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 1gbn_1_A DATA FIRST_RESID 38 DATA SEQUENCE PTSDDIFERE YKYGAHNYHP LPVALERGKG IYLWDVEGRK YFDFLSSYSA DATA SEQUENCE VNQGHCHPKI VNALKSQVDK LTLTSRAFYN NVLGEYEEYI TKLFNYHKVL DATA SEQUENCE PMNTGVEAGE TACKLARKWG YTVKGIQKYK AKIVFAAGNF WGRTLSAISS DATA SEQUENCE STDPTSYDGF GPFMPGFDII PYNDLPALER ALQDPNVAAF MVEPIQGEAG DATA SEQUENCE VVVPDPGYLM GVRELCTRHQ VLFIADEIQT GLARTGRWLA VDYENVRPDI DATA SEQUENCE VLLGKALSGG LYPVSAVLCD DDIMLTIKPG EHGSTYGGNP LGCRVAIAAL DATA SEQUENCE EVLEEENLAE NADKLGIILR NELMKLPSDV VTAVRGKGLL NAIVIKETKD DATA SEQUENCE WDAWKVCLRL RDNGLLAKPT HGDIIRFAPP LVIKEDELRE SIEIINKTIL DATA SEQUENCE SF 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.266 177.300 -0.057 0.000 1.155 38 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 38 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 39 T N 1.856 116.360 114.554 -0.083 0.000 2.929 39 T HA 0.324 nan 4.350 nan 0.000 0.284 39 T C 0.862 175.417 174.700 -0.241 0.000 1.014 39 T CA -0.024 62.002 62.100 -0.123 0.000 1.051 39 T CB 2.205 71.010 68.868 -0.104 0.000 1.028 39 T HN -0.554 7.794 8.240 -0.076 -0.154 0.485 40 S N 4.633 120.144 115.700 -0.315 0.000 2.359 40 S HA -0.433 nan 4.470 nan 0.000 0.223 40 S C 1.335 175.188 174.600 -1.245 0.000 1.039 40 S CA 5.148 62.937 58.200 -0.686 0.000 1.042 40 S CB -0.064 62.850 63.200 -0.477 0.000 0.915 40 S HN 0.293 8.738 8.310 -0.205 -0.258 0.439 41 D N -0.310 119.670 120.400 -0.700 0.000 2.178 41 D HA -0.272 nan 4.640 nan 0.000 0.201 41 D C 1.683 177.833 176.300 -0.251 0.000 0.980 41 D CA 3.795 57.540 54.000 -0.425 0.000 0.842 41 D CB -0.554 40.177 40.800 -0.115 0.000 0.948 41 D HN 0.339 8.454 8.370 -0.425 0.000 0.472 42 D N 0.278 120.551 120.400 -0.211 0.000 2.144 42 D HA -0.182 nan 4.640 nan 0.000 0.200 42 D C 2.408 178.672 176.300 -0.060 0.000 0.978 42 D CA 3.353 57.300 54.000 -0.088 0.000 0.833 42 D CB -0.492 40.269 40.800 -0.065 0.000 0.961 42 D HN -0.067 8.053 8.370 -0.237 0.108 0.470 43 I N 0.427 120.901 120.570 -0.160 0.000 2.202 43 I HA -0.492 nan 4.170 nan 0.000 0.242 43 I C 1.840 178.037 176.117 0.132 0.000 1.091 43 I CA 4.063 65.335 61.300 -0.047 0.000 1.368 43 I CB -0.005 37.928 38.000 -0.111 0.000 1.058 43 I HN 0.201 8.108 8.210 -0.307 0.119 0.410 44 F N -1.698 118.274 119.950 0.037 0.000 2.102 44 F HA -0.396 nan 4.527 nan 0.000 0.298 44 F C 2.224 178.059 175.800 0.058 0.000 1.105 44 F CA 0.728 58.748 58.000 0.033 0.000 1.239 44 F CB -1.616 37.383 39.000 -0.002 0.000 0.991 44 F HN 0.161 8.206 8.300 -0.425 0.000 0.474 45 E N -0.226 120.100 120.200 0.211 0.000 2.058 45 E HA -0.480 nan 4.350 nan 0.000 0.194 45 E C 2.375 179.079 176.600 0.173 0.000 0.997 45 E CA 3.475 59.957 56.400 0.137 0.000 0.801 45 E CB -0.231 29.509 29.700 0.066 0.000 0.746 45 E HN 0.143 8.483 8.360 0.147 0.109 0.450 46 R N -0.627 119.978 120.500 0.175 0.000 2.066 46 R HA -0.320 nan 4.340 nan 0.000 0.232 46 R C 2.333 178.791 176.300 0.264 0.000 1.131 46 R CA 3.242 59.483 56.100 0.236 0.000 0.955 46 R CB -0.066 30.372 30.300 0.229 0.000 0.851 46 R HN -0.069 8.182 8.270 0.144 0.105 0.432 47 E N -0.902 119.442 120.200 0.241 0.000 2.077 47 E HA -0.397 nan 4.350 nan 0.000 0.193 47 E C 2.335 179.066 176.600 0.218 0.000 0.989 47 E CA 3.024 59.560 56.400 0.226 0.000 0.800 47 E CB -0.148 29.674 29.700 0.202 0.000 0.746 47 E HN -0.394 8.103 8.360 0.229 0.000 0.452 48 Y N -1.012 119.337 120.300 0.082 0.000 2.333 48 Y HA -0.373 nan 4.550 nan 0.000 0.290 48 Y C 0.174 176.152 175.900 0.130 0.000 1.144 48 Y CA 3.123 61.248 58.100 0.041 0.000 1.228 48 Y CB 0.176 38.611 38.460 -0.043 0.000 0.985 48 Y HN -0.189 8.283 8.280 0.320 0.000 0.542 49 K N -3.318 117.128 120.400 0.077 0.000 2.128 49 K HA -0.209 nan 4.320 nan 0.000 0.202 49 K C 1.388 177.716 176.600 -0.454 0.000 1.050 49 K CA 1.707 57.842 56.287 -0.253 0.000 0.966 49 K CB 0.409 32.606 32.500 -0.505 0.000 0.759 49 K HN -0.705 7.487 8.250 0.128 0.135 0.454 50 Y N -4.268 116.088 120.300 0.094 0.000 2.467 50 Y HA 0.146 nan 4.550 nan 0.000 0.250 50 Y C 0.124 176.054 175.900 0.050 0.000 1.155 50 Y CA -0.325 57.809 58.100 0.057 0.000 1.249 50 Y CB 1.064 39.558 38.460 0.055 0.000 1.146 50 Y HN -0.428 7.845 8.280 -0.010 0.000 0.524 51 G N -1.508 107.388 108.800 0.160 0.000 2.481 51 G HA2 0.235 nan 3.960 nan 0.000 0.315 51 G HA3 0.235 nan 3.960 nan 0.000 0.315 51 G C -2.110 172.856 174.900 0.110 0.000 1.231 51 G CA -1.366 43.819 45.100 0.141 0.000 0.968 51 G HN -0.443 7.931 8.290 0.139 0.000 0.482 52 A N -0.155 122.711 122.820 0.076 0.000 2.466 52 A HA -0.170 nan 4.320 nan 0.000 0.238 52 A C -0.020 177.678 177.584 0.191 0.000 1.074 52 A CA 0.322 52.370 52.037 0.018 0.000 