94 G C -0.145 174.634 174.900 -0.202 0.000 1.415 94 G CA -0.669 44.109 45.100 -0.538 0.000 0.785 94 G HN 0.475 nan 8.290 nan 0.000 0.483 95 M N -0.743 118.806 119.600 -0.084 0.000 2.545 95 M HA -0.153 4.359 4.480 0.053 0.000 0.192 95 M C 0.138 176.399 176.300 -0.065 0.000 0.512 95 M CA 0.922 56.189 55.300 -0.055 0.000 0.508 95 M CB -1.831 30.754 32.600 -0.025 0.000 1.844 95 M HN 0.712 nan 8.290 nan 0.000 0.756 96 E N 1.016 121.185 120.200 -0.051 0.000 1.932 96 E HA 0.416 4.798 4.350 0.053 0.000 0.259 96 E C -0.081 176.508 176.600 -0.019 0.000 1.099 96 E CA -0.302 56.065 56.400 -0.055 0.000 0.970 96 E CB 0.346 30.017 29.700 -0.049 0.000 1.143 96 E HN 0.461 nan 8.360 nan 0.000 0.441 97 L N 1.905 123.122 121.223 -0.011 0.000 2.331 97 L HA 0.079 4.452 4.340 0.053 0.000 0.278 97 L C 1.280 178.181 176.870 0.052 0.000 1.106 97 L CA -0.007 54.856 54.840 0.039 0.000 0.824 97 L CB 0.941 43.029 42.059 0.049 0.000 1.142 97 L HN 0.448 nan 8.230 nan 0.000 0.443 98 S N -0.579 115.165 115.700 0.075 0.000 2.526 98 S HA 0.239 4.741 4.470 0.053 0.000 0.220 98 S C 0.167 174.852 174.600 0.141 0.000 1.017 98 S CA -0.441 57.815 58.200 0.093 0.000 0.930 98 S CB 0.547 63.788 63.200 0.067 0.000 0.856 98 S HN 0.699 nan 8.310 nan 0.000 0.497 99 D N -0.151 120.339 120.400 0.149 0.000 2.665 99 D HA 0.504 5.176 4.640 0.053 0.000 0.287 99 D C -2.228 174.176 176.300 0.175 0.000 1.266 99 D CA -0.490 53.615 54.000 0.176 0.000 0.830 99 D CB 2.273 43.200 40.800 0.211 0.000 1.356 99 D HN 0.164 nan 8.370 nan 0.000 0.437 100 L N 2.194 123.521 121.223 0.173 0.000 2.406 100 L HA 0.682 5.054 4.340 0.053 0.000 0.272 100 L C -1.513 175.470 176.870 0.188 0.000 0.980 100 L CA -0.381 54.565 54.840 0.176 0.000 0.831 100 L CB 1.407 43.553 42.059 0.145 0.000 1.253 100 L HN 0.453 nan 8.230 nan 0.000 0.406 101 I N 3.796 124.505 120.570 0.232 0.000 2.828 101 I HA 0.594 4.796 4.170 0.053 0.000 0.302 101 I C -1.054 175.241 176.117 0.298 0.000 1.101 101 I CA -0.766 60.684 61.300 0.250 0.000 1.031 101 I CB 2.507 40.660 38.000 0.255 0.000 1.231 101 I HN 0.313 nan 8.210 nan 0.000 0.427 102 V N 6.339 126.426 119.914 0.289 0.000 2.465 102 V HA 0.443 4.595 4.120 0.053 0.000 0.279 102 V C -0.763 175.552 176.094 0.368 0.000 1.045 102 V CA -0.307 62.174 62.300 0.301 0.000 0.938 102 V CB 1.134 33.172 31.823 0.359 0.000 0.986 102 V HN 0.495 nan 8.190 nan 0.000 0.467 103 F N 5.014 125.096 119.950 0.219 0.000 2.615 103 F HA 0.471 5.029 4.527 0.053 0.000 0.312 103 F C 0.220 176.127 175.800 0.178 0.000 1.119 103 F CA -0.820 57.330 58.000 0.251 0.000 0.979 103 F CB 1.406 40.603 39.000 0.329 0.000 1.266 103 F HN 0.540 nan 8.300 nan 0.000 0.444 104 N N 3.649 121.919 118.700 -0.716 0.000 2.696 104 N HA -0.184 4.588 4.740 0.053 0.000 0.249 104 N C 0.838 176.034 175.510 -0.523 0.000 1.090 104 N CA 2.167 54.653 53.050 -0.940 0.000 0.716 104 N CB -1.098 36.907 38.487 -0.804 0.000 1.020 104 N HN 1.890 nan 8.380 nan 0.000 0.548 105 G N -1.927 106.674 108.800 -0.331 0.000 2.179 105 G HA2 -0.353 3.639 3.960 0.053 0.000 0.260 105 G HA3 -0.353 3.639 3.960 0.053 0.000 0.260 105 G C 0.137 174.964 174.900 -0.123 0.000 0.977 105 G CA 0.954 45.941 45.100 -0.189 0.000 0.641 105 G HN 0.683 nan 8.290 nan 0.000 0.533 106 K N -0.736 119.587 120.400 -0.129 0.000 2.221 106 K HA 0.760 5.112 4.320 0.053 0.000 0.243 106 K C -0.691 175.768 176.600 -0.235 0.000 0.968 106 K CA -1.095 55.053 56.287 -0.232 0.000 0.846 106 K CB 2.056 34.321 32.500 -0.391 0.000 1.141 106 K HN 0.103 nan 8.250 nan 0.000 0.434 107 L N 2.284 123.313 121.223 -0.323 0.000 2.289 107 L HA 0.427 4.799 4.340 0.053 0.000 0.285 107 L C -1.706 174.963 176.870 -0.334 0.000 1.049 107 L CA -0.018 54.719 54.840 -0.172 0.000 0.804 107 L CB 0.390 42.417 42.059 -0.054 0.000 1.195 107 L HN 0.452 nan 8.230 nan 0.000 0.428 108 Y N 2.824 123.211 120.300 0.146 0.000 2.477 108 Y HA 0.642 5.222 4.550 0.051 0.000 0.347 108 Y C 0.093 176.100 175.900 0.177 0.000 0.981 108 Y CA -0.478 57.724 58.100 0.170 0.000 1.033 108 Y CB 2.402 40.975 38.460 0.189 0.000 1.245 108 Y HN 0.618 nan 8.280 nan 0.000 0.455 109 S N 1.013 116.941 115.700 0.381 0.000 2.677 109 S HA 0.835 5.337 4.470 0.053 0.000 0.304 109 S C -1.765 173.018 174.600 0.305 0.000 1.108 109 S CA -0.624 57.751 58.200 0.292 0.000 0.944 109 S CB 1.601 64.940 63.200 0.231 0.000 1.127 109 S HN 0.521 nan 8.310 nan 0.000 0.511 110 V N 1.922 121.969 119.914 0.223 0.000 2.709 110 V HA 0.583 4.735 4.120 0.053 0.000 0.308 110 V C -1.605 174.576 176.094 0.144 0.000 1.062 110 V CA -0.717 61.683 62.300 0.167 0.000 0.901 110 V CB 2.039 33.916 31.823 0.089 0.000 1.003 110 V HN 1.004 nan 8.190 nan 0.000 0.425 111 D N 3.491 123.976 120.400 0.141 0.000 2.329 111 D HA 0.327 4.999 4.640 0.053 0.000 0.232 111 D C 0.758 177.057 176.300 -0.001 0.000 1.088 111 D CA -0.239 53.827 54.000 0.109 0.000 0.835 111 D CB 1.745 42.684 40.800 0.232 0.000 1.078 111 D HN 0.696 nan 8.370 nan 0.000 0.495 112 D N 3.332 123.711 120.400 -0.034 0.000 2.312 112 D HA -0.156 4.516 4.640 0.053 0.000 0.211 112 D C 1.178 177.404 176.300 -0.124 0.000 0.964 112 D CA 0.673 54.612 54.000 -0.102 0.000 0.877 112 D CB 0.179 40.919 40.800 -0.101 0.000 0.924 112 D HN 0.204 nan 8.370 nan 0.000 0.515 113 R N 0.111 120.558 120.500 -0.088 0.000 2.080 113 R HA 0.073 4.445 4.340 0.053 0.000 0.222 113 R C 2.290 178.501 176.300 -0.148 0.000 1.107 113 R CA 1.709 57.758 56.100 -0.085 0.000 0.980 113 R CB -1.573 28.697 30.300 -0.050 0.000 0.879 113 R HN 0.526 nan 8.270 nan 0.000 0.439 114 T N -3.523 110.949 114.554 -0.136 0.000 3.022 114 T HA 0.237 4.619 4.350 0.053 0.000 0.250 114 T C 1.356 175.929 174.700 -0.213 0.000 1.060 114 T CA 0.489 62.479 62.100 -0.183 0.000 1.013 114 T CB 0.392 69.212 68.868 -0.079 0.000 0.982 114 T HN 0.359 nan 8.240 nan 0.000 0.508 115 G N 1.280 109.985 108.800 -0.158 0.000 2.187 115 G HA2 -0.240 3.752 3.960 0.053 0.000 0.261 115 G HA3 -0.240 3.752 3.960 0.053 0.000 0.261 115 G C 0.112 174.936 174.900 -0.126 0.000 1.000 115 G CA 0.221 45.254 45.100 -0.111 0.000 0.718 115 G HN 0.692 nan 8.290 nan 0.000 0.519 116 V N 0.833 120.654 119.914 -0.155 0.000 2.488 116 V HA 0.371 4.523 4.120 0.053 0.000 0.277 116 V C 1.030 176.961 176.094 -0.272 0.000 1.046 116 V CA -0.467 61.663 62.300 -0.283 0.000 0.986 116 V CB 1.674 33.218 31.823 -0.466 0.000 0.989 116 V HN 0.258 nan 8.190 nan 0.000 0.475 117 V N 6.448 126.233 119.914 -0.215 0.000 2.461 117 V HA 0.270 4.422 4.120 0.053 0.000 0.275 117 V C -0.550 175.555 176.094 0.018 0.000 1.047 117 V CA -0.462 61.829 62.300 -0.014 0.000 0.955 117 V CB 0.338 32.200 31.823 0.064 0.000 0.988 117 V HN 0.674 nan 8.190 nan 0.000 0.471 118 Y N 2.798 123.286 120.300 0.313 0.000 2.331 118 Y HA 0.386 4.961 4.550 0.041 0.000 0.338 118 Y C 0.506 176.649 175.900 0.404 0.000 0.992 118 Y CA -0.488 57.800 58.100 0.315 0.000 1.121 118 Y CB 1.378 39.947 38.460 0.182 0.000 1.184 118 Y HN 0.645 nan 8.280 nan 0.000 0.469 119 Q N 4.103 124.187 119.800 0.473 0.000 2.297 119 Q HA 0.278 4.650 4.340 0.053 0.000 0.267 119 Q C -1.028 175.007 176.000 0.059 0.000 1.006 119 Q CA -0.045 55.762 55.803 0.006 0.000 0.896 119 Q CB 0.402 29.043 28.738 -0.161 0.000 1.186 119 Q HN 0.665 nan 8.270 nan 0.000 0.392 120 I N 5.445 126.003 120.570 -0.020 0.000 2.312 120 I HA 0.142 4.345 4.170 0.053 0.000 0.291 120 I C -0.106 175.993 176.117 -0.030 0.000 1.031 120 I CA -0.265 61.043 61.300 0.013 0.000 1.293 120 I CB 0.643 38.665 38.000 0.036 0.000 1.403 120 I HN 0.665 nan 8.210 nan 0.000 0.484 121 E N 5.883 126.080 120.200 -0.006 0.000 2.186 121 E HA 0.487 4.869 4.350 0.053 0.000 0.255 121 E C 0.584 177.190 176.600 0.010 0.000 0.881 121 E CA -0.618 55.776 56.400 -0.010 0.000 0.752 121 E CB 1.688 31.379 29.700 -0.015 0.000 1.176 121 E HN 0.806 nan 8.360 nan 0.000 0.421 122 G N 4.423 113.231 108.800 0.012 0.000 3.024 122 G HA2 -0.473 3.520 3.960 0.053 0.000 0.339 122 G HA3 -0.473 3.520 3.960 0.053 0.000 0.339 122 G C 0.903 175.822 174.900 0.032 0.000 1.200 122 G CA 1.118 46.231 45.100 0.022 0.000 0.968 122 G HN 1.023 nan 8.290 nan 0.000 0.593 123 S N 0.088 115.807 115.700 0.032 0.000 2.663 123 S HA 0.556 5.058 4.470 0.053 0.000 0.243 123 S C 0.308 174.926 174.600 0.030 0.000 1.009 123 S CA 0.487 58.710 58.200 0.038 0.000 0.988 123 S CB 0.569 63.791 63.200 0.036 0.000 0.896 123 S HN 0.654 nan 8.310 