0.774 52 A CB 0.412 19.425 19.000 0.022 0.000 1.015 52 A HN 0.157 8.358 8.150 0.085 0.000 0.498 53 H N 0.697 119.742 119.070 -0.041 0.000 2.655 53 H HA 0.105 nan 4.556 nan 0.000 0.309 53 H C -0.214 175.117 175.328 0.004 0.000 1.180 53 H CA -1.616 54.420 56.048 -0.020 0.000 1.087 53 H CB -2.076 27.639 29.762 -0.077 0.000 1.494 53 H HN 0.273 8.488 8.280 -0.109 0.000 0.515 54 N N -0.466 118.296 118.700 0.104 0.000 2.461 54 N HA -0.229 nan 4.740 nan 0.000 0.188 54 N C -0.730 174.624 175.510 -0.261 0.000 1.134 54 N CA 0.951 53.953 53.050 -0.080 0.000 0.878 54 N CB 0.347 38.741 38.487 -0.154 0.000 0.972 54 N HN -0.299 8.077 8.380 0.142 0.089 0.456 55 Y N -3.448 116.909 120.300 0.095 0.000 2.581 55 Y HA 0.211 nan 4.550 nan 0.000 0.345 55 Y C -1.036 174.927 175.900 0.106 0.000 1.036 55 Y CA -0.955 57.200 58.100 0.092 0.000 1.042 55 Y CB 2.869 41.377 38.460 0.079 0.000 1.289 55 Y HN -0.617 7.727 8.280 0.233 0.075 0.471 56 H N 2.848 122.052 119.070 0.224 0.000 2.538 56 H HA 0.378 nan 4.556 nan 0.000 0.239 56 H C -2.567 172.871 175.328 0.183 0.000 1.401 56 H CA -2.216 53.893 56.048 0.102 0.000 1.499 56 H CB 0.888 30.628 29.762 -0.037 0.000 1.624 56 H HN 0.578 9.114 8.280 0.426 0.000 0.524 57 P HA 0.025 nan 4.420 nan 0.000 0.273 57 P C -1.336 176.006 177.300 0.070 0.000 1.250 57 P CA -0.733 62.398 63.100 0.051 0.000 0.793 57 P CB 0.746 32.398 31.700 -0.080 0.000 1.011 58 L N 1.116 122.338 121.223 -0.001 0.000 2.367 58 L HA 0.209 nan 4.340 nan 0.000 0.275 58 L C -1.515 175.207 176.870 -0.247 0.000 1.129 58 L CA -2.310 52.413 54.840 -0.195 0.000 0.839 58 L CB 0.136 41.995 42.059 -0.333 0.000 1.133 58 L HN 0.097 8.312 8.230 -0.025 0.000 0.453 59 P HA 0.011 nan 4.420 nan 0.000 0.252 59 P C -1.753 175.492 177.300 -0.091 0.000 1.635 59 P CA 0.229 63.043 63.100 -0.477 0.000 1.206 59 P CB -1.805 29.706 31.700 -0.314 0.000 1.911 60 V N 1.213 121.123 119.914 -0.007 0.000 2.777 60 V HA 0.260 nan 4.120 nan 0.000 0.306 60 V C -1.362 174.866 176.094 0.223 0.000 1.112 60 V CA -0.912 61.451 62.300 0.105 0.000 0.917 60 V CB 3.077 34.784 31.823 -0.192 0.000 1.018 60 V HN -0.013 8.062 8.190 -0.144 0.029 0.426 61 A N 7.194 130.166 122.820 0.252 0.000 2.508 61 A HA 0.492 nan 4.320 nan 0.000 0.336 61 A C -1.585 176.052 177.584 0.089 0.000 1.360 61 A CA -1.286 50.862 52.037 0.187 0.000 0.841 61 A CB 0.253 19.304 19.000 0.085 0.000 1.136 61 A HN 0.492 8.769 8.150 0.212 0.000 0.489 62 L N 2.173 123.429 121.223 0.054 0.000 2.417 62 L HA 0.090 nan 4.340 nan 0.000 0.268 62 L C 0.571 177.477 176.870 0.060 0.000 1.158 62 L CA 0.057 54.929 54.840 0.053 0.000 0.819 62 L CB -0.432 41.624 42.059 -0.004 0.000 1.112 62 L HN 0.285 8.539 8.230 0.040 0.000 0.458 63 E N 1.483 121.736 120.200 0.088 0.000 2.603 63 E HA 0.157 nan 4.350 nan 0.000 0.224 63 E C -0.421 176.225 176.600 0.078 0.000 0.896 63 E CA -0.214 56.227 56.400 0.068 0.000 1.224 63 E CB 2.328 32.061 29.700 0.056 0.000 1.206 63 E HN 0.752 9.192 8.360 0.134 0.000 0.576 64 R N 0.116 120.701 120.500 0.141 0.000 2.680 64 R HA 0.364 nan 4.340 nan 0.000 0.269 64 R C -2.435 174.038 176.300 0.288 0.000 1.026 64 R CA 0.021 56.229 56.100 0.179 0.000 0.889 64 R CB 3.942 34.320 30.300 0.130 0.000 1.241 64 R HN -0.521 7.860 8.270 0.185 0.000 0.463 65 G N 0.917 109.851 108.800 0.224 0.000 2.753 65 G HA2 0.330 nan 3.960 nan 0.000 0.297 65 G HA3 0.330 nan 3.960 nan 0.000 0.297 65 G C -2.630 172.455 174.900 0.308 0.000 1.430 65 G CA 0.442 45.611 45.100 0.115 0.000 1.040 65 G HN 0.063 8.459 8.290 0.177 0.000 0.530 66 K N 4.559 125.227 120.400 0.446 0.000 2.581 66 K HA 0.453 nan 4.320 nan 0.000 0.249 66 K C -0.228 176.581 176.600 0.349 0.000 0.966 66 K CA -2.366 54.163 56.287 0.402 0.000 0.811 66 K CB 1.720 34.476 32.500 0.427 0.000 1.223 66 K HN 0.529 9.017 8.250 0.397 0.000 0.438 67 G N 7.482 116.438 108.800 0.260 0.000 2.591 67 G HA2 -0.412 nan 3.960 nan 0.000 0.298 67 G HA3 -0.412 nan 3.960 nan 0.000 0.298 67 G C -0.150 174.821 174.900 0.118 0.000 1.195 67 G CA 1.450 46.646 45.100 0.160 0.000 0.989 67 G HN 0.483 8.835 8.290 0.250 0.088 0.551 68 I N -0.633 119.905 120.570 -0.053 0.000 3.684 68 I HA 0.262 nan 4.170 nan 0.000 0.304 68 I C -1.040 174.897 176.117 -0.301 0.000 1.278 68 I CA -0.041 61.149 61.300 -0.184 0.000 1.272 68 I CB -0.052 37.770 38.000 -0.298 0.000 1.029 68 I HN -0.059 8.102 8.210 -0.082 0.000 0.458 69 Y N -1.097 119.157 120.300 -0.077 0.000 2.487 69 Y HA 0.666 nan 4.550 nan 0.000 0.337 69 Y C -1.690 173.909 175.900 -0.501 0.000 1.076 69 Y CA -1.262 56.577 58.100 -0.435 0.000 1.115 69 Y CB 2.474 40.418 38.460 -0.859 0.000 1.235 69 Y HN -0.402 7.840 8.280 0.061 0.074 0.468 70 L N -1.274 119.707 121.223 -0.403 0.000 2.388 70 L HA 0.686 nan 4.340 nan 0.000 0.264 70 L C -1.960 174.736 176.870 -0.289 0.000 0.998 70 L CA -0.915 53.768 54.840 -0.261 0.000 0.817 70 L CB 4.237 46.217 42.059 -0.131 0.000 1.338 70 L HN 0.560 8.574 8.230 -0.359 0.000 0.414 71 W N -0.176 121.181 121.300 0.095 0.000 2.739 71 W HA 0.440 nan 4.660 nan 0.000 0.331 71 W C -1.280 175.309 176.519 0.116 0.000 1.049 71 W CA -1.187 56.225 57.345 0.112 0.000 1.234 71 W CB 3.731 33.199 29.460 0.014 0.000 1.404 71 W HN 1.151 9.432 8.180 0.327 0.095 0.477 72 D N 0.520 121.148 120.400 0.381 0.000 2.451 72 D HA 0.441 nan 4.640 nan 0.000 0.259 72 D C 1.792 178.195 176.300 0.172 0.000 1.201 72 D CA -1.578 52.571 54.000 0.248 0.000 1.028 72 D CB 0.794 41.761 40.800 0.280 0.000 1.095 72 D HN 0.326 8.963 8.370 0.446 0.000 0.539 73 V N -8.084 111.888 119.914 0.097 0.000 2.867 73 V HA -0.179 nan 4.120 nan 0.000 0.260 73 V C 0.988 177.106 176.094 0.039 0.000 1.099 73 V CA 2.777 65.105 62.300 0.047 0.000 1.122 73 V CB -0.937 30.885 31.823 -0.001 0.000 0.708 73 V HN 0.054 8.294 8.190 0.083 0.000 0.490 74 E N -1.223 119.015 120.200 0.063 0.000 2.465 74 E HA 0.108 nan 4.350 nan 0.000 0.191 74 E C 0.322 176.953 176.600 0.052 0.000 1.053 74 E CA -1.495 54.931 56.400 0.044 0.000 0.869 74 E CB 0.077 29.803 29.700 0.044 0.000 0.977 74 E HN -0.474 8.082 8.360 0.095 -0.139 0.483 75 G N -0.902 107.951 108.800 0.089 0.000 2.205 75 G HA2 -0.379 nan 3.960 nan 0.000 0.261 75 G HA3 -0.379 nan 3.960 nan 0.000 0.261 75 G C 0.070 175.073 174.900 0.172 0.000 0.980 75 G CA 0.364 45.526 45.100 0.104 0.000 0.632 75 G HN -0.028 8.167 8.290 0.111 0.161 0.533 76 R N 0.572 121.132 120.500 0.101 0.000 2.484 76 R HA -0.139 nan 4.340 nan 0.000 0.293 76 R C -0.664 175.529 176.300 -0.179 0.000 1.023 76 R CA 0.281 56.334 56.100 -0.079 0.000 1.037 76 R CB 0.567 30.759 30.300 -0.180 0.000 0.951 76 R HN -0.394 8.053 8.270 0.108 -0.112 0.418 77 K N 3.920 124.116 120.400 -0.341 0.000 2.144 77 K HA 0.347 nan 4.320 nan 0.000 0.270 77 K C -0.878 175.279 176.600 -0.739 0.000 1.005 77 K CA -0.382 55.519 56.287 -0.643 0.000 0.932 77 K CB 1.504 33.672 32.500 -0.555 0.000 1.021 77 K HN 0.042 8.128 8.250 -0.274 0.000 0.462 78 Y N 0.771 120.829 120.300 -0.403 0.000 2.562 78 Y HA 0.196 nan 4.550 nan 0.000 0.345 78 Y C -1.146 174.700 175.900 -0.090 0.000 1.045 78 Y CA -1.266 56.740 58.100 -0.158 0.000 1.028 78 Y CB 4.204 42.614 38.460 -0.084 0.000 1.297 78 Y HN 0.535 8.518 8.280 -0.495 0.000 0.463 79 F N 1.240 121.320 119.950 0.216 0.000 2.410 79 F HA 0.166 nan 4.527 nan 0.000 0.348 79 F C -0.930 174.983 175.800 0.189 0.000 1.106 79 F CA 0.350 58.435 58.000 0.142 0.000 1.163 79 F CB 1.457 40.539 39.000 0.137 0.000 1.129 79 F HN 0.726 9.195 8.300 0.464 0.109 0.516 80 D N 4.537 125.127 120.400 0.318 0.000 2.411 80 D HA 0.138 nan 4.640 nan 0.000 0.225 80 D C -0.790 175.668 176.300 0.262 0.000 1.156 80 D CA -1.197 52.949 54.000 0.244 0.000 0.874 80 D CB 0.258 41.181 40.800 0.205 0.000 1.034 80 D HN 0.464 8.958 8.370 0.207 0.000 0.502 81 F N 5.326 125.318 119.950 0.069 0.000 2.819 81 F HA 0.216 nan 4.527 nan 0.000 0.294 81 F C -0.919 174.920 175.800 0.065 0.000 1.166 81 F CA -0.686 57.363 58.000 0.081 0.000 1.374 81 F CB 0.141 39.222 39.000 0.135 0.000 0.956 81 F HN 0.501 9.046 8.300 0.409 0.000 0.509 82 L N -0.746 120.507 121.223 0.050 0.000 2.885 82 L HA 0.224 nan 4.340 nan 0.000 0.251 82 L C -0.855 175.952 176.870 -0.106 0.000 1.071 82 L CA 0.563 55.369 54.840 -0.056 0.000 0.956 82 L CB 2.398 44.360 42.059 -0.162 0.000 1.483 82 L HN -0.154 8.259 8.230 0.048 -0.155 0.525 83 S N -0.601 115.044 115.700 -0.091 0.000 3.581 83 S HA -0.400 nan 4.470 nan 0.000 0.354 83 S C -0.631 173.905 174.600 -0.106 0.000 1.059 83 S CA 1.480 59.608 58.200 -0.119 0.000 1.060 83 S CB -1.830 61.301 63.200 -0.114 0.000 0.908 83 S HN -0.350 8.276 8.310 -0.049 -0.345 0.475 84 S N -1.307 114.313 115.700 -0.134 0.000 3.631 84 S HA -0.390 nan 4.470 nan 0.000 0.366 84 S C -0.431 174.152 174.600 -0.028 0.000 0.993 84 S CA 0.999 59.122 58.200 -0.128 0.000 1.167 84 S CB -1.133 62.064 63.200 -0.006 0.000 0.909 84 S HN 0.415 8.637 8.310 -0.136 0.007 0.478 85 Y N -3.452 116.860 120.300 0.020 0.000 3.689 85 Y HA -0.451 nan 4.550 nan 0.000 0.221 85 Y C -0.051 175.866 175.900 0.028 0.000 1.247 85 Y CA -0.223 57.892 58.100 0.025 0.000 1.671 85 Y CB -2.786 35.698 38.460 0.041 0.000 1.521 85 Y HN -0.238 7.813 8.280 -0.373 0.005 0.632 86 S N -4.699 111.065 115.700 0.106 0.000 3.391 86 S HA -0.483 nan 4.470 nan 0.000 0.283 86 S C -0.445 174.192 174.600 0.062 0.000 1.272 86 S CA 0.247 58.489 58.200 0.069 0.000 0.912 86 S CB -0.672 62.584 63.200 0.092 0.000 1.109 86 S HN 0.247 