nan 0.000 0.502 124 K N 1.807 122.225 120.400 0.029 0.000 2.235 124 K HA 0.694 5.046 4.320 0.053 0.000 0.266 124 K C -0.944 175.678 176.600 0.036 0.000 0.980 124 K CA -0.347 55.960 56.287 0.033 0.000 0.849 124 K CB 1.778 34.304 32.500 0.043 0.000 1.098 124 K HN 0.287 nan 8.250 nan 0.000 0.445 125 A N 3.254 126.086 122.820 0.020 0.000 2.316 125 A HA 0.361 4.713 4.320 0.053 0.000 0.324 125 A C -0.608 177.133 177.584 0.262 0.000 1.375 125 A CA -0.658 51.401 52.037 0.035 0.000 0.882 125 A CB 0.404 19.212 19.000 -0.320 0.000 1.152 125 A HN 0.451 nan 8.150 nan 0.000 0.512 126 V N 5.602 125.722 119.914 0.343 0.000 2.364 126 V HA 0.310 4.463 4.120 0.053 0.000 0.272 126 V C -2.042 174.295 176.094 0.405 0.000 1.036 126 V CA -1.652 60.846 62.300 0.328 0.000 0.880 126 V CB 1.207 33.154 31.823 0.206 0.000 0.991 126 V HN 0.774 nan 8.190 nan 0.000 0.460 127 P HA -0.009 nan 4.420 nan 0.000 0.267 127 P C -0.426 176.968 177.300 0.156 0.000 1.205 127 P CA 0.121 63.190 63.100 -0.053 0.000 0.765 127 P CB 1.272 32.910 31.700 -0.104 0.000 0.828 128 W N 5.934 127.193 121.300 -0.069 0.000 3.227 128 W HA 0.187 4.877 4.660 0.052 0.000 0.246 128 W C -0.498 175.983 176.519 -0.064 0.000 1.007 128 W CA 0.863 58.216 57.345 0.014 0.000 1.925 128 W CB -0.204 29.337 29.460 0.136 0.000 1.062 128 W HN 0.243 nan 8.180 nan 0.000 0.649 129 V N 0.610 120.272 119.914 -0.420 0.000 3.102 129 V HA 0.615 4.768 4.120 0.053 0.000 0.312 129 V C -1.036 174.842 176.094 -0.360 0.000 1.135 129 V CA -1.315 60.648 62.300 -0.561 0.000 1.022 129 V CB 2.129 33.399 31.823 -0.921 0.000 1.056 129 V HN 0.065 nan 8.190 nan 0.000 0.436 130 I N 2.341 122.722 120.570 -0.314 0.000 2.439 130 I HA 0.555 4.757 4.170 0.053 0.000 0.285 130 I C -1.259 174.714 176.117 -0.239 0.000 1.021 130 I CA -0.801 60.351 61.300 -0.247 0.000 1.091 130 I CB 1.313 39.193 38.000 -0.199 0.000 1.242 130 I HN 0.713 nan 8.210 nan 0.000 0.439 131 L N 7.445 128.539 121.223 -0.215 0.000 2.259 131 L HA 0.426 4.798 4.340 0.053 0.000 0.288 131 L C 0.455 177.222 176.870 -0.171 0.000 1.051 131 L CA -0.393 54.312 54.840 -0.224 0.000 0.824 131 L CB 0.919 42.835 42.059 -0.238 0.000 1.206 131 L HN 0.567 nan 8.230 nan 0.000 0.429 132 S N 0.963 116.553 115.700 -0.184 0.000 2.573 132 S HA -0.001 4.501 4.470 0.053 0.000 0.277 132 S C -0.004 174.475 174.600 -0.202 0.000 1.346 132 S CA -0.609 57.478 58.200 -0.190 0.000 1.034 132 S CB 0.799 63.883 63.200 -0.193 0.000 0.879 132 S HN 0.565 nan 8.310 nan 0.000 0.528 133 D N 0.417 120.721 120.400 -0.161 0.000 2.423 133 D HA 0.400 5.072 4.640 0.053 0.000 0.238 133 D C 1.324 177.483 176.300 -0.235 0.000 1.142 133 D CA 1.648 55.615 54.000 -0.056 0.000 0.884 133 D CB 0.206 40.942 40.800 -0.106 0.000 1.199 133 D HN 0.651 nan 8.370 nan 0.000 0.438 134 G N 3.961 112.653 108.800 -0.180 0.000 2.846 134 G HA2 -0.346 3.646 3.960 0.053 0.000 0.317 134 G HA3 -0.346 3.646 3.960 0.053 0.000 0.317 134 G C 0.627 175.021 174.900 -0.843 0.000 1.210 134 G CA 0.745 45.610 45.100 -0.392 0.000 0.972 134 G HN 0.738 nan 8.290 nan 0.000 0.567 135 D N 2.297 122.029 120.400 -1.113 0.000 2.342 135 D HA 0.359 5.031 4.640 0.053 0.000 0.221 135 D C 1.587 177.265 176.300 -1.037 0.000 1.101 135 D CA 1.051 54.209 54.000 -1.404 0.000 0.837 135 D CB -0.151 39.811 40.800 -1.396 0.000 0.938 135 D HN 2.103 nan 8.370 nan 0.000 0.508 136 G N 1.674 110.001 108.800 -0.787 0.000 2.176 136 G HA2 -0.290 3.702 3.960 0.053 0.000 0.252 136 G HA3 -0.290 3.702 3.960 0.053 0.000 0.252 136 G C 0.691 175.297 174.900 -0.490 0.000 1.024 136 G CA 0.789 45.472 45.100 -0.695 0.000 0.755 136 G HN 0.606 nan 8.290 nan 0.000 0.507 137 T N -3.432 110.873 114.554 -0.416 0.000 3.337 137 T HA 0.569 4.952 4.350 0.053 0.000 0.299 137 T C 0.189 174.748 174.700 -0.234 0.000 0.998 137 T CA 0.359 62.283 62.100 -0.294 0.000 0.948 137 T CB 0.771 69.472 68.868 -0.279 0.000 1.170 137 T HN 0.734 nan 8.240 nan 0.000 0.508 138 V N 1.590 121.361 119.914 -0.239 0.000 2.532 138 V HA 0.400 4.552 4.120 0.053 0.000 0.295 138 V C 1.661 177.659 176.094 -0.160 0.000 1.041 138 V CA -0.685 61.501 62.300 -0.190 0.000 0.926 138 V CB 1.725 33.424 31.823 -0.207 0.000 0.992 138 V HN 0.496 nan 8.190 nan 0.000 0.457 139 E N 2.621 122.755 120.200 -0.111 0.000 2.209 139 E HA -0.164 4.218 4.350 0.053 0.000 0.196 139 E C 1.073 177.617 176.600 -0.093 0.000 0.993 139 E CA 0.939 57.299 56.400 -0.066 0.000 0.819 139 E CB 0.247 29.942 29.700 -0.009 0.000 0.745 139 E HN 0.586 nan 8.360 nan 0.000 0.477 140 K N -0.066 120.243 120.400 -0.151 0.000 2.185 140 K HA 0.229 4.581 4.320 0.053 0.000 0.271 140 K C -0.170 176.163 176.600 -0.444 0.000 1.013 140 K CA -0.037 56.054 56.287 -0.326 0.000 0.943 140 K CB 1.206 33.580 32.500 -0.210 0.000 0.998 140 K HN 0.091 nan 8.250 nan 0.000 0.468 141 G N 2.227 110.591 108.800 -0.728 0.000 2.467 141 G HA2 0.135 4.127 3.960 0.053 0.000 0.257 141 G HA3 0.135 4.127 3.960 0.053 0.000 0.257 141 G C -0.850 173.892 174.900 -0.263 0.000 1.227 141 G CA -0.524 44.298 45.100 -0.463 0.000 0.835 141 G HN 0.521 nan 8.290 nan 0.000 0.556 142 F N 1.564 121.323 119.950 -0.318 0.000 2.543 142 F HA 0.195 4.752 4.527 0.049 0.000 0.375 142 F C 1.215 176.873 175.800 -0.236 0.000 1.075 142 F CA -0.421 57.419 58.000 -0.267 0.000 1.225 142 F CB 0.896 39.755 39.000 -0.235 0.000 1.099 142 F HN 0.255 nan 8.300 nan 0.000 0.561 143 K N 6.172 126.182 120.400 -0.650 0.000 2.083 143 K HA 0.353 4.705 4.320 0.053 0.000 0.246 143 K C -0.493 175.590 176.600 -0.861 0.000 1.160 143 K CA -0.182 55.753 56.287 -0.586 0.000 1.060 143 K CB -0.330 31.909 32.500 -0.434 0.000 1.417 143 K HN 0.710 nan 8.250 nan 0.000 0.329 144 A N 2.762 125.182 122.820 -0.666 0.000 2.363 144 A HA 0.182 4.534 4.320 0.053 0.000 0.270 144 A C 0.454 177.880 177.584 -0.262 0.000 1.121 144 A CA -0.196 51.520 52.037 -0.534 0.000 0.800 144 A CB 0.419 19.299 19.000 -0.200 0.000 1.052 144 A HN 0.721 nan 8.150 nan 0.000 0.493 145 E N 1.195 121.273 120.200 -0.203 0.000 2.576 145 E HA 0.068 4.451 4.350 0.053 0.000 0.214 145 E C -0.332 176.406 176.600 0.230 0.000 0.859 145 E CA 0.289 56.706 56.400 0.028 0.000 1.399 145 E CB 0.537 30.289 29.700 0.087 0.000 1.374 145 E HN 0.895 nan 8.360 nan 0.000 0.718 146 W N 0.689 122.060 121.300 0.119 0.000 3.031 146 W HA 0.737 5.432 4.660 0.058 0.000 0.337 146 W C -1.440 175.166 176.519 0.145 0.000 1.187 146 W CA -0.919 56.522 57.345 0.159 0.000 1.166 146 W CB 0.899 30.497 29.460 0.231 0.000 1.437 146 W HN -0.294 nan 8.180 nan 0.000 0.551 147 L N 2.468 123.999 121.223 0.512 0.000 2.464 147 L HA 0.797 5.169 4.340 0.053 0.000 0.266 147 L C -0.440 176.691 176.870 0.435 0.000 0.965 147 L CA -0.671 54.380 54.840 0.351 0.000 0.833 147 L CB 1.811 44.005 42.059 0.224 0.000 1.296 147 L HN 0.737 nan 8.230 nan 0.000 0.405 148 A N 2.851 125.957 122.820 0.477 0.000 2.594 148 A HA 0.851 5.203 4.320 0.053 0.000 0.295 148 A C -1.597 176.263 177.584 0.460 0.000 1.071 148 A CA -0.491 51.844 52.037 0.497 0.000 0.685 148 A CB 2.140 21.595 19.000 0.758 0.000 1.285 148 A HN 0.292 nan 8.150 nan 0.000 0.405 149 V N 1.250 121.386 119.914 0.370 0.000 2.555 149 V HA 0.781 4.933 4.120 0.053 0.000 0.302 149 V C -0.156 176.093 176.094 0.258 0.000 1.038 149 V CA -0.488 62.031 62.300 0.365 0.000 0.887 149 V CB 1.593 33.652 31.823 0.393 0.000 0.991 149 V HN 1.024 nan 8.190 nan 0.000 0.434 150 K N 2.724 123.237 120.400 0.187 0.000 2.550 150 K HA 0.397 4.749 4.320 0.053 0.000 0.252 150 K C -0.861 175.703 176.600 -0.059 0.000 0.943 150 K CA -0.492 55.635 56.287 -0.267 0.000 0.806 150 K CB 1.611 33.507 32.500 -1.007 0.000 1.289 150 K HN 0.578 nan 8.250 nan 0.000 0.435 151 D N 4.074 124.419 120.400 -0.091 0.000 2.751 151 D HA -0.191 4.481 4.640 0.053 0.000 0.233 151 D C -0.737 175.557 176.300 -0.010 0.000 1.149 151 D CA 1.870 55.851 54.000 -0.031 0.000 0.682 151 D CB -0.839 39.931 40.800 -0.049 0.000 1.068 151 D HN 0.912 nan 8.370 nan 0.000 0.429 152 E N -2.749 117.439 120.200 -0.019 0.000 3.070 152 E HA -0.286 4.096 4.350 0.053 0.000 0.285 152 E C 0.257 176.938 176.600 0.134 0.000 0.972 152 E CA 1.113 57.374 56.400 -0.233 0.000 0.915 152 E CB -0.779 28.541 29.700 -0.633 0.000 1.466 152 E HN 0.466 nan 8.360 nan 0.000 0.432 153 R N 0.166 120.825 120.500 0.266 0.000 2.740 153 R HA 0.585 4.957 4.340 0.053 0.000 0.282 153 R C -0.981 175.407 176.300 0.146 0.000 