8.457 8.310 0.039 0.123 0.648 87 A N -0.842 122.011 122.820 0.054 0.000 2.044 87 A HA 0.133 nan 4.320 nan 0.000 0.213 87 A C -0.299 177.290 177.584 0.009 0.000 1.169 87 A CA 1.630 53.699 52.037 0.052 0.000 0.724 87 A CB 0.778 19.822 19.000 0.074 0.000 0.840 87 A HN -0.134 7.900 8.150 0.050 0.146 0.463 88 V N -6.852 113.027 119.914 -0.058 0.000 2.812 88 V HA 0.441 nan 4.120 nan 0.000 0.344 88 V C 0.665 176.689 176.094 -0.117 0.000 1.244 88 V CA -2.695 59.528 62.300 -0.128 0.000 1.447 88 V CB -1.782 29.827 31.823 -0.357 0.000 1.534 88 V HN -0.441 7.710 8.190 -0.066 0.000 0.590 89 N N 3.022 121.692 118.700 -0.051 0.000 2.104 89 N HA -0.282 nan 4.740 nan 0.000 0.190 89 N C 1.274 176.757 175.510 -0.044 0.000 1.024 89 N CA 3.520 56.543 53.050 -0.046 0.000 0.853 89 N CB -0.494 37.985 38.487 -0.013 0.000 1.008 89 N HN 0.078 8.381 8.380 -0.020 0.065 0.424 90 Q N -2.330 117.454 119.800 -0.027 0.000 2.482 90 Q HA -0.056 nan 4.340 nan 0.000 0.209 90 Q C 0.137 176.192 176.000 0.091 0.000 0.961 90 Q CA -0.043 55.759 55.803 -0.002 0.000 0.945 90 Q CB -0.545 28.143 28.738 -0.082 0.000 1.012 90 Q HN -0.104 8.133 8.270 -0.022 0.020 0.515 91 G N -2.077 106.723 108.800 0.001 0.000 2.712 91 G HA2 -0.393 nan 3.960 nan 0.000 0.686 91 G HA3 -0.393 nan 3.960 nan 0.000 0.686 91 G C -1.486 173.420 174.900 0.011 0.000 1.321 91 G CA -0.684 44.414 45.100 -0.003 0.000 0.813 91 G HN -0.470 7.572 8.290 -0.064 0.210 0.599 92 H N 0.394 119.523 119.070 0.097 0.000 2.848 92 H HA -0.067 nan 4.556 nan 0.000 0.341 92 H C 1.537 176.942 175.328 0.129 0.000 1.060 92 H CA 1.099 57.212 56.048 0.110 0.000 1.444 92 H CB 0.564 30.395 29.762 0.113 0.000 1.446 92 H HN 0.011 8.232 8.280 0.084 0.109 0.583 93 C N 2.164 121.615 119.300 0.251 0.000 3.899 93 C HA -0.339 nan 4.460 nan 0.000 0.297 93 C C 0.044 175.132 174.990 0.163 0.000 1.371 93 C CA 0.429 59.559 59.018 0.186 0.000 2.088 93 C CB -2.786 25.051 27.740 0.161 0.000 1.346 93 C HN 1.084 9.465 8.230 0.251 0.000 0.658 94 H N 4.186 123.315 119.070 0.098 0.000 3.091 94 H HA -0.006 nan 4.556 nan 0.000 0.289 94 H C -0.567 174.803 175.328 0.072 0.000 0.995 94 H CA 0.404 56.499 56.048 0.080 0.000 1.461 94 H CB 0.419 30.220 29.762 0.065 0.000 1.510 94 H HN -0.068 8.372 8.280 0.268 0.000 0.546 95 P HA -0.410 nan 4.420 nan 0.000 0.217 95 P C 1.443 178.822 177.300 0.133 0.000 1.158 95 P CA 3.157 66.261 63.100 0.008 0.000 0.887 95 P CB 0.217 31.867 31.700 -0.083 0.000 0.792 96 K N -2.063 118.513 120.400 0.294 0.000 2.057 96 K HA -0.247 nan 4.320 nan 0.000 0.207 96 K C 2.518 179.226 176.600 0.179 0.000 1.049 96 K CA 3.106 59.542 56.287 0.248 0.000 0.931 96 K CB -0.302 32.367 32.500 0.283 0.000 0.714 96 K HN -0.713 7.747 8.250 0.351 0.000 0.440 97 I N -1.322 119.378 120.570 0.217 0.000 2.286 97 I HA -0.396 nan 4.170 nan 0.000 0.245 97 I C 1.782 177.966 176.117 0.113 0.000 1.104 97 I CA 3.563 64.940 61.300 0.128 0.000 1.397 97 I CB 0.021 38.092 38.000 0.118 0.000 1.072 97 I HN -0.691 7.739 8.210 0.368 0.000 0.417 98 V N 0.876 120.867 119.914 0.129 0.000 2.332 98 V HA -0.550 nan 4.120 nan 0.000 0.248 98 V C 2.050 178.188 176.094 0.074 0.000 1.055 98 V CA 4.887 67.246 62.300 0.098 0.000 1.038 98 V CB -1.179 30.699 31.823 0.091 0.000 0.651 98 V HN 0.416 8.706 8.190 0.166 0.000 0.450 99 N N -0.688 118.056 118.700 0.072 0.000 2.084 99 N HA -0.312 nan 4.740 nan 0.000 0.190 99 N C 1.922 177.458 175.510 0.044 0.000 1.030 99 N CA 3.125 56.206 53.050 0.053 0.000 0.849 99 N CB -0.828 37.691 38.487 0.052 0.000 1.012 99 N HN 0.161 8.595 8.380 0.089 0.000 0.423 100 A N 0.045 122.893 122.820 0.046 0.000 1.908 100 A HA -0.261 nan 4.320 nan 0.000 0.218 100 A C 2.204 179.800 177.584 0.020 0.000 1.181 100 A CA 2.979 55.032 52.037 0.027 0.000 0.627 100 A CB -0.661 18.355 19.000 0.025 0.000 0.818 100 A HN -0.510 7.676 8.150 0.061 0.000 0.445 101 L N -1.868 119.376 121.223 0.035 0.000 2.017 101 L HA -0.346 nan 4.340 nan 0.000 0.208 101 L C 1.808 178.702 176.870 0.039 0.000 1.073 101 L CA 3.223 58.085 54.840 0.037 0.000 0.745 101 L CB -0.134 41.967 42.059 0.070 0.000 0.894 101 L HN -0.272 7.988 8.230 0.049 0.000 0.432 102 K N -2.141 118.284 120.400 0.042 0.000 2.097 102 K HA -0.423 nan 4.320 nan 0.000 0.206 102 K C 2.694 179.311 176.600 0.028 0.000 1.049 102 K CA 3.630 59.939 56.287 0.037 0.000 0.933 102 K CB -0.196 32.326 32.500 0.036 0.000 0.717 102 K HN 0.086 8.365 8.250 0.047 0.000 0.442 103 S N -1.098 114.616 115.700 0.023 0.000 2.357 103 S HA -0.259 nan 4.470 nan 0.000 0.221 103 S C 2.545 177.154 174.600 0.014 0.000 1.031 103 S CA 2.637 60.847 58.200 0.017 0.000 0.982 103 S CB 0.148 63.356 63.200 0.014 0.000 0.853 103 S HN 0.027 8.352 8.310 0.025 0.000 0.458 104 Q N 2.416 122.222 119.800 0.010 0.000 2.167 104 Q HA -0.173 nan 4.340 nan 0.000 0.202 104 Q C 1.996 178.004 176.000 0.014 0.000 0.970 104 Q CA 2.386 58.192 55.803 0.004 0.000 0.855 104 Q CB -0.150 28.579 28.738 -0.014 0.000 0.911 104 Q HN -0.544 7.732 8.270 0.009 0.000 0.438 105 V N -5.584 114.345 119.914 0.025 0.000 2.568 105 V HA -0.191 nan 4.120 nan 0.000 0.253 105 V C 0.849 176.963 176.094 0.033 0.000 1.072 105 V CA 2.583 64.906 62.300 0.038 0.000 1.084 105 V CB -0.864 30.989 31.823 0.051 0.000 0.676 105 V HN -0.241 7.964 8.190 0.026 0.000 0.469 106 D N -1.297 119.118 120.400 0.026 0.000 2.317 106 D HA -0.028 nan 4.640 nan 0.000 0.211 106 D C 0.637 176.949 176.300 0.019 0.000 0.966 106 D CA 1.929 55.942 54.000 0.022 0.000 0.876 106 D CB 0.129 40.940 40.800 0.018 0.000 0.927 106 D HN -0.178 8.182 8.370 0.024 0.025 0.519 107 K N -1.830 118.580 120.400 0.018 0.000 2.161 107 K HA 0.124 nan 4.320 nan 0.000 0.205 107 K C -0.238 176.373 176.600 0.018 0.000 1.035 107 K CA 0.973 57.269 56.287 0.015 0.000 0.970 107 K CB 2.383 34.890 32.500 0.012 0.000 0.866 107 K HN -0.379 7.699 8.250 0.018 0.183 0.461 108 L N -1.664 119.571 121.223 0.020 0.000 2.643 108 L HA 0.106 nan 4.340 nan 0.000 0.256 108 L C -1.550 175.336 176.870 0.026 0.000 0.931 108 L CA 0.446 55.301 54.840 0.024 0.000 0.895 108 L CB 2.401 44.474 42.059 0.023 0.000 1.430 108 L HN -0.171 8.070 8.230 0.018 0.000 0.419 109 T N 1.434 116.011 114.554 0.039 0.000 3.028 109 T HA 0.067 nan 4.350 nan 0.000 0.250 109 T C -0.848 173.884 174.700 0.054 0.000 0.979 109 T CA -0.214 61.920 62.100 0.057 0.000 1.004 109 T CB 0.946 69.877 68.868 0.104 0.000 1.120 109 T HN 0.114 8.378 8.240 0.041 0.000 0.482 110 L N 0.473 121.714 121.223 0.030 0.000 2.588 110 L HA 0.198 nan 4.340 nan 0.000 0.263 110 L C -1.274 175.590 176.870 -0.010 0.000 0.935 110 L CA 1.119 55.944 54.840 -0.024 0.000 0.891 110 L CB 2.234 44.225 42.059 -0.112 0.000 1.318 110 L HN -0.685 7.567 8.230 0.036 0.000 0.409 111 T N 2.795 117.351 114.554 0.003 0.000 2.955 111 T HA 0.141 nan 4.350 nan 0.000 0.251 111 T C -0.207 174.513 174.700 0.033 0.000 1.002 111 T CA -0.662 61.491 62.100 0.088 0.000 0.970 111 T CB 0.084 69.053 68.868 0.169 0.000 1.091 111 T HN 0.210 8.440 8.240 -0.016 0.000 0.495 112 S N 1.267 116.920 115.700 -0.077 0.000 3.646 112 S HA -0.199 nan 4.470 nan 0.000 0.756 112 S C 0.688 175.187 174.600 -0.168 0.000 1.075 112 S CA 0.642 58.745 58.200 -0.161 0.000 1.133 112 S CB -0.282 62.797 63.200 -0.203 0.000 0.627 112 S HN -0.484 7.782 8.310 -0.073 0.000 0.435 113 R N 1.831 122.216 120.500 -0.192 0.000 2.328 113 R HA -0.001 nan 4.340 nan 0.000 0.200 113 R C 0.496 176.620 176.300 -0.293 0.000 0.983 113 R CA 0.418 56.394 56.100 -0.207 0.000 1.062 113 R CB -1.230 28.971 30.300 -0.166 0.000 0.956 113 R HN 0.571 8.732 8.270 -0.183 0.000 0.479 114 A N -0.752 121.810 122.820 -0.430 0.000 2.014 114 A HA -0.111 nan 4.320 nan 0.000 0.218 114 A C -0.663 176.522 177.584 -0.665 0.000 1.163 114 A CA 1.844 53.493 52.037 -0.646 0.000 0.652 114 A CB 0.532 18.935 19.000 -0.995 0.000 0.808 114 A HN -0.301 7.497 8.150 -0.424 0.098 0.449 115 F N -5.784 114.127 119.950 -0.065 0.000 2.654 115 F HA 0.301 nan 4.527 nan 0.000 0.334 115 F C -0.628 175.144 175.800 -0.046 0.000 1.078 115 F CA -1.890 56.108 58.000 -0.004 0.000 0.986 115 F CB 1.667 40.690 39.000 0.038 0.000 1.362 115 F HN -0.740 7.319 8.300 -0.361 0.024 0.498 116 Y N 0.422 120.848 120.300 0.210 0.000 2.354 116 Y HA 0.049 nan 4.550 nan 0.000 0.322 116 Y C -0.032 175.929 175.900 0.101 0.000 1.253 116 Y CA 0.248 58.416 58.100 0.115 0.000 1.272 116 Y CB 0.849 39.359 38.460 0.084 0.000 1.255 116 Y HN 0.158 8.793 8.280 0.590 0.000 0.500 117 N N -0.372 118.474 118.700 0.243 0.000 2.225 117 N HA 0.129 nan 4.740 nan 0.000 0.298 117 N C -0.359 175.234 175.510 0.139 0.000 1.076 117 N CA -1.400 51.739 53.050 0.149 0.000 0.792 117 N CB 2.695 41.238 38.487 0.094 0.000 1.498 117 N HN -0.311 8.220 8.380 0.252 0.000 0.474 118 N N -0.192 118.564 118.700 0.093 0.000 2.364 118 N HA -0.285 nan 4.740 nan 0.000 0.183 118 N C 0.999 176.553 175.510 0.072 0.000 1.022 118 N CA 1.747 54.841 53.050 0.073 0.000 0.883 118 N CB -0.378 38.135 38.487 0.043 0.000 0.965 118 N HN 0.290 8.716 8.380 0.078 0.000 0.438 119 V N -0.340 119.615 119.914 0.068 0.000 2.446 119 V HA -0.138 nan 4.120 nan 0.000 0.244 119 V C 1.763 177.923 176.094 0.110 0.000 1.039 119 V CA 2.534 64.874 62.300 0.066 0.000 1.045 119 V CB -0.481 31.359 31.823 0.029 0.000 0.681 119 V HN -0.309 8.062 8.190 0.065 -0.143 0.459 120 L N 0.320 121.614 121.223 0.118 0.000 1.997 120 L HA -0.416 nan 4.340 nan 0.000 0.216 120 L C 1.705 