0.969 153 R CA -1.042 55.191 56.100 0.222 0.000 0.918 153 R CB 1.283 31.611 30.300 0.047 0.000 1.175 153 R HN 0.020 nan 8.270 nan 0.000 0.464 154 L N 3.081 124.144 121.223 -0.267 0.000 2.276 154 L HA 0.353 4.725 4.340 0.053 0.000 0.286 154 L C -1.385 175.357 176.870 -0.213 0.000 1.061 154 L CA -0.018 54.596 54.840 -0.376 0.000 0.807 154 L CB 0.376 41.910 42.059 -0.874 0.000 1.177 154 L HN 0.492 nan 8.230 nan 0.000 0.429 155 Y N 4.129 124.442 120.300 0.022 0.000 2.313 155 Y HA 0.546 5.128 4.550 0.054 0.000 0.332 155 Y C -0.104 175.724 175.900 -0.120 0.000 1.071 155 Y CA -0.469 57.648 58.100 0.029 0.000 1.169 155 Y CB 1.591 40.275 38.460 0.373 0.000 1.192 155 Y HN 0.302 nan 8.280 nan 0.000 0.487 156 V N 3.614 123.367 119.914 -0.269 0.000 2.409 156 V HA 0.690 4.842 4.120 0.053 0.000 0.290 156 V C 0.135 175.888 176.094 -0.568 0.000 1.017 156 V CA -0.663 61.431 62.300 -0.342 0.000 0.841 156 V CB 1.115 32.826 31.823 -0.187 0.000 1.003 156 V HN 0.930 nan 8.190 nan 0.000 0.426 157 G N 2.327 110.386 108.800 -1.236 0.000 2.600 157 G HA2 0.813 4.806 3.960 0.053 0.000 0.303 157 G HA3 0.813 4.806 3.960 0.053 0.000 0.303 157 G C -0.159 174.211 174.900 -0.884 0.000 1.253 157 G CA -0.149 44.159 45.100 -1.320 0.000 0.974 157 G HN 0.931 nan 8.290 nan 0.000 0.483 158 G N -1.521 107.053 108.800 -0.376 0.000 2.971 158 G HA2 0.434 4.426 3.960 0.053 0.000 0.235 158 G HA3 0.434 4.426 3.960 0.053 0.000 0.235 158 G C 1.068 176.014 174.900 0.076 0.000 1.351 158 G CA -0.795 44.151 45.100 -0.258 0.000 1.039 158 G HN 0.530 nan 8.290 nan 0.000 0.563 159 L N 0.307 121.553 121.223 0.040 0.000 2.127 159 L HA 0.031 4.403 4.340 0.053 0.000 0.211 159 L C 2.235 179.114 176.870 0.015 0.000 1.089 159 L CA 1.399 56.294 54.840 0.092 0.000 0.757 159 L CB -0.550 41.530 42.059 0.035 0.000 0.899 159 L HN 0.971 nan 8.230 nan 0.000 0.434 160 G N 0.672 109.348 108.800 -0.207 0.000 2.132 160 G HA2 -0.274 3.718 3.960 0.053 0.000 0.234 160 G HA3 -0.274 3.718 3.960 0.053 0.000 0.234 160 G C 0.175 174.828 174.900 -0.412 0.000 0.989 160 G CA 0.589 45.173 45.100 -0.859 0.000 0.676 160 G HN 0.533 nan 8.290 nan 0.000 0.522 161 K N -0.509 119.799 120.400 -0.153 0.000 2.349 161 K HA 0.735 5.087 4.320 0.053 0.000 0.243 161 K C -0.434 176.155 176.600 -0.019 0.000 1.058 161 K CA -1.083 55.161 56.287 -0.071 0.000 0.871 161 K CB 1.496 33.927 32.500 -0.115 0.000 1.337 161 K HN 0.080 nan 8.250 nan 0.000 0.469 162 E N 1.113 121.308 120.200 -0.009 0.000 2.344 162 E HA -0.020 4.363 4.350 0.053 0.000 0.270 162 E C -0.866 175.733 176.600 -0.002 0.000 1.021 162 E CA -0.545 55.879 56.400 0.040 0.000 0.887 162 E CB 0.484 30.206 29.700 0.036 0.000 0.997 162 E HN 0.367 nan 8.360 nan 0.000 0.429 163 W N 5.291 126.523 121.300 -0.113 0.000 2.443 163 W HA -0.070 4.625 4.660 0.058 0.000 0.335 163 W C -0.171 176.259 176.519 -0.147 0.000 1.382 163 W CA 0.542 57.796 57.345 -0.151 0.000 1.305 163 W CB 0.425 29.826 29.460 -0.099 0.000 1.283 163 W HN 0.602 nan 8.180 nan 0.000 0.567 164 T N 2.277 116.421 114.554 -0.682 0.000 2.919 164 T HA 0.484 4.866 4.350 0.053 0.000 0.282 164 T C 0.598 174.982 174.700 -0.528 0.000 1.020 164 T CA -0.665 61.156 62.100 -0.465 0.000 0.994 164 T CB 1.417 70.064 68.868 -0.368 0.000 1.180 164 T HN 0.297 nan 8.240 nan 0.000 0.566 165 T N 0.980 115.395 114.554 -0.232 0.000 2.681 165 T HA 0.209 4.592 4.350 0.053 0.000 0.333 165 T C 1.858 176.486 174.700 -0.119 0.000 1.049 165 T CA 0.219 62.235 62.100 -0.140 0.000 1.002 165 T CB -0.188 68.655 68.868 -0.043 0.000 1.161 165 T HN 0.966 nan 8.240 nan 0.000 0.519 166 T N -2.289 112.246 114.554 -0.031 0.000 3.088 166 T HA -0.021 4.361 4.350 0.053 0.000 0.259 166 T C 1.720 176.438 174.700 0.030 0.000 1.122 166 T CA 0.937 63.063 62.100 0.043 0.000 1.095 166 T CB -0.766 68.109 68.868 0.011 0.000 0.930 166 T HN 0.716 nan 8.240 nan 0.000 0.508 167 T N -2.896 111.667 114.554 0.015 0.000 3.034 167 T HA 0.565 4.948 4.350 0.053 0.000 0.248 167 T C 1.862 176.574 174.700 0.019 0.000 1.040 167 T CA 0.695 62.794 62.100 -0.001 0.000 1.107 167 T CB 0.089 68.954 68.868 -0.004 0.000 0.932 167 T HN 0.651 nan 8.240 nan 0.000 0.474 168 G N 0.916 109.736 108.800 0.033 0.000 3.302 168 G HA2 -0.037 3.955 3.960 0.053 0.000 0.216 168 G HA3 -0.037 3.955 3.960 0.053 0.000 0.216 168 G C -0.708 174.189 174.900 -0.005 0.000 1.008 168 G CA -0.353 44.772 45.100 0.041 0.000 0.852 168 G HN 0.489 nan 8.290 nan 0.000 0.485 169 D N 1.772 122.165 120.400 -0.011 0.000 2.487 169 D HA 0.388 5.060 4.640 0.053 0.000 0.243 169 D C 0.923 177.207 176.300 -0.027 0.000 1.154 169 D CA 0.175 54.169 54.000 -0.010 0.000 0.876 169 D CB 1.658 42.458 40.800 0.000 0.000 1.161 169 D HN 0.222 nan 8.370 nan 0.000 0.478 170 V N 3.276 123.183 119.914 -0.012 0.000 2.673 170 V HA 0.013 4.165 4.120 0.053 0.000 0.303 170 V C 1.150 177.260 176.094 0.026 0.000 1.046 170 V CA 0.092 62.389 62.300 -0.005 0.000 1.126 170 V CB 1.290 33.121 31.823 0.014 0.000 0.934 170 V HN 0.458 nan 8.190 nan 0.000 0.487 171 V N 3.022 122.973 119.914 0.061 0.000 3.264 171 V HA 0.242 4.394 4.120 0.053 0.000 0.217 171 V C 0.150 176.314 176.094 0.117 0.000 1.236 171 V CA 0.722 63.088 62.300 0.111 0.000 1.287 171 V CB 0.715 32.658 31.823 0.199 0.000 1.241 171 V HN 1.053 nan 8.190 nan 0.000 0.518 172 N N -0.831 117.969 118.700 0.166 0.000 2.357 172 N HA 0.318 5.090 4.740 0.053 0.000 0.284 172 N C -0.460 175.140 175.510 0.151 0.000 1.236 172 N CA -0.632 52.492 53.050 0.123 0.000 0.774 172 N CB 1.889 40.412 38.487 0.060 0.000 1.534 172 N HN 0.108 nan 8.380 nan 0.000 0.478 173 E N -0.611 119.678 120.200 0.149 0.000 2.444 173 E HA 0.160 4.542 4.350 0.053 0.000 0.191 173 E C 0.261 177.050 176.600 0.315 0.000 1.041 173 E CA -0.190 56.342 56.400 0.220 0.000 0.883 173 E CB -0.069 29.778 29.700 0.244 0.000 1.024 173 E HN 0.460 nan 8.360 nan 0.000 0.470 174 N N 1.018 119.831 118.700 0.187 0.000 2.061 174 N HA -0.151 4.621 4.740 0.053 0.000 0.193 174 N C -1.173 174.535 175.510 0.330 0.000 1.030 174 N CA 1.272 54.419 53.050 0.161 0.000 0.856 174 N CB -1.390 37.088 38.487 -0.016 0.000 1.023 174 N HN 0.291 nan 8.380 nan 0.000 0.424 175 P HA -0.079 nan 4.420 nan 0.000 0.222 175 P C 0.476 177.923 177.300 0.244 0.000 1.147 175 P CA 1.069 64.278 63.100 0.181 0.000 0.790 175 P CB -0.142 31.622 31.700 0.106 0.000 0.780 176 E N -2.200 118.181 120.200 0.301 0.000 2.403 176 E HA -0.009 4.373 4.350 0.053 0.000 0.188 176 E C -0.340 176.478 176.600 0.363 0.000 1.056 176 E CA -0.290 56.353 56.400 0.404 0.000 0.892 176 E CB -0.335 29.585 29.700 0.365 0.000 1.049 176 E HN 0.247 nan 8.360 nan 0.000 0.465 177 W N 1.005 122.416 121.300 0.185 0.000 2.381 177 W HA 0.367 5.061 4.660 0.057 0.000 0.329 177 W C -0.203 176.231 176.519 -0.143 0.000 1.157 177 W CA -0.425 56.933 57.345 0.021 0.000 1.240 177 W CB 1.327 30.756 29.460 -0.052 0.000 1.199 177 W HN -0.246 nan 8.180 nan 0.000 0.579 178 V N 3.715 123.492 119.914 -0.228 0.000 2.540 178 V HA 0.319 4.471 4.120 0.053 0.000 0.302 178 V C -0.465 175.392 176.094 -0.395 0.000 1.035 178 V CA -1.379 60.613 62.300 -0.514 0.000 0.873 178 V CB 1.617 32.748 31.823 -1.153 0.000 0.992 178 V HN 0.190 nan 8.190 nan 0.000 0.428 179 K N 3.619 123.724 120.400 -0.492 0.000 2.248 179 K HA 0.546 4.898 4.320 0.053 0.000 0.281 179 K C -0.757 175.529 176.600 -0.522 0.000 1.054 179 K CA -0.251 55.716 56.287 -0.534 0.000 0.903 179 K CB 1.407 33.544 32.500 -0.606 0.000 1.077 179 K HN 0.420 nan 8.250 nan 0.000 0.474 180 V N 3.844 123.440 119.914 -0.531 0.000 2.370 180 V HA 0.408 4.560 4.120 0.053 0.000 0.283 180 V C -0.396 175.417 176.094 -0.468 0.000 1.023 180 V CA -0.999 60.930 62.300 -0.619 0.000 0.857 180 V CB 1.586 33.050 31.823 -0.598 0.000 0.985 180 V HN 0.357 nan 8.190 nan 0.000 0.443 181 V N 4.185 123.845 119.914 -0.423 0.000 2.444 181 V HA 0.647 4.799 4.120 0.053 0.000 0.294 181 V C 0.901 176.918 176.094 -0.127 0.000 1.022 181 V CA -0.347 61.756 62.300 -0.328 0.000 0.850 181 V CB 1.505 33.083 31.823 -0.409 0.000 0.992 181 V HN 0.949 nan 8.190 nan 0.000 0.426 182 G N 2.616 111.382 108.800 -0.056 0.000 2.684 182 G HA2 0.129 4.121 3.960 0.053 0.000 0.255 182 G HA3 0.129 4.121 3.960 0.053 0.000 0.255 182 G C 0.343 175.482 174.900 0.399 0.000 1.219 182 G CA 0.240 45.406 45.100 0.110 0.000 0.901 182 G HN 0.990 nan 8.290 nan 0.000 0.548 183 Y N -2.240 118.332 120.300 0.453 0.000 2.523 183 Y HA 0.391 4.973 4.550 0.053 0.000 0.279 183 Y C 1.938 178.148 175.900 0.517 0.000 1.139 183 Y CA 0.303 58.755 58.100 0.587 0.000 1.296 183 Y CB 0.313 38.954 38.460 0.301 0.000 1.045 183 Y HN 0.185 nan 8.280 nan 0.000 0.538 184 K N 0.907 121.310 120.400 0.005 0.000 2.374 184 K HA 0.282 4.634 4.320 0.053 0.000 0.196 184 K C 1.041 177.745 176.600 0.174 0.000 1.023 184 K CA 0.602 56.943 56.287 0.090 0.000 1.103 184 K CB 0.293 32.700 32.500 -0.155 0.000 0.848 184 K HN 0.616 nan 8.250 nan 0.000 0.528 185 G N 1.545 110.431 108.800 0.143 0.000 2.140 185 G HA2 -0.203 3.789 3.960 0.053 0.000 0.211 185 G HA3 -0.203 3.789 3.960 0.053 0.000 0.211 185 G C -0.118 174.602 174.900 -0.300 0.000 1.013 185 G CA -0.039 44.894 45.100 -0.279 0.000 0.705 185 G HN 0.172 nan 8.290 nan 0.000 0.508 186 S N -0.768 114.812 115.700 -0.201 0.000 2.565 186 S HA 0.590 5.092 4.470 0.053 0.000 0.276 186 S C 0.507 174.950 174.600 -0.262 0.000 1.326 186 S CA -0.210 57.868 58.200 -0.203 0.000 1.045 186 S CB 1.907 65.017 63.200 -0.150 0.000 0.918 186 S HN 0.753 nan 8.310 nan 0.000 0.505 187 V N 3.773 123.519 119.914 -0.281 0.000 2.495 187 V HA 0.451 4.603 4.120 0.053 0.000 0.298 187 V C -0.650 175.225 176.094 -0.364 0.000 1.031 187 V CA -0.856 61.210 62.300 -0.390 0.000 0.871 187 V CB 1.976 33.503 31.823 -0.493 0.000 0.988 187 V HN 0.737 nan 8.190 nan 0.000 0.432 188 D N 2.144 122.304 120.400 -0.401 0.000 2.375 188 D HA 0.411 5.084 4.640 0.053 0.000 0.247 188 D C -0.621 175.446 176.300 -0.388 0.000 1.061 188 D CA -0.386 53.452 54.000 -0.271 0.000 0.834 188 D CB 1.485 42.191 40.800 -0.156 0.000 1.247 188 D HN 0.596 nan 8.370 nan 0.000 0.489 189 H N 1.113 120.140 119.070 -0.071 0.000 2.519 189 H HA 0.326 4.913 4.556 0.051 0.000 0.316 189 H C -0.216 175.240 175.328 0.212 0.000 1.065 189 H CA -0.222 55.843 56.048 0.029 0.000 1.264 189 H CB 2.116 31.870 29.762 -0.012 0.000 1.413 189 H HN 0.351 nan 8.280 nan 0.000 0.465 190 E N 2.554 122.866 120.200 0.187 0.000 2.212 190 E HA 0.110 4.492 4.350 0.053 0.000 0.268 190 E C -0.838 175.614 176.600 -0.247 0.000 0.902 190 E CA -0.979 55.441 56.400 0.034 0.000 0.779 190 E CB 1.745 31.496 29.700 0.085 0.000 1.172 190 E HN 0.485 nan 8.360 nan 0.000 0.409 191 N N 3.453 121.881 118.700 -0.454 0.000 2.437 191 N HA 0.146 4.918 4.740 0.053 0.000 0.259 191 N C -0.965 174.408 175.510 -0.229 0.000 0.983 191 N CA -0.286 52.239 53.050 -0.875 0.000 0.937 191 N CB 0.438 38.222 38.487 -1.172 0.000 1.122 191 N HN 0.488 nan 8.380 nan 0.000 0.499 192 W N 3.239 124.209 121.300 -0.550 0.000 2.991 192 W HA 0.276 4.971 4.660 0.057 0.000 0.391 192 W C 1.432 177.769 176.519 -0.304 0.000 1.054 192 W CA -0.415 56.648 57.345 -0.470 0.000 1.856 192 W CB -0.511 28.603 29.460 -0.577 0.000 1.132 192 W HN 0.369 nan 8.180 nan 0.000 0.601 193 V N 0.613 120.511 119.914 -0.026 0.000 2.250 193 V HA -0.404 3.748 4.120 0.053 0.000 0.250 193 V C 2.206 178.286 176.094 -0.024 0.000 1.060 193 V CA 2.792 65.115 62.300 0.038 0.000 1.030 193 V CB -1.229 30.599 31.823 0.009 0.000 0.643 193 V HN 0.138 nan 8.190 nan 0.000 0.445 194 S N 0.658 116.284 115.700 -0.125 0.000 2.359 194 S HA -0.227 4.275 4.470 0.053 0.000 0.224 194 S C 1.789 176.237 174.600 -0.254 0.000 1.035 194 S CA 1.690 59.796 58.200 -0.157 0.000 1.018 194 S CB -0.619 62.481 63.200 -0.168 0.000 0.876 194 S HN 0.663 nan 8.310 nan 0.000 0.448 195 N N 0.954 119.334 118.700 -0.533 0.000 2.084 195 N HA -0.075 4.697 4.740 0.053 0.000 0.190 195 N C 1.575 176.757 175.510 -0.548 0.000 1.030 195 N CA 1.388 53.885 53.050 -0.922 0.000 0.849 195 N CB -0.674 36.488 38.487 -2.210 0.000 1.012 195 N HN 0.409 nan 8.380 nan 0.000 0.423 196 Y N 1.979 122.096 120.300 -0.305 0.000 2.224 196 Y HA -0.060 4.522 4.550 0.053 0.000 0.289 196 Y C 2.187 178.068 175.900 -0.032 0.000 1.146 196 Y CA 0.646 58.678 58.100 -0.114 0.000 1.182 196 Y CB -0.684 37.796 38.460 0.033 0.000 0.983 196 Y HN 0.107 nan 8.280 nan 0.000 0.524 197 N N -0.050 118.717 118.700 0.112 0.000 2.069 197 N HA -0.187 4.585 4.740 0.053 0.000 0.191 197 N C 2.079 177.613 175.510 0.039 0.000 1.031 197 N CA 1.417 54.508 53.050 0.067 0.000 0.852 197 N CB -0.733 37.774 38.487 0.033 0.000 1.018 197 N HN 0.372 nan 8.380 nan 0.000 0.423 198 A N 1.512 124.330 122.820 -0.004 0.000 1.892 198 A HA -0.123 4.230 4.320 0.053 0.000 0.218 198 A C 2.447 180.056 177.584 0.042 0.000 1.188 198 A CA 1.209 53.254 52.037 0.013 0.000 0.631 198 A CB -0.909 18.099 19.000 0.013 0.000 0.822 198 A HN 0.237 nan 8.150 nan 0.000 0.447 199 L N -0.946 120.304 121.223 0.046 0.000 2.046 199 L HA -0.202 4.170 4.340 0.053 0.000 0.208 199 L C 2.831 179.763 176.870 0.104 0.000 1.077 199 L CA 1.659 56.542 54.840 0.072 0.000 0.747 199 L CB -0.590 41.484 42.059 0.024 0.000 0.896 199 L HN 0.476 nan 8.230 nan 0.000 0.432 200 R N 0.978 121.551 120.500 0.122 0.000 2.097 200 R HA -0.244 4.128 4.340 0.053 0.000 0.236 200 R C 2.249 178.586 176.300 0.062 0.000 1.135 200 R CA 2.080 58.237 56.100 0.096 0.000 0.934 200 R CB -0.553 29.811 30.300 0.105 0.000 0.846 200 R HN 0.333 nan 8.270 nan 0.000 0.431 201 A N 0.834 123.686 122.820 0.054 0.000 1.917 201 A HA -0.165 4.187 4.320 0.053 0.000 0.219 201 A C 2.437 180.041 177.584 0.034 0.000 1.182 201 A CA 2.320 54.380 52.037 0.038 0.000 0.633 201 A CB -0.851 18.168 19.000 0.032 0.000 0.819 201 A HN 0.622 nan 8.150 nan 0.000 0.448 202 A N -0.695 122.148 122.820 0.038 0.000 2.015 202 A HA 0.302 4.654 4.320 0.053 0.000 0.219 202 A C 2.253 179.856 177.584 0.032 0.000 1.163 202 A CA 1.581 53.636 52.037 0.030 0.000 0.646 202 A CB -0.686 18.332 19.000 0.029 0.000 0.806 202 A HN 1.110 nan 8.150 nan 0.000 0.448 203 A N -1.230 121.616 122.820 0.043 0.000 2.235 203 A HA 0.400 4.752 4.320 0.053 0.000 0.208 203 A C 1.659 179.267 177.584 0.040 0.000 1.172 203 A CA 1.050 53.114 52.037 0.045 0.000 0.786 203 A CB -1.077 17.955 19.000 0.053 0.000 0.804 203 A HN 1.858 nan 8.150 nan 0.000 0.479 204 G N -0.348 108.471 108.800 0.033 0.000 2.298 204 G HA2 -0.186 3.806 3.960 0.053 0.000 0.287 204 G HA3 -0.186 3.806 3.960 0.053 0.000 0.287 204 G C -0.141 174.769 174.900 0.018 0.000 1.075 204 G CA 0.348 45.463 45.100 0.026 0.000 0.960 204 G HN 0.344 nan 8.290 nan 0.000 0.502 205 I N -0.340 120.239 120.570 0.016 0.000 2.460 205 I HA 0.429 4.631 4.170 0.053 0.000 0.298 205 I C 0.457 176.583 176.117 0.015 0.000 0.989 205 I CA -0.384 60.918 61.300 0.002 0.000 1.173 205 I CB 1.746 39.739 38.000 -0.011 0.000 1.338 205 I HN 0.263 nan 8.210 nan 0.000 0.456 206 Q N 5.788 125.596 119.800 0.013 0.000 2.377 206 Q HA 0.443 4.815 4.340 0.053 0.000 0.271 206 Q C -2.433 173.588 176.000 0.035 0.000 1.077 206 Q CA -1.812 54.006 55.803 0.024 0.000 0.820 206 Q CB 2.616 31.366 28.738 0.019 0.000 1.347 206 Q HN 0.340 nan 8.270 nan 0.000 0.444 207 P HA 0.046 nan 4.420 nan 0.000 0.268 207 P C -2.111 175.220 177.300 0.052 0.000 1.205 207 P CA -0.899 62.239 63.100 0.064 0.000 0.771 207 P CB 0.209 31.946 31.700 0.062 0.000 0.858 208 P HA 0.123 nan 4.420 nan 0.000 0.256 208 P C 0.828 178.226 177.300 0.164 0.000 1.384 208 P CA 0.081 63.241 63.100 0.101 0.000 0.879 208 P CB 0.015 31.767 31.700 0.087 0.000 1.403 209 G N 0.588 109.449 108.800 0.101 0.000 2.683 209 G HA2 0.377 4.369 3.960 0.053 0.000 0.260 209 G HA3 0.377 4.369 3.960 0.053 0.000 0.260 209 G C -0.692 174.298 174.900 0.150 0.000 1.238 209 G CA -0.144 44.977 45.100 0.036 0.000 0.934 209 G HN 0.336 nan 8.290 nan 0.000 0.534 210 Y N -3.316 117.003 120.300 0.031 0.000 2.818 210 Y HA 0.698 5.281 4.550 0.054 0.000 0.341 210 Y C -1.232 174.671 175.900 0.006 0.000 1.283 210 Y CA -1.581 56.533 58.100 0.022 0.000 1.075 210 Y CB 0.909 39.382 38.460 0.022 0.000 1.370 210 Y HN 0.501 nan 8.280 nan 0.000 0.448 211 L N 1.598 122.931 121.223 0.183 0.000 2.327 211 L HA 0.727 5.100 4.340 0.053 0.000 0.258 211 L C -1.199 175.718 176.870 0.078 0.000 1.024 211 L CA -1.037 53.824 54.840 0.036 0.000 0.825 211 L CB 2.675 44.657 42.059 -0.127 0.000 1.386 211 L HN 0.636 nan 8.230 nan 0.000 0.417 212 I N 0.583 121.123 120.570 -0.049 0.000 2.500 212 I HA 0.284 4.487 4.170 0.053 0.000 0.286 212 I C -1.024 175.051 176.117 -0.069 0.000 1.063 212 I CA -0.493 60.805 61.300 -0.005 0.000 1.062 212 I CB 1.463 39.551 38.000 0.147 0.000 1.223 212 I HN 0.469 nan 8.210 nan 0.000 0.435 213 H N 6.256 