178.703 176.870 0.215 0.000 1.074 120 L CA 3.292 58.236 54.840 0.173 0.000 0.763 120 L CB -0.650 41.491 42.059 0.137 0.000 0.890 120 L HN 0.073 8.712 8.230 0.097 -0.350 0.434 121 G N -4.487 104.413 108.800 0.167 0.000 2.450 121 G HA2 -0.477 nan 3.960 nan 0.000 0.220 121 G HA3 -0.477 nan 3.960 nan 0.000 0.220 121 G C 0.792 175.765 174.900 0.121 0.000 1.130 121 G CA 2.029 47.212 45.100 0.138 0.000 0.760 121 G HN 0.340 8.727 8.290 0.161 0.000 0.557 122 E N 2.792 123.070 120.200 0.129 0.000 2.072 122 E HA -0.300 nan 4.350 nan 0.000 0.191 122 E C 1.548 178.251 176.600 0.173 0.000 0.985 122 E CA 2.568 59.037 56.400 0.115 0.000 0.801 122 E CB -0.123 29.630 29.700 0.088 0.000 0.750 122 E HN -0.620 7.796 8.360 0.132 0.023 0.452 123 Y N 0.176 120.532 120.300 0.093 0.000 2.200 123 Y HA -0.421 nan 4.550 nan 0.000 0.290 123 Y C 1.733 177.724 175.900 0.152 0.000 1.137 123 Y CA 3.151 61.337 58.100 0.144 0.000 1.163 123 Y CB 0.048 38.569 38.460 0.101 0.000 0.988 123 Y HN -0.443 8.023 8.280 0.310 0.000 0.518 124 E N -1.478 118.671 120.200 -0.085 0.000 2.058 124 E HA -0.555 nan 4.350 nan 0.000 0.194 124 E C 2.070 178.595 176.600 -0.126 0.000 0.997 124 E CA 3.461 59.749 56.400 -0.186 0.000 0.801 124 E CB -0.449 29.252 29.700 0.002 0.000 0.746 124 E HN 0.169 8.628 8.360 0.164 0.000 0.450 125 E N -0.608 119.582 120.200 -0.015 0.000 2.085 125 E HA -0.357 nan 4.350 nan 0.000 0.194 125 E C 2.224 178.834 176.600 0.017 0.000 0.994 125 E CA 2.909 59.314 56.400 0.009 0.000 0.801 125 E CB -0.032 29.693 29.700 0.041 0.000 0.743 125 E HN -0.424 7.952 8.360 0.028 0.000 0.453 126 Y N 0.211 120.446 120.300 -0.109 0.000 2.089 126 Y HA -0.323 nan 4.550 nan 0.000 0.282 126 Y C 1.831 177.631 175.900 -0.167 0.000 1.139 126 Y CA 2.392 60.424 58.100 -0.114 0.000 1.123 126 Y CB 0.089 38.512 38.460 -0.062 0.000 0.980 126 Y HN -0.557 7.720 8.280 0.138 0.086 0.493 127 I N -2.044 118.267 120.570 -0.430 0.000 2.315 127 I HA -0.536 nan 4.170 nan 0.000 0.248 127 I C 1.354 177.353 176.117 -0.196 0.000 1.117 127 I CA 3.379 64.424 61.300 -0.425 0.000 1.404 127 I CB 0.082 37.823 38.000 -0.432 0.000 1.071 127 I HN 0.319 8.315 8.210 -0.357 0.000 0.419 128 T N -0.680 113.782 114.554 -0.154 0.000 2.777 128 T HA -0.345 nan 4.350 nan 0.000 0.266 128 T C 2.218 176.886 174.700 -0.053 0.000 1.040 128 T CA 4.060 66.140 62.100 -0.034 0.000 1.141 128 T CB -0.800 68.063 68.868 -0.009 0.000 0.868 128 T HN 0.219 8.345 8.240 -0.189 0.000 0.444 129 K N 1.003 121.329 120.400 -0.124 0.000 2.103 129 K HA -0.185 nan 4.320 nan 0.000 0.204 129 K C 1.933 178.375 176.600 -0.264 0.000 1.052 129 K CA 2.433 58.634 56.287 -0.143 0.000 0.945 129 K CB -0.246 32.195 32.500 -0.098 0.000 0.722 129 K HN -0.584 7.588 8.250 -0.129 0.000 0.443 130 L N -0.781 120.175 121.223 -0.446 0.000 2.017 130 L HA -0.234 nan 4.340 nan 0.000 0.208 130 L C 1.246 177.618 176.870 -0.830 0.000 1.073 130 L CA 2.960 57.341 54.840 -0.765 0.000 0.745 130 L CB 0.293 41.646 42.059 -1.176 0.000 0.894 130 L HN -0.306 7.653 8.230 -0.451 0.000 0.432 131 F N -5.770 113.968 119.950 -0.353 0.000 2.765 131 F HA 0.075 nan 4.527 nan 0.000 0.302 131 F C -0.381 175.321 175.800 -0.162 0.000 1.111 131 F CA 0.483 58.357 58.000 -0.209 0.000 1.359 131 F CB 0.106 39.058 39.000 -0.080 0.000 1.097 131 F HN -0.380 7.778 8.300 -0.235 0.000 0.577 132 N N -1.745 116.903 118.700 -0.087 0.000 2.746 132 N HA -0.411 nan 4.740 nan 0.000 0.250 132 N C -1.803 173.501 175.510 -0.344 0.000 1.055 132 N CA 0.439 53.372 53.050 -0.194 0.000 0.699 132 N CB -0.557 37.779 38.487 -0.251 0.000 0.919 132 N HN -0.336 7.804 8.380 -0.117 0.170 0.548 133 Y N -2.534 117.743 120.300 -0.038 0.000 2.536 133 Y HA 0.222 nan 4.550 nan 0.000 0.347 133 Y C -0.188 175.735 175.900 0.039 0.000 1.000 133 Y CA -0.925 57.137 58.100 -0.063 0.000 1.051 133 Y CB 1.857 40.261 38.460 -0.094 0.000 1.259 133 Y HN -0.085 8.265 8.280 0.116 0.000 0.468 134 H N 1.013 120.147 119.070 0.106 0.000 2.290 134 H HA -0.191 nan 4.556 nan 0.000 0.298 134 H C 0.108 175.458 175.328 0.037 0.000 1.087 134 H CA 2.908 58.984 56.048 0.046 0.000 1.291 134 H CB 0.829 30.614 29.762 0.038 0.000 1.369 134 H HN 0.176 8.757 8.280 0.051 -0.271 0.492 135 K N -5.364 115.142 120.400 0.177 0.000 2.439 135 K HA 0.369 nan 4.320 nan 0.000 0.260 135 K C -2.021 174.588 176.600 0.015 0.000 1.032 135 K CA -1.354 54.980 56.287 0.079 0.000 0.882 135 K CB 4.841 37.386 32.500 0.075 0.000 1.420 135 K HN -0.431 7.925 8.250 0.177 0.000 0.455 136 V N 0.000 119.911 119.914 -0.005 0.000 2.841 136 V HA 0.604 nan 4.120 nan 0.000 0.310 136 V C -2.433 173.669 176.094 0.012 0.000 1.090 136 V CA -1.546 60.733 62.300 -0.034 0.000 0.930 136 V CB 2.454 34.234 