125.458 119.070 0.220 0.000 2.517 213 H HA 0.342 4.930 4.556 0.053 0.000 0.317 213 H C -0.210 175.365 175.328 0.411 0.000 1.080 213 H CA -0.184 56.058 56.048 0.322 0.000 1.301 213 H CB 2.038 32.020 29.762 0.367 0.000 1.425 213 H HN 0.622 nan 8.280 nan 0.000 0.471 214 E N 1.415 121.915 120.200 0.500 0.000 2.630 214 E HA 0.101 4.483 4.350 0.053 0.000 0.218 214 E C -0.311 176.595 176.600 0.511 0.000 0.977 214 E CA -0.143 56.542 56.400 0.476 0.000 1.038 214 E CB 0.853 30.758 29.700 0.342 0.000 1.051 214 E HN 0.604 nan 8.360 nan 0.000 0.487 215 S N -0.457 115.543 115.700 0.499 0.000 2.570 215 S HA 0.846 5.348 4.470 0.053 0.000 0.270 215 S C -0.931 173.776 174.600 0.179 0.000 1.149 215 S CA -0.712 57.735 58.200 0.412 0.000 0.837 215 S CB 2.419 65.892 63.200 0.454 0.000 1.124 215 S HN 0.058 nan 8.310 nan 0.000 0.465 216 A N 0.089 122.863 122.820 -0.076 0.000 2.594 216 A HA 0.876 5.228 4.320 0.053 0.000 0.291 216 A C -1.206 176.232 177.584 -0.243 0.000 1.105 216 A CA -0.761 51.062 52.037 -0.357 0.000 0.694 216 A CB 1.281 19.621 19.000 -1.099 0.000 1.291 216 A HN 1.312 nan 8.150 nan 0.000 0.410 217 C N 0.489 119.747 119.300 -0.069 0.000 2.686 217 C HA 0.620 5.112 4.460 0.053 0.000 0.318 217 C C -0.952 174.201 174.990 0.272 0.000 1.160 217 C CA -0.611 58.451 59.018 0.074 0.000 1.396 217 C CB 1.211 28.876 27.740 -0.124 0.000 1.924 217 C HN 0.821 nan 8.230 nan 0.000 0.471 218 W N 3.364 124.565 121.300 -0.165 0.000 2.335 218 W HA 0.450 5.142 4.660 0.054 0.000 0.306 218 W C -0.133 176.258 176.519 -0.213 0.000 1.216 218 W CA 0.193 57.193 57.345 -0.577 0.000 1.237 218 W CB 1.387 30.299 29.460 -0.913 0.000 1.243 218 W HN 0.655 nan 8.180 nan 0.000 0.493 219 S N 5.114 120.323 115.700 -0.819 0.000 2.399 219 S HA 0.023 4.525 4.470 0.053 0.000 0.301 219 S C 0.909 174.700 174.600 -1.348 0.000 1.093 219 S CA -0.325 57.320 58.200 -0.925 0.000 1.077 219 S CB 0.515 63.278 63.200 -0.728 0.000 0.980 219 S HN 0.526 nan 8.310 nan 0.000 0.494 220 D N 3.707 123.573 120.400 -0.890 0.000 2.097 220 D HA -0.085 4.587 4.640 0.053 0.000 0.195 220 D C 1.750 177.819 176.300 -0.384 0.000 0.989 220 D CA 1.471 55.183 54.000 -0.480 0.000 0.827 220 D CB -0.223 40.498 40.800 -0.132 0.000 0.966 220 D HN 0.585 nan 8.370 nan 0.000 0.456 221 T N 0.732 115.061 114.554 -0.375 0.000 2.759 221 T HA -0.083 4.299 4.350 0.053 0.000 0.269 221 T C 1.930 176.454 174.700 -0.294 0.000 1.042 221 T CA 0.749 62.675 62.100 -0.290 0.000 1.140 221 T CB -0.028 68.668 68.868 -0.287 0.000 0.864 221 T HN 0.155 nan 8.240 nan 0.000 0.455 222 L N 0.043 121.031 121.223 -0.391 0.000 2.616 222 L HA 0.242 4.614 4.340 0.053 0.000 0.229 222 L C 0.423 177.085 176.870 -0.347 0.000 1.110 222 L CA -0.012 54.649 54.840 -0.299 0.000 0.884 222 L CB -0.336 41.595 42.059 -0.214 0.000 1.115 222 L HN 0.206 nan 8.230 nan 0.000 0.481 223 Q N 1.699 121.173 119.800 -0.543 0.000 2.431 223 Q HA -0.194 4.178 4.340 0.053 0.000 0.344 223 Q C -0.495 175.113 176.000 -0.653 0.000 1.384 223 Q CA 0.706 56.106 55.803 -0.673 0.000 0.984 223 Q CB -1.152 27.494 28.738 -0.153 0.000 1.204 223 Q HN 0.508 nan 8.270 nan 0.000 0.392 224 R N -0.353 119.621 120.500 -0.876 0.000 2.744 224 R HA 0.404 4.776 4.340 0.053 0.000 0.279 224 R C -0.848 175.155 176.300 -0.495 0.000 0.977 224 R CA -0.796 54.988 56.100 -0.526 0.000 0.906 224 R CB 0.985 31.025 30.300 -0.433 0.000 1.197 224 R HN 0.124 nan 8.270 nan 0.000 0.463 225 W N 1.715 122.913 121.300 -0.171 0.000 2.218 225 W HA 0.279 4.971 4.660 0.053 0.000 0.326 225 W C -0.121 176.158 176.519 -0.400 0.000 1.276 225 W CA 0.100 57.359 57.345 -0.143 0.000 1.210 225 W CB 0.509 29.890 29.460 -0.131 0.000 1.143 225 W HN 0.358 nan 8.180 nan 0.000 0.563 226 F N 2.234 122.132 119.950 -0.087 0.000 2.546 226 F HA 0.620 5.179 4.527 0.053 0.000 0.320 226 F C -0.544 175.018 175.800 -0.396 0.000 1.076 226 F CA -0.921 57.047 58.000 -0.054 0.000 0.928 226 F CB 1.228 40.356 39.000 0.215 0.000 1.189 226 F HN -0.013 nan 8.300 nan 0.000 0.465 227 F N 2.129 122.286 119.950 0.345 0.000 2.601 227 F HA 0.611 5.169 4.527 0.053 0.000 0.309 227 F C -0.917 174.933 175.800 0.083 0.000 1.089 227 F CA -0.871 57.287 58.000 0.263 0.000 0.940 227 F CB 1.909 41.033 39.000 0.207 0.000 1.273 227 F HN 0.089 nan 8.300 nan 0.000 0.450 228 L N 4.526 125.882 121.223 0.222 0.000 2.462 228 L HA 0.363 4.735 4.340 0.053 0.000 0.255 228 L C -2.544 174.480 176.870 0.256 0.000 1.076 228 L CA -1.858 52.961 54.840 -0.034 0.000 0.920 228 L CB 1.465 43.103 42.059 -0.701 0.000 1.214 228 L HN 0.246 nan 8.230 nan 0.000 0.472 229 P HA 0.012 nan 4.420 nan 0.000 0.264 229 P C 0.225 177.659 177.300 0.224 0.000 1.193 229 P CA -0.052 63.142 63.100 0.156 0.000 0.763 229 P CB 1.218 32.908 31.700 -0.016 0.000 0.810 230 R N 3.391 124.023 120.500 0.220 0.000 2.062 230 R HA -0.026 4.346 4.340 0.053 0.000 0.229 230 R C 0.348 176.752 176.300 0.174 0.000 1.128 230 R CA 0.933 57.183 56.100 0.249 0.000 0.960 230 R CB 0.230 30.677 30.300 0.245 0.000 0.855 230 R HN 0.395 nan 8.270 nan 0.000 0.432 231 R N -0.572 120.014 120.500 0.145 0.000 2.854 231 R HA 0.599 4.971 4.340 0.053 0.000 0.271 231 R C -1.307 175.028 176.300 0.057 0.000 0.996 231 R CA -0.711 55.464 56.100 0.125 0.000 0.961 231 R CB 1.959 32.390 30.300 0.218 0.000 1.182 231 R HN 0.255 nan 8.270 nan 0.000 0.479 232 A N 0.652 123.449 122.820 -0.038 0.000 2.509 232 A HA 0.477 4.829 4.320 0.053 0.000 0.282 232 A C -0.879 176.540 177.584 -0.275 0.000 1.054 232 A CA -0.556 51.389 52.037 -0.154 0.000 0.820 232 A CB 1.017 19.985 19.000 -0.054 0.000 1.333 232 A HN 0.730 nan 8.150 nan 0.000 0.409 233 S N 1.867 117.217 115.700 -0.582 0.000 2.548 233 S HA 0.499 5.001 4.470 0.053 0.000 0.286 233 S C 0.182 174.566 174.600 -0.361 0.000 1.098 233 S CA -0.619 57.308 58.200 -0.454 0.000 0.930 233 S CB 1.658 64.582 63.200 -0.461 0.000 1.070 233 S HN 0.520 nan 8.310 nan 0.000 0.480 234 Q N 1.189 120.880 119.800 -0.181 0.000 2.369 234 Q HA 0.031 4.403 4.340 0.053 0.000 0.206 234 Q C 0.457 176.418 176.000 -0.065 0.000 0.963 234 Q CA 1.005 56.748 55.803 -0.101 0.000 0.894 234 Q CB -0.246 28.457 28.738 -0.059 0.000 0.965 234 Q HN 0.952 nan 8.270 nan 0.000 0.475 235 E N -0.001 120.159 120.200 -0.067 0.000 2.249 235 E HA 0.478 4.860 4.350 0.053 0.000 0.263 235 E C -0.609 176.071 176.600 0.133 0.000 0.950 235 E CA -1.090 55.320 56.400 0.017 0.000 0.827 235 E CB 1.370 31.074 29.700 0.007 0.000 1.220 235 E HN -0.180 nan 8.360 nan 0.000 0.411 236 R N 0.768 121.354 120.500 0.144 0.000 2.619 236 R HA -0.089 4.283 4.340 0.053 0.000 0.268 236 R C -0.820 175.639 176.300 0.266 0.000 0.990 236 R CA 0.007 56.226 56.100 0.199 0.000 1.092 236 R CB 0.162 30.522 30.300 0.100 0.000 0.935 236 R HN 0.666 nan 8.270 nan 0.000 0.415 237 Y N 3.140 123.507 120.300 0.111 0.000 2.610 237 Y HA 0.083 4.665 4.550 0.054 0.000 0.332 237 Y C -0.398 175.468 175.900 -0.057 0.000 1.201 237 Y CA 1.366 59.429 58.100 -0.061 0.000 1.465 237 Y CB 0.569 38.763 38.460 -0.443 0.000 1.283 237 Y HN 0.678 nan 8.280 nan 0.000 0.563 238 S N 3.123 118.365 115.700 -0.763 0.000 2.535 238 S HA 0.201 4.703 4.470 0.053 0.000 0.272 238 S C -0.000 174.068 174.600 -0.885 0.000 1.149 238 S CA -0.390 57.430 58.200 -0.634 0.000 0.888 238 S CB 1.287 64.341 63.200 -0.244 0.000 1.110 238 S HN 0.855 nan 8.310 nan 0.000 0.463 239 E N 2.096 121.941 120.200 -0.591 0.000 2.268 239 E HA -0.113 4.270 4.350 0.053 0.000 0.195 239 E C 1.481 177.954 176.600 -0.211 0.000 0.995 239 E CA 0.923 57.095 56.400 -0.380 0.000 0.836 239 E CB -0.102 29.562 29.700 -0.060 0.000 0.763 239 E HN 0.658 nan 8.360 nan 0.000 0.491 240 K N 0.363 120.656 120.400 -0.177 0.000 2.352 240 K HA 0.012 4.364 4.320 0.053 0.000 0.194 240 K C 0.695 177.231 176.600 -0.107 0.000 1.038 240 K CA 0.558 56.781 56.287 -0.106 0.000 1.023 240 K CB 0.337 32.795 32.500 -0.070 0.000 0.840 240 K HN -0.031 nan 8.250 nan 0.000 0.519 241 D N 2.286 122.595 120.400 -0.152 0.000 2.123 241 D HA -0.139 4.533 4.640 0.053 0.000 0.200 241 D C 1.328 177.571 176.300 -0.095 0.000 0.976 241 D CA 1.230 55.161 54.000 -0.115 0.000 0.831 241 D CB -0.232 40.496 40.800 -0.120 0.000 0.974 241 D HN 0.301 nan 8.370 nan 0.000 0.469 242 D N 0.612 120.923 120.400 -0.149 0.000 2.264 242 D HA -0.105 4.567 4.640 0.053 0.000 0.208 242 D C 1.593 177.896 176.300 0.006 0.000 0.966 242 D CA 0.597 54.571 