31.823 -0.071 0.000 1.014 136 V HN -0.235 7.963 8.190 0.014 0.000 0.425 137 L N 7.582 128.813 121.223 0.013 0.000 2.294 137 L HA 0.740 nan 4.340 nan 0.000 0.283 137 L C -2.388 174.531 176.870 0.083 0.000 1.015 137 L CA -4.307 50.567 54.840 0.058 0.000 0.831 137 L CB 1.922 44.016 42.059 0.058 0.000 1.217 137 L HN 0.537 8.752 8.230 -0.025 0.000 0.420 138 P HA 0.464 nan 4.420 nan 0.000 0.286 138 P C -1.740 175.623 177.300 0.104 0.000 1.269 138 P CA -0.584 62.599 63.100 0.138 0.000 0.787 138 P CB 0.773 32.574 31.700 0.168 0.000 0.920 139 M N 0.731 120.394 119.600 0.104 0.000 2.907 139 M HA 0.424 nan 4.480 nan 0.000 0.282 139 M C -0.303 176.061 176.300 0.106 0.000 1.259 139 M CA -1.764 53.594 55.300 0.097 0.000 0.753 139 M CB 4.141 36.803 32.600 0.104 0.000 1.744 139 M HN 0.363 8.620 8.290 0.110 0.098 0.434 140 N N 0.845 119.605 118.700 0.100 0.000 2.607 140 N HA 0.216 nan 4.740 nan 0.000 0.207 140 N C 0.280 175.834 175.510 0.073 0.000 1.040 140 N CA 1.474 54.584 53.050 0.099 0.000 0.947 140 N CB 1.924 40.458 38.487 0.079 0.000 1.293 140 N HN 0.132 8.798 8.380 0.090 -0.231 0.446 141 T N -3.597 110.993 114.554 0.059 0.000 2.936 141 T HA 0.270 nan 4.350 nan 0.000 0.282 141 T C 1.262 176.002 174.700 0.068 0.000 1.003 141 T CA -1.663 60.469 62.100 0.053 0.000 1.005 141 T CB 3.030 71.918 68.868 0.034 0.000 1.097 141 T HN -0.528 8.009 8.240 0.061 -0.261 0.532 142 G N -0.433 108.407 108.800 0.068 0.000 2.421 142 G HA2 -0.257 nan 3.960 nan 0.000 0.216 142 G HA3 -0.257 nan 3.960 nan 0.000 0.216 142 G C 0.898 175.867 174.900 0.115 0.000 1.171 142 G CA 2.314 47.461 45.100 0.078 0.000 0.775 142 G HN 0.462 8.790 8.290 0.063 0.000 0.543 143 V N 1.281 121.256 119.914 0.103 0.000 2.332 143 V HA -0.379 nan 4.120 nan 0.000 0.248 143 V C 2.278 178.505 176.094 0.222 0.000 1.055 143 V CA 2.505 64.904 62.300 0.165 0.000 1.038 143 V CB -0.812 31.010 31.823 -0.002 0.000 0.651 143 V HN -0.052 8.172 8.190 0.057 0.000 0.450 144 E N -0.158 120.126 120.200 0.140 0.000 2.110 144 E HA -0.428 nan 4.350 nan 0.000 0.193 144 E C 2.147 178.838 176.600 0.153 0.000 0.988 144 E CA 3.181 59.671 56.400 0.150 0.000 0.804 144 E CB -0.691 29.076 29.700 0.111 0.000 0.745 144 E HN -0.456 7.957 8.360 0.100 0.007 0.458 145 A N -0.556 122.329 122.820 0.109 0.000 1.898 145 A HA -0.151 nan 4.320 nan 0.000 0.216 145 A C 2.197 179.783 177.584 0.004 0.000 1.181 145 A CA 2.761 54.827 52.037 0.048 0.000 0.620 145 A CB -0.984 18.021 19.000 0.010 0.000 0.819 145 A HN 0.037 8.145 8.150 0.105 0.105 0.442 146 G N -1.604 107.229 108.800 0.055 0.000 2.421 146 G HA2 -0.391 nan 3.960 nan 0.000 0.216 146 G HA3 -0.391 nan 3.960 nan 0.000 0.216 146 G C 1.524 176.387 174.900 -0.062 0.000 1.171 146 G CA 2.144 47.166 45.100 -0.129 0.000 0.775 146 G HN -0.122 8.177 8.290 0.150 0.082 0.543 147 E N 1.275 121.642 120.200 0.278 0.000 2.085 147 E HA -0.365 nan 4.350 nan 0.000 0.194 147 E C 2.724 179.374 176.600 0.082 0.000 0.994 147 E CA 3.512 60.074 56.400 0.270 0.000 0.801 147 E CB -0.380 29.491 29.700 0.284 0.000 0.743 147 E HN 0.331 8.807 8.360 0.371 0.107 0.453 148 T N 1.910 116.483 114.554 0.031 0.000 2.746 148 T HA -0.239 nan 4.350 nan 0.000 0.267 148 T C 1.803 176.406 174.700 -0.160 0.000 1.039 148 T CA 4.533 66.547 62.100 -0.143 0.000 1.142 148 T CB -0.621 68.240 68.868 -0.013 0.000 0.866 148 T HN -0.057 8.243 8.240 0.100 0.000 0.444 149 A N 1.079 123.812 122.820 -0.145 0.000 1.902 149 A HA -0.241 nan 4.320 nan 0.000 0.217 149 A C 1.576 179.064 177.584 -0.159 0.000 1.181 149 A CA 3.373 55.294 52.037 -0.193 0.000 0.623 149 A CB -0.879 17.960 19.000 -0.270 0.000 0.818 149 A HN -0.003 7.986 8.150 -0.126 0.085 0.443 150 C N -1.654 117.576 119.300 -0.117 0.000 2.425 150 C HA -0.374 nan 4.460 nan 0.000 0.277 150 C C 2.353 177.368 174.990 0.041 0.000 1.280 150 C CA 4.403 63.419 59.018 -0.004 0.000 1.744 150 C CB -1.882 25.957 27.740 0.166 0.000 1.989 150 C HN 0.075 8.226 8.230 -0.131 0.000 0.491 151 K N -0.230 120.171 120.400 0.001 0.000 2.097 151 K HA -0.270 nan 4.320 nan 0.000 0.205 151 K C 2.395 178.989 176.600 -0.010 0.000 1.050 151 K CA 3.276 59.560 56.287 -0.005 0.000 0.938 151 K CB -0.348 32.085 32.500 -0.112 0.000 0.718 151 K HN -0.179 7.967 8.250 -0.030 0.087 0.442 152 L N -0.420 120.766 121.223 -0.062 0.000 2.017 152 L HA -0.280 nan 4.340 nan 0.000 0.208 152 L C 1.998 178.890 176.870 0.036 0.000 1.073 152 L CA 2.247 57.069 54.840 -0.029 0.000 0.745 152 L CB -1.421 40.581 42.059 -0.095 0.000 0.894 152 L HN 0.169 8.152 8.230 -0.108 0.183 0.432 153 A N -1.150 121.661 122.820 -0.014 0.000 1.883 153 A HA -0.417 nan 4.320 nan 0.000 0.217 153 A C 2.369 180.011 177.584 0.097 0.000 1.186 153 A CA 