54.000 -0.045 0.000 0.864 242 D CB 0.065 40.810 40.800 -0.091 0.000 0.933 242 D HN 0.198 nan 8.370 nan 0.000 0.499 243 E N -0.478 119.709 120.200 -0.022 0.000 2.333 243 E HA -0.089 4.293 4.350 0.053 0.000 0.198 243 E C 1.050 177.655 176.600 0.009 0.000 1.007 243 E CA 0.550 56.954 56.400 0.006 0.000 0.845 243 E CB 0.177 29.874 29.700 -0.004 0.000 0.766 243 E HN 0.214 nan 8.360 nan 0.000 0.507 244 R N 0.052 120.547 120.500 -0.008 0.000 2.652 244 R HA 0.123 4.495 4.340 0.053 0.000 0.372 244 R C 0.040 176.327 176.300 -0.022 0.000 1.104 244 R CA -0.091 55.997 56.100 -0.020 0.000 1.072 244 R CB 0.619 30.899 30.300 -0.034 0.000 1.367 244 R HN -0.196 nan 8.270 nan 0.000 0.577 245 K N 0.708 121.108 120.400 0.000 0.000 2.675 245 K HA 0.182 4.535 4.320 0.053 0.000 0.213 245 K C 0.366 176.973 176.600 0.012 0.000 1.074 245 K CA -0.112 56.172 56.287 -0.005 0.000 1.172 245 K CB 0.910 33.414 32.500 0.006 0.000 0.927 245 K HN 0.210 nan 8.250 nan 0.000 0.471 246 G N 0.610 109.414 108.800 0.007 0.000 2.441 246 G HA2 0.365 4.357 3.960 0.053 0.000 0.243 246 G HA3 0.365 4.357 3.960 0.053 0.000 0.243 246 G C -0.320 174.591 174.900 0.018 0.000 1.281 246 G CA -0.227 44.883 45.100 0.018 0.000 0.854 246 G HN 0.291 nan 8.290 nan 0.000 0.560 247 A N 1.787 124.649 122.820 0.069 0.000 2.346 247 A HA 0.699 5.052 4.320 0.053 0.000 0.313 247 A C 0.438 178.124 177.584 0.171 0.000 1.140 247 A CA -0.810 51.290 52.037 0.105 0.000 0.826 247 A CB 1.298 20.375 19.000 0.127 0.000 1.332 247 A HN 0.811 nan 8.150 nan 0.000 0.457 248 N N 0.713 119.526 118.700 0.188 0.000 2.480 248 N HA 0.186 4.958 4.740 0.053 0.000 0.281 248 N C -1.215 174.441 175.510 0.243 0.000 1.381 248 N CA -0.108 53.096 53.050 0.257 0.000 0.903 248 N CB -0.079 38.504 38.487 0.159 0.000 1.274 248 N HN 0.450 nan 8.380 nan 0.000 0.505 249 L N 0.840 122.192 121.223 0.216 0.000 2.290 249 L HA 0.377 4.749 4.340 0.053 0.000 0.284 249 L C -0.521 176.377 176.870 0.047 0.000 1.078 249 L CA -0.949 53.967 54.840 0.126 0.000 0.815 249 L CB 1.214 43.347 42.059 0.124 0.000 1.162 249 L HN 0.103 nan 8.230 nan 0.000 0.435 250 L N 5.564 126.786 121.223 -0.002 0.000 2.296 250 L HA 0.618 4.990 4.340 0.053 0.000 0.286 250 L C -0.905 176.001 176.870 0.059 0.000 1.023 250 L CA -0.309 54.533 54.840 0.004 0.000 0.812 250 L CB 1.382 43.448 42.059 0.011 0.000 1.223 250 L HN 0.327 nan 8.230 nan 0.000 0.421 251 L N 3.948 125.249 121.223 0.131 0.000 2.381 251 L HA 0.758 5.130 4.340 0.053 0.000 0.268 251 L C -0.266 176.622 176.870 0.029 0.000 0.997 251 L CA -0.361 54.542 54.840 0.104 0.000 0.818 251 L CB 2.245 44.403 42.059 0.165 0.000 1.310 251 L HN 0.645 nan 8.230 nan 0.000 0.416 252 S N 0.491 116.083 115.700 -0.180 0.000 2.502 252 S HA 0.951 5.454 4.470 0.053 0.000 0.304 252 S C -0.581 173.857 174.600 -0.269 0.000 1.097 252 S CA -0.700 57.195 58.200 -0.509 0.000 1.045 252 S CB 1.926 64.492 63.200 -1.056 0.000 1.019 252 S HN 0.842 nan 8.310 nan 0.000 0.481 253 A N 2.282 124.956 122.820 -0.243 0.000 2.350 253 A HA 0.822 5.174 4.320 0.053 0.000 0.324 253 A C 0.405 177.786 177.584 -0.339 0.000 1.118 253 A CA -0.776 51.073 52.037 -0.312 0.000 0.783 253 A CB 0.909 19.553 19.000 -0.594 0.000 1.236 253 A HN 1.358 nan 8.150 nan 0.000 0.457 254 S N 2.357 117.904 115.700 -0.255 0.000 2.576 254 S HA 0.251 4.753 4.470 0.053 0.000 0.272 254 S C -1.781 172.731 174.600 -0.146 0.000 1.352 254 S CA -0.470 57.637 58.200 -0.156 0.000 1.021 254 S CB 0.191 63.336 63.200 -0.092 0.000 0.887 254 S HN 0.440 nan 8.310 nan 0.000 0.542 255 P HA -0.146 nan 4.420 nan 0.000 0.218 255 P C 0.610 178.004 177.300 0.157 0.000 1.146 255 P CA 1.728 64.921 63.100 0.156 0.000 0.820 255 P CB -0.180 31.618 31.700 0.163 0.000 0.778 256 D N -2.808 117.652 120.400 0.100 0.000 2.402 256 D HA 0.005 4.677 4.640 0.053 0.000 0.216 256 D C 0.357 176.797 176.300 0.234 0.000 1.128 256 D CA -0.796 53.301 54.000 0.161 0.000 0.833 256 D CB -1.047 39.797 40.800 0.073 0.000 0.971 256 D HN 0.117 nan 8.370 nan 0.000 0.503 257 F N -0.488 119.423 119.950 -0.065 0.000 2.973 257 F HA -0.226 4.333 4.527 0.054 0.000 0.299 257 F C 1.917 177.667 175.800 -0.083 0.000 0.737 257 F CA 0.444 58.381 58.000 -0.106 0.000 1.151 257 F CB -1.496 37.359 39.000 -0.242 0.000 1.440 257 F HN 0.285 nan 8.300 nan 0.000 0.367 258 G N -0.736 108.098 108.800 0.056 0.000 2.471 258 G HA2 -0.051 3.941 3.960 0.053 0.000 0.219 258 G HA3 -0.051 3.941 3.960 0.053 0.000 0.219 258 G C 0.037 174.936 174.900 -0.001 0.000 1.125 258 G CA 1.156 46.269 45.100 0.022 0.000 0.775 258 G HN 0.419 nan 8.290 nan 0.000 0.548 259 D N -0.039 120.345 120.400 -0.027 0.000 2.542 259 D HA 0.365 5.038 4.640 0.053 0.000 0.252 259 D C -0.680 175.580 176.300 -0.067 0.000 1.222 259 D CA -0.687 53.288 54.000 -0.042 0.000 0.895 259 D CB 0.876 41.646 40.800 -0.050 0.000 1.207 259 D HN -0.162 nan 8.370 nan 0.000 0.558 260 I N 2.950 123.494 120.570 -0.044 0.000 2.382 260 I HA 0.523 4.725 4.170 0.053 0.000 0.285 260 I C 0.173 176.263 176.117 -0.045 0.000 1.007 260 I CA -0.978 60.296 61.300 -0.043 0.000 1.142 260 I CB 0.693 38.691 38.000 -0.004 0.000 1.289 260 I HN 0.441 nan 8.210 nan 0.000 0.453 261 A N 6.809 129.586 122.820 -0.071 0.000 2.309 261 A HA 0.733 5.085 4.320 0.053 0.000 0.298 261 A C -0.253 177.302 177.584 -0.049 0.000 1.165 261 A CA -0.377 51.625 52.037 -0.059 0.000 0.821 261 A CB 0.974 19.933 19.000 -0.069 0.000 1.102 261 A HN 0.473 nan 8.150 nan 0.000 0.500 262 V N 1.732 121.615 119.914 -0.052 0.000 2.680 262 V HA 0.777 4.929 4.120 0.053 0.000 0.309 262 V C 0.246 176.245 176.094 -0.158 0.000 1.052 262 V CA -0.263 61.991 62.300 -0.077 0.000 0.908 262 V CB 1.969 33.754 31.823 -0.064 0.000 1.001 262 V HN 0.993 nan 8.190 nan 0.000 0.431 263 S N 0.954 116.520 115.700 -0.224 0.000 2.625 263 S HA 0.644 5.146 4.470 0.053 0.000 0.271 263 S C -1.621 172.746 174.600 -0.390 0.000 1.161 263 S CA -0.666 57.350 58.200 -0.307 0.000 0.820 263 S CB 1.678 64.827 63.200 -0.085 0.000 1.137 263 S HN 0.873 nan 8.310 nan 0.000 0.470 264 H N 0.255 119.343 119.070 0.030 0.000 2.505 264 H HA 0.581 5.169 4.556 0.053 0.000 0.338 264 H C -0.558 174.770 175.328 -0.000 0.000 1.057 264 H CA -0.879 55.183 56.048 0.023 0.000 1.202 264 H CB 1.332 31.110 29.762 0.027 0.000 1.466 264 H HN 0.355 nan 8.280 nan 0.000 0.499 265 V N 1.425 121.381 119.914 0.069 0.000 2.384 265 V HA 0.860 5.012 4.120 0.053 0.000 0.287 265 V C 0.836 176.985 176.094 0.093 0.000 1.020 265 V CA -0.118 62.139 62.300 -0.070 0.000 0.850 265 V CB 0.688 32.179 31.823 -0.553 0.000 0.987 265 V HN 1.149 nan 8.190 nan 0.000 0.436 266 G N 3.458 112.396 108.800 0.230 0.000 2.752 266 G HA2 0.229 4.221 3.960 0.053 0.000 0.234 266 G HA3 0.229 4.221 3.960 0.053 0.000 0.234 266 G C 0.262 175.195 174.900 0.055 0.000 1.367 266 G CA 0.054 45.276 45.100 0.204 0.000 0.879 266 G HN 2.295 nan 8.290 nan 0.000 0.563 267 A N -1.072 121.729 122.820 -0.031 0.000 2.371 267 A HA 0.611 4.963 4.320 0.053 0.000 0.257 267 A C 0.760 178.311 177.584 -0.054 0.000 1.089 267 A CA 0.367 52.369 52.037 -0.059 0.000 0.794 267 A CB 0.776 19.716 19.000 -0.099 0.000 1.029 267 A HN 1.873 nan 8.150 nan 0.000 0.488 268 V N 2.557 122.434 119.914 -0.061 0.000 2.479 268 V HA 0.155 4.307 4.120 0.053 0.000 0.281 268 V C 0.042 176.066 176.094 -0.116 0.000 1.031 268 V CA 0.153 62.413 62.300 -0.067 0.000 1.038 268 V CB 0.881 32.666 31.823 -0.062 0.000 0.981 268 V HN 0.525 nan 8.190 nan 0.000 0.478 269 V N 8.872 128.693 119.914 -0.154 0.000 2.284 269 V HA 0.235 4.387 4.120 0.053 0.000 0.274 269 V C -1.400 174.551 176.094 -0.238 0.000 1.023 269 V CA -1.220 60.922 62.300 -0.263 0.000 0.808 269 V CB 1.459 33.023 31.823 -0.433 0.000 1.035 269 V HN 0.724 nan 8.190 nan 0.000 0.445 270 P HA -0.180 nan 4.420 nan 0.000 0.217 270 P C 1.564 178.810 177.300 -0.091 0.000 1.148 270 P CA 1.864 64.899 63.100 -0.110 0.000 0.834 270 P CB 0.117 31.759 31.700 -0.096 0.000 0.783 271 T N -6.146 108.320 114.554 -0.146 0.000 3.081 271 T HA 0.001 4.384 4.350 0.053 0.000 0.255 271 T C 0.563 175.319 174.700 0.094 0.000 1.113 271 T CA 0.252 62.326 62.100 -0.043 0.000 1.082 271 T CB -0.811 68.035 68.868 -0.036 0.000 0.939 271 T HN 0.260 nan 8.240 nan 0.000 0.506 272 H N 0.399 119.425 119.070 -0.073 0.000 2.467 272 H HA 0.629 5.217 4.556 0.054 0.000 0.326 272 H C 0.112 175.373 175.328 -0.111 0.000 1.094 272 H CA -1.114 54.876 56.048 -0.096 0.000 1.253 272 H CB 1.555 31.180 29.762 -0.228 0.000 1.439 272 H HN 0.372 nan 8.280 nan 0.000 0.479 273 G N 2.224 111.064 108.800 0.066 0.000 2.591 273 G HA2 0.376 4.368 3.960 0.053 0.000 0.306 273 G HA3 0.376 4.368 3.960 0.053 0.000 0.306 273 G C -1.058 173.870 174.900 0.045 0.000 1.334 273 G CA -0.717 44.395 45.100 0.020 0.000 0.981 273 G HN 0.366 nan 8.290 nan 0.000 0.491 274 F N 1.284 121.346 119.950 0.186 0.000 2.629 274 F HA 0.174 4.732 4.527 0.053 0.000 0.377 274 F C 1.798 177.743 175.800 0.242 0.000 1.101 274 F CA 1.096 59.227 58.000 0.219 0.000 1.301 274 F CB 1.228 40.351 39.000 0.205 0.000 1.062 274 F HN 0.495 nan 8.300 nan 0.000 0.583 275 S N -0.984 114.989 115.700 0.456 0.000 2.651 275 S HA 0.337 4.840 4.470 0.053 0.000 0.259 275 S C 0.242 175.059 174.600 0.362 0.000 1.073 275 S CA 0.140 58.556 58.200 0.359 0.000 1.090 275 S CB 0.540 63.901 63.200 0.268 0.000 1.042 275 S HN 0.500 nan 8.310 nan 0.000 0.581 276 S N 0.111 116.055 115.700 0.406 0.000 2.615 276 S HA 0.826 5.328 4.470 0.053 0.000 0.269 276 S C -2.139 172.736 174.600 0.457 0.000 1.161 276 S CA -0.743 57.666 58.200 0.349 0.000 0.817 276 S CB 1.467 64.807 63.200 0.232 0.000 1.131 276 S HN 0.943 nan 8.310 nan 0.000 0.467 277 F N 0.046 120.051 119.950 0.091 0.000 2.769 277 F HA 0.802 5.362 4.527 0.054 0.000 0.313 277 F C -1.979 173.770 175.800 -0.085 0.000 1.146 277 F CA -0.928 57.061 58.000 -0.018 0.000 0.934 277 F CB 0.834 39.772 39.000 -0.102 0.000 1.283 277 F HN 0.417 nan 8.300 nan 0.000 0.443 278 K N 1.874 122.238 120.400 -0.060 0.000 2.546 278 K HA 0.420 4.772 4.320 0.053 0.000 0.264 278 K C -1.839 174.724 176.600 -0.062 0.000 0.937 278 K CA -0.588 55.630 56.287 -0.114 0.000 0.833 278 K CB 2.282 34.859 32.500 0.128 0.000 1.378 278 K HN 0.643 nan 8.250 nan 0.000 0.432 279 F N 2.009 121.987 119.950 0.047 0.000 2.495 279 F HA 0.275 4.834 4.527 0.053 0.000 0.365 279 F C 1.345 177.106 175.800 -0.066 0.000 1.090 279 F CA -0.357 57.611 58.000 -0.053 0.000 1.235 279 F CB 0.163 39.074 39.000 -0.148 0.000 1.119 279 F HN 0.237 nan 8.300 nan 0.000 0.562 280 I N 5.900 126.466 120.570 -0.007 0.000 2.662 280 I HA 0.018 4.220 4.170 0.053 0.000 0.285 280 I C -1.971 173.864 176.117 -0.470 0.000 1.161 280 I CA -1.572 59.490 61.300 -0.397 0.000 1.415 280 I CB 0.028 37.891 38.000 -0.230 0.000 1.385 280 I HN 0.317 nan 8.210 nan 0.000 0.552 281 P HA 0.105 nan 4.420 nan 0.000 0.272 281 P C -0.440 176.704 177.300 -0.261 0.000 1.230 281 P CA -0.194 62.641 63.100 -0.442 0.000 0.788 281 P CB 0.266 31.647 31.700 -0.533 0.000 0.949 282 N N -2.032 116.598 118.700 -0.117 0.000 2.735 282 N HA -0.165 4.607 4.740 0.053 0.000 0.248 282 N C -0.019 175.452 175.510 -0.065 0.000 1.083 282 N CA 1.336 54.353 53.050 -0.056 0.000 0.703 282 N CB -2.115 36.379 38.487 0.012 0.000 1.005 282 N HN 0.633 nan 8.380 nan 0.000 0.550 283 T N -5.114 109.381 114.554 -0.100 0.000 3.170 283 T HA 0.218 4.600 4.350 0.053 0.000 0.288 283 T C 0.198 174.833 174.700 -0.109 0.000 0.992 283 T CA 0.062 62.110 62.100 -0.088 0.000 0.909 283 T CB 0.537 69.355 68.868 -0.084 0.000 1.133 283 T HN 0.106 nan 8.240 nan 0.000 0.530 284 D N 1.917 122.236 120.400 -0.134 0.000 3.076 284 D HA -0.130 4.542 4.640 0.053 0.000 0.218 284 D C -0.431 175.709 176.300 -0.268 0.000 1.156 284 D CA 1.403 55.301 54.000 -0.169 0.000 0.921 284 D CB -1.504 39.221 40.800 -0.125 0.000 1.113 284 D HN 0.595 nan 8.370 nan 0.000 0.418 285 D N -0.588 119.622 120.400 -0.316 0.000 2.686 285 D HA -0.216 4.456 4.640 0.053 0.000 0.235 285 D C 1.207 177.310 176.300 -0.328 0.000 1.160 285 D CA 0.788 54.468 54.000 -0.532 0.000 0.645 285 D CB -0.563 39.471 40.800 -1.275 0.000 1.039 285 D HN 0.484 nan 8.370 nan 0.000 0.423 286 Q N -0.874 118.847 119.800 -0.131 0.000 2.352 286 Q HA 0.267 4.639 4.340 0.053 0.000 0.212 286 Q C 1.086 177.065 176.000 -0.035 0.000 0.888 286 Q CA 0.464 56.224 55.803 -0.071 0.000 0.934 286 Q CB 1.273 29.974 28.738 -0.061 0.000 1.093 286 Q HN 0.520 nan 8.270 nan 0.000 0.523 287 I N 0.722 121.278 120.570 -0.023 0.000 2.569 287 I HA 0.434 4.636 4.170 0.053 0.000 0.296 287 I C -0.466 175.566 176.117 -0.140 0.000 1.028 287 I CA -0.836 60.408 61.300 -0.093 0.000 1.082 287 I CB 2.152 40.105 38.000 -0.078 0.000 1.264 287 I HN -0.178 nan 8.210 nan 0.000 0.429 288 I N 5.526 125.846 120.570 -0.416 0.000 2.465 288 I HA 0.405 4.607 4.170 0.053 0.000 0.291 288 I C -0.694 175.093 176.117 -0.550 0.000 1.014 288 I CA -0.896 60.053 61.300 -0.585 0.000 1.093 288 I CB 2.486 39.882 38.000 -1.008 0.000 1.267 288 I HN 0.238 nan 8.210 nan 0.000 0.431 289 V N 6.211 125.995 119.914 -0.217 0.000 2.547 289 V HA 0.905 5.057 4.120 0.053 0.000 0.299 289 V C -0.395 175.715 176.094 0.027 0.000 1.040 289 V CA -0.091 62.161 62.300 -0.080 0.000 0.913 289 V CB 1.575 33.425 31.823 0.046 0.000 0.992 289 V HN 0.849 nan 8.190 nan 0.000 0.449 290 A N 6.420 129.344 122.820 0.173 0.000 2.520 290 A HA 0.816 5.169 4.320 0.053 0.000 0.298 290 A C -1.490 176.353 177.584 0.433 0.000 1.051 290 A CA -0.685 51.577 52.037 0.374 0.000 0.690 290 A CB 1.500 20.819 19.000 0.531 0.000 1.281 290 A HN 0.832 nan 8.150 nan 0.000 0.402 291 L N 1.459 122.941 121.223 0.433 0.000 2.322 291 L HA 0.559 4.931 4.340 0.053 0.000 0.279 291 L C 0.139 177.240 176.870 0.386 0.000 1.036 291 L CA -0.527 54.535 54.840 0.371 0.000 0.807 291 L CB 1.643 43.879 42.059 0.296 0.000 1.226 291 L HN 0.614 nan 8.230 nan 0.000 0.433 292 K N 1.721 122.277 120.400 0.259 0.000 2.292 292 K HA 0.487 4.839 4.320 0.053 0.000 0.257 292 K C -0.831 175.889 176.600 0.199 0.000 0.940 292 K CA -0.483 55.874 56.287 0.116 0.000 0.811 292 K CB 2.255 34.696 32.500 -0.098 0.000 1.120 292 K HN 0.733 nan 8.250 nan 0.000 0.428 293 S N 1.248 117.048 115.700 0.167 0.000 2.593 293 S HA 0.353 4.855 4.470 0.053 0.000 0.297 293 S C -0.536 174.160 174.600 0.160 0.000 1.112 293 S CA -0.945 57.349 58.200 0.157 0.000 1.043 293 S CB 1.988 65.262 63.200 0.124 0.000 1.054 293 S HN 0.667 nan 8.310 nan 0.000 0.516 294 E N 0.410 120.713 120.200 0.172 0.000 2.210 294 E HA 0.399 4.781 4.350 0.053 0.000 0.266 294 E C -1.384 175.292 176.600 0.126 0.000 0.883 294 E CA -0.531 55.992 56.400 0.206 0.000 0.761 294 E CB 1.494 31.396 29.700 0.337 0.000 1.156 294 E HN 0.746 nan 8.360 nan 0.000 0.412 295 E N 4.197 124.461 120.200 0.107 0.000 2.255 295 E HA 0.144 4.526 4.350 0.053 0.000 0.245 295 E C -0.879 175.760 176.600 0.065 0.000 0.909 295 E CA -0.499 55.943 56.400 0.071 0.000 0.747 295 E CB 0.961 30.692 29.700 0.051 0.000 1.215 295 E HN 0.574 nan 8.360 nan 0.000 0.424 296 D N 1.563 122.002 120.400 0.065 0.000 2.142 296 D HA 0.133 4.805 4.640 0.053 0.000 0.293 296 D C -0.025 176.292 176.300 0.029 0.000 1.133 296 D CA 0.019 54.049 54.000 0.050 0.000 1.023 296 D CB 0.419 41.255 40.800 0.059 0.000 1.111 296 D HN 0.308 nan 8.370 nan 0.000 0.424 297 S N -0.679 115.034 115.700 0.022 0.000 3.149 297 S HA 0.471 4.973 4.470 0.053 0.000 0.228 297 S C 0.851 175.460 174.600 0.014 0.000 1.393 297 S CA 0.247 58.454 58.200 0.013 0.000 1.224 297 S CB 0.097 63.302 63.200 0.008 0.000 1.112 297 S HN 0.639 nan 8.310 nan 0.000 0.502 298 G N 2.320 111.130 108.800 0.017 0.000 2.254 298 G HA2 -0.255 3.737 3.960 0.053 0.000 0.225 298 G HA3 -0.255 3.737 3.960 0.053 0.000 0.225 298 G C 0.091 175.002 174.900 0.018 0.000 1.003 298 G CA -0.394 44.715 45.100 0.016 0.000 0.622 298 G HN 0.652 nan 8.290 nan 0.000 0.507 299 R N 0.563 121.079 120.500 0.026 0.000 2.410 299 R HA 0.687 5.060 4.340 0.053 0.000 0.288 299 R C 0.175 176.496 176.300 0.035 0.000 1.051 299 R CA -0.215 55.902 56.100 0.029 0.000 1.021 299 R CB 1.543 31.863 30.300 0.034 0.000 1.032 299 R HN 0.807 nan 8.270 nan 0.000 0.481 300 V N -1.045 118.878 119.914 0.016 0.000 2.581 300 V HA 0.988 5.140 4.120 0.053 0.000 0.303 300 V C -0.093 175.991 176.094 -0.017 0.000 1.041 300 V CA -0.676 61.624 62.300 0.000 0.000 0.907 300 V CB 1.153 32.954 31.823 -0.037 0.000 0.994 300 V HN 1.100 nan 8.190 nan 0.000 0.442 301 A N 2.602 125.407 122.820 -0.025 0.000 2.612 301 A HA 0.910 5.262 4.320 0.053 0.000 0.293 301 A C -0.639 176.836 177.584 -0.182 0.000 1.075 301 A CA -0.515 51.443 52.037 -0.131 0.000 0.680 301 A CB 1.860 20.807 19.000 -0.088 0.000 1.279 301 A HN 1.022 nan 8.150 nan 0.000 0.411 302 S N -0.643 114.810 115.700 -0.411 0.000 2.546 302 S HA 0.819 5.321 4.470 0.053 0.000 0.274 302 S C -1.763 172.501 174.600 -0.559 0.000 1.121 302 S CA -0.243 57.816 58.200 -0.236 0.000 0.887 302 S CB 1.085 64.346 63.200 0.102 0.000 1.094 302 S HN 0.538 nan 8.310 nan 0.000 0.474 303 Y N 0.763 121.083 120.300 0.033 0.000 2.553 303 Y HA 0.680 5.262 4.550 0.054 0.000 0.347 303 Y C -0.371 175.613 175.900 0.139 0.000 1.019 303 Y CA -0.836 57.294 58.100 0.050 0.000 1.032 303 Y CB 1.338 39.769 38.460 -0.047 0.000 1.284 303 Y HN 0.585 nan 8.280 nan 0.000 0.466 304 I N 4.574 125.349 120.570 0.341 0.000 2.693 304 I HA 0.665 4.867 4.170 0.053 0.000 0.303 304 I C -0.853 175.475 176.117 0.353 0.000 1.025 304 I CA -0.864 60.639 61.300 0.338 0.000 1.086 304 I CB 1.476 39.685 38.000 0.348 0.000 1.268 304 I HN 0.799 nan 8.210 nan 0.000 0.440 305 M N 5.110 124.934 119.600 0.374 0.000 2.949 305 M HA 0.830 5.342 4.480 0.053 0.000 0.270 305 M C -2.232 174.282 176.300 0.356 0.000 1.221 305 M CA -0.733 54.830 55.300 0.439 0.000 0.818 305 M CB 1.867 34.850 32.600 0.639 0.000 1.635 305 M HN 0.582 nan 8.290 nan 0.000 0.492 306 A N 1.529 124.547 122.820 0.331 0.000 2.547 306 A HA 0.932 5.284 4.320 0.053 0.000 0.297 306 A C -1.732 175.860 177.584 0.012 0.000 1.056 306 A CA -0.599 51.458 52.037 0.033 0.000 0.688 306 A CB 1.414 20.431 19.000 0.029 0.000 1.282 306 A HN 1.243 nan 8.150 nan 0.000 0.400 307 F N -0.819 118.988 119.950 -0.239 0.000 2.668 307 F HA 0.785 5.344 4.527 0.053 0.000 0.309 307 F C 0.265 175.940 175.800 -0.209 0.000 1.117 307 F CA -0.396 57.373 58.000 -0.386 0.000 0.951 307 F CB 0.909 39.378 39.000 -0.886 0.000 1.323 307 F HN 0.692 nan 8.300 nan 0.000 0.451 308 T N -0.999 113.576 114.554 0.035 0.000 2.754 308 T HA 0.330 4.712 4.350 0.053 0.000 0.286 308 T C 0.874 175.636 174.700 0.104 0.000 0.997 308 T CA -0.716 61.397 62.100 0.021 0.000 0.982 308 T CB 0.856 69.743 68.868 0.032 0.000 1.027 308 T HN 0.795 nan 8.240 nan 0.000 0.529 309 L N 0.628 121.888 121.223 0.061 0.000 2.362 309 L HA 0.010 4.382 4.340 0.053 0.000 0.219 309 L C 1.582 178.518 176.870 0.110 0.000 1.134 309 L CA 1.598 56.496 54.840 0.096 0.000 0.807 309 L CB -0.627 41.480 42.059 0.081 0.000 0.927 309 L HN 0.865 nan 8.230 nan 0.000 0.447 310 D N -2.581 117.871 120.400 0.087 0.000 2.440 310 D HA 0.209 4.882 4.640 0.053 0.000 0.216 310 D C 1.207 177.551 176.300 0.075 0.000 1.150 310 D CA 0.502 54.546 54.000 0.073 0.000 0.832 310 D CB 0.730 41.566 40.800 0.060 0.000 0.992 310 D HN 0.101 nan 8.370 nan 0.000 0.502 311 G N 0.877 109.722 108.800 0.075 0.000 2.179 311 G HA2 -0.299 3.693 3.960 0.053 0.000 0.220 311 G HA3 -0.299 3.693 3.960 0.053 0.000 0.220 311 G C 0.217 175.178 174.900 0.101 0.000 0.990 311 G CA -0.363 44.767 45.100 0.049 0.000 0.646 311 G HN 0.419 nan 8.290 nan 0.000 0.517 312 R N 0.467 121.031 120.500 0.107 0.000 2.242 312 R HA 0.516 4.888 4.340 0.053 0.000 0.334 312 R C -0.152 176.242 176.300 0.156 0.000 1.071 312 R CA -0.574 55.620 56.100 0.157 0.000 0.922 312 R CB -0.250 30.120 30.300 0.116 0.000 1.023 312 R HN 0.075 nan 8.270 nan 0.000 0.458 313 F N 4.393 124.435 119.950 0.153 0.000 2.518 313 F HA -0.004 4.554 4.527 0.053 0.000 0.359 313 F C 1.347 177.233 175.800 0.144 0.000 1.118 313 F CA 0.078 58.191 58.000 0.190 0.000 1.287 313 F CB 0.813 39.903 39.000 0.151 0.000 1.132 313 F HN 0.446 nan 8.300 nan 0.000 0.587 314 L N 3.105 124.482 121.223 0.257 0.000 2.672 314 L HA 0.309 4.681 4.340 0.053 0.000 0.236 314 L C -0.592 176.399 176.870 0.201 0.000 1.092 314 L CA 0.078 55.026 54.840 0.179 0.000 0.887 314 L CB 0.341 42.463 42.059 0.106 0.000 1.168 314 L HN 0.429 nan 8.230 nan 0.000 0.502 315 L N 1.657 123.055 121.223 0.293 0.000 2.611 315 L HA 0.545 4.917 4.340 0.053 0.000 0.263 315 L C -2.814 174.313 176.870 0.427 0.000 0.969 315 L CA -1.280 53.727 54.840 0.279 0.000 0.894 315 L CB 2.002 44.190 42.059 0.214 0.000 1.229 315 L HN -0.277 nan 8.230 nan 0.000 0.416 316 P HA 0.094 nan 4.420 nan 0.000 0.272 316 P C -0.595 176.816 177.300 0.184 0.000 1.230 316 P CA -0.125 63.063 63.100 0.147 0.000 0.788 316 P CB 0.577 32.275 31.700 -0.003 0.000 0.949 317 E N 0.205 120.472 120.200 0.112 0.000 3.197 317 E HA -0.025 4.357 4.350 0.053 0.000 0.251 317 E C -0.407 176.317 176.600 0.207 0.000 0.912 317 E CA 1.297 57.787 56.400 0.150 0.000 0.960 317 E CB -0.398 29.288 29.700 -0.022 0.000 0.897 317 E HN 0.283 nan 8.360 nan 0.000 0.550 318 T N 4.923 119.662 114.554 0.307 0.000 2.949 318 T HA 0.159 4.541 4.350 0.053 0.000 0.300 318 T C -0.414 174.468 174.700 0.302 0.000 0.988 318 T CA -0.819 61.454 62.100 0.288 0.000 0.993 318 T CB 0.999 70.005 68.868 0.230 0.000 0.984 318 T HN 0.327 nan 8.240 nan 0.000 0.442 319 K N 2.893 123.444 120.400 0.251 0.000 2.524 319 K HA 0.079 4.431 4.320 0.053 0.000 0.279 319 K C 0.770 177.349 176.600 -0.035 0.000 0.993 319 K CA 0.419 56.641 56.287 -0.109 0.000 1.030 319 K CB 0.177 32.620 32.500 -0.095 0.000 0.891 319 K HN 0.702 nan 8.250 nan 0.000 0.488 320 I N 0.059 120.544 120.570 -0.142 0.000 4.225 320 I HA 0.422 4.624 4.170 0.053 0.000 0.327 320 I C 0.364 176.346 176.117 -0.226 0.000 1.422 320 I CA -0.474 60.729 61.300 -0.162 0.000 1.150 320 I CB 1.118 39.009 38.000 -0.182 0.000 1.192 320 I HN 0.666 nan 8.210 nan 0.000 0.440 321 G N 0.392 109.120 108.800 -0.120 0.000 2.356 321 G HA2 0.228 4.220 3.960 0.053 0.000 0.300 321 G HA3 0.228 4.220 3.960 0.053 0.000 0.300 321 G C -0.578 174.284 174.900 -0.063 0.000 1.331 321 G CA -0.144 44.954 45.100 -0.004 0.000 0.905 321 G HN -0.106 nan 8.290 nan 0.000 0.587 322 S N -0.293 115.380 115.700 -0.046 0.000 2.741 322 S HA 0.489 4.991 4.470 0.053 0.000 0.247 322 S C 0.347 174.886 174.600 -0.101 0.000 1.050 322 S CA 0.361 58.518 58.200 -0.073 0.000 1.025 322 S CB 0.210 63.391 63.200 -0.031 0.000 0.897 322 S HN 1.561 nan 8.310 nan 0.000 0.508 323 V N -1.653 118.138 119.914 -0.206 0.000 3.126 323 V HA 0.589 4.741 4.120 0.053 0.000 0.314 323 V C -0.767 175.100 176.094 -0.377 0.000 1.138 323 V CA -1.531 60.589 62.300 -0.300 0.000 1.034 323 V CB 1.317 32.896 31.823 -0.406 0.000 1.075 323 V HN 0.028 nan 8.190 nan 0.000 0.442 324 K N 1.485 121.704 120.400 -0.302 0.000 2.310 324 K HA 0.393 4.745 4.320 0.053 0.000 0.290 324 K C -1.520 174.907 176.600 -0.288 0.000 1.077 324 K CA 0.030 56.197 56.287 -0.199 0.000 0.922 324 K CB 0.210 32.657 32.500 -0.088 0.000 1.057 324 K HN 0.616 nan 8.250 nan 0.000 0.479 325 Y N 1.575 121.860 120.300 -0.025 0.000 2.313 325 Y HA 0.059 4.641 4.550 0.054 0.000 0.332 325 Y C 1.301 177.229 175.900 0.047 0.000 1.071 325 Y CA -0.153 57.941 58.100 -0.011 0.000 1.169 325 Y CB 1.040 39.473 38.460 -0.045 0.000 1.192 325 Y HN 0.565 nan 8.280 nan 0.000 0.487 326 E N 1.795 122.118 120.200 0.204 0.000 2.539 326 E HA 0.235 4.617 4.350 0.053 0.000 0.215 326 E C 0.280 176.995 176.600 0.191 0.000 0.965 326 E CA 0.031 56.535 56.400 0.173 0.000 1.019 326 E CB 1.323 31.092 29.700 0.116 0.000 1.059 326 E HN 0.792 nan 8.360 nan 0.000 0.496 327 G N 1.271 110.183 108.800 0.188 0.000 2.731 327 G HA2 0.590 4.582 3.960 0.053 0.000 0.298 327 G HA3 0.590 4.582 3.960 0.053 0.000 0.298 327 G C -1.585 173.396 174.900 0.135 0.000 1.424 327 G CA -0.500 44.699 45.100 0.166 0.000 1.029 327 G HN 0.032 nan 8.290 nan 0.000 0.518 328 I N 0.429 121.060 120.570 0.103 0.000 2.608 328 I HA 0.871 5.073 4.170 0.053 0.000 0.295 328 I C -1.118 174.993 176.117 -0.009 0.000 1.049 328 I CA -0.759 60.560 61.300 0.033 0.000 1.063 328 I CB 2.440 40.449 38.000 0.015 0.000 1.248 328 I HN 0.530 nan 8.210 nan 0.000 0.424 329 E N 4.583 124.742 120.200 -0.069 0.000 2.392 329 E HA 0.415 4.797 4.350 0.053 0.000 0.279 329 E C -1.941 174.576 176.600 -0.137 0.000 0.964 329 E CA -0.531 55.858 56.400 -0.018 0.000 0.777 329 E CB 1.297 31.080 29.700 0.138 0.000 1.249 329 E HN 0.355 nan 8.360 nan 0.000 0.449 330 F N 3.523 123.545 119.950 0.121 0.000 2.375 330 F HA 0.391 4.950 4.527 0.054 0.000 0.362 330 F C 0.553 176.353 175.800 -0.000 0.000 1.129 330 F CA -0.429 57.571 58.000 -0.000 0.000 1.154 330 F CB 0.150 39.052 39.000 -0.164 0.000 1.205 330 F HN 0.376 nan 8.300 nan 0.000 0.513 331 I N 0.000 120.646 120.570 0.127 0.000 2.984 331 I HA 0.000 4.202 4.170 0.053 0.000 0.288 331 I CA 0.000 61.352 61.300 0.086 0.000 1.566 331 I CB 0.000 38.031 38.000 0.052 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494