3.434 55.486 52.037 0.025 0.000 0.624 153 A CB -0.783 18.184 19.000 -0.054 0.000 0.822 153 A HN 0.609 8.612 8.150 -0.065 0.108 0.444 154 R N -1.933 118.591 120.500 0.041 0.000 2.070 154 R HA -0.338 nan 4.340 nan 0.000 0.233 154 R C 2.228 178.480 176.300 -0.080 0.000 1.137 154 R CA 3.420 59.484 56.100 -0.059 0.000 0.945 154 R CB -0.116 30.252 30.300 0.112 0.000 0.845 154 R HN -0.004 8.296 8.270 0.051 0.000 0.430 155 K N -0.122 120.357 120.400 0.130 0.000 2.063 155 K HA -0.340 nan 4.320 nan 0.000 0.208 155 K C 2.037 178.736 176.600 0.166 0.000 1.048 155 K CA 3.174 59.584 56.287 0.206 0.000 0.928 155 K CB -0.422 32.179 32.500 0.168 0.000 0.713 155 K HN -0.147 8.178 8.250 0.125 0.000 0.442 156 W N -0.867 120.415 121.300 -0.029 0.000 2.381 156 W HA -0.276 nan 4.660 nan 0.000 0.301 156 W C 1.844 178.323 176.519 -0.067 0.000 1.205 156 W CA 3.816 61.142 57.345 -0.033 0.000 1.285 156 W CB 0.098 29.531 29.460 -0.045 0.000 1.133 156 W HN 0.376 8.619 8.180 0.290 0.111 0.521 157 G N -2.020 106.748 108.800 -0.052 0.000 2.440 157 G HA2 -0.468 nan 3.960 nan 0.000 0.218 157 G HA3 -0.468 nan 3.960 nan 0.000 0.218 157 G C 1.053 175.726 174.900 -0.379 0.000 1.154 157 G CA 2.475 47.376 45.100 -0.332 0.000 0.767 157 G HN 0.265 8.454 8.290 0.134 0.182 0.552 158 Y N 0.987 121.235 120.300 -0.086 0.000 2.231 158 Y HA -0.132 nan 4.550 nan 0.000 0.294 158 Y C 2.821 178.637 175.900 -0.140 0.000 1.120 158 Y CA 2.205 60.246 58.100 -0.099 0.000 1.141 158 Y CB -0.323 38.112 38.460 -0.042 0.000 1.022 158 Y HN -0.154 7.918 8.280 -0.331 0.009 0.523 159 T N -5.921 108.654 114.554 0.034 0.000 2.942 159 T HA -0.130 nan 4.350 nan 0.000 0.265 159 T C 1.285 175.895 174.700 -0.150 0.000 1.062 159 T CA 2.100 64.181 62.100 -0.032 0.000 1.139 159 T CB 0.161 69.042 68.868 0.021 0.000 0.883 159 T HN 0.002 8.283 8.240 0.068 0.000 0.468 160 V N 1.289 120.988 119.914 -0.357 0.000 2.806 160 V HA 0.066 nan 4.120 nan 0.000 0.239 160 V C 1.490 177.234 176.094 -0.583 0.000 1.113 160 V CA 1.733 63.740 62.300 -0.488 0.000 1.137 160 V CB 0.943 32.349 31.823 -0.695 0.000 0.865 160 V HN 0.084 7.906 8.190 -0.434 0.108 0.482 161 K N -0.347 119.529 120.400 -0.873 0.000 2.155 161 K HA -0.060 nan 4.320 nan 0.000 0.203 161 K C 0.997 177.416 176.600 -0.301 0.000 1.052 161 K CA 1.191 57.096 56.287 -0.637 0.000 0.948 161 K CB 1.128 33.181 32.500 -0.745 0.000 0.728 161 K HN -0.009 7.583 8.250 -1.097 0.000 0.448 162 G N -2.362 106.299 108.800 -0.231 0.000 2.134 162 G HA2 -0.370 nan 3.960 nan 0.000 0.209 162 G HA3 -0.370 nan 3.960 nan 0.000 0.209 162 G C 0.062 174.939 174.900 -0.038 0.000 0.993 162 G CA -0.260 44.777 45.100 -0.105 0.000 0.669 162 G HN -0.466 7.658 8.290 -0.277 0.000 0.519 163 I N 0.498 121.058 120.570 -0.018 0.000 2.752 163 I HA -0.284 nan 4.170 nan 0.000 0.287 163 I C -0.675 175.549 176.117 0.179 0.000 1.188 163 I CA 0.888 62.229 61.300 0.068 0.000 1.427 163 I CB 0.398 38.417 38.000 0.032 0.000 1.365 163 I HN -0.143 8.011 8.210 -0.094 0.000 0.585 164 Q N 6.733 126.591 119.800 0.096 0.000 2.364 164 Q HA -0.086 nan 4.340 nan 0.000 0.267 164 Q C -0.026 175.934 176.000 -0.066 0.000 0.999 164 Q CA 0.061 55.864 55.803 0.001 0.000 0.886 164 Q CB 1.345 30.067 28.738 -0.025 0.000 1.243 164 Q HN 0.370 8.686 8.270 0.077 0.000 0.415 165 K N 7.045 127.196 120.400 -0.415 0.000 2.441 165 K HA -0.277 nan 4.320 nan 0.000 0.273 165 K C -1.143 174.976 176.600 -0.801 0.000 1.090 165 K CA 1.989 57.638 56.287 -1.063 0.000 1.158 165 K CB -0.885 30.905 32.500 -1.183 0.000 0.847 165 K HN 0.542 8.587 8.250 -0.341 0.000 0.483 166 Y N -3.274 116.866 120.300 -0.267 0.000 4.569 166 Y HA -0.359 nan 4.550 nan 0.000 0.237 166 Y C -0.337 175.672 175.900 0.181 0.000 1.090 166 Y CA 0.634 58.787 58.100 0.088 0.000 2.052 166 Y CB -2.982 35.469 38.460 -0.015 0.000 1.621 166 Y HN 0.408 7.956 8.280 -1.220 0.000 0.682 167 K N -3.873 116.734 120.400 0.346 0.000 2.374 167 K HA 0.102 nan 4.320 nan 0.000 0.202 167 K C -0.615 176.119 176.600 0.225 0.000 1.040 167 K CA -0.658 55.766 56.287 0.229 0.000 1.085 167 K CB 0.712 33.298 32.500 0.143 0.000 0.873 167 K HN -0.325 8.126 8.250 0.412 0.046 0.539 168 A N 0.324 123.320 122.820 0.293 0.000 2.440 168 A HA -0.016 nan 4.320 nan 0.000 0.251 168 A C -0.874 176.802 177.584 0.152 0.000 1.089 168 A CA 0.353 52.455 52.037 0.108 0.000 0.779 168 A CB 0.704 19.587 19.000 -0.194 0.000 1.022 168 A HN -0.727 7.669 8.150 0.521 0.067 0.492 169 K N 1.215 121.691 120.400 0.126 0.000 2.385 169 K HA 0.684 nan 4.320 nan 0.000 0.248 169 K C -1.425 175.263 176.600 0.146 0.000 0.955 169 K CA -2.089 54.308 56.287 0.184 0.000 0.816 169 K CB 3.219 35.819 32.500 0.167 0.000 1.250 169 K HN 0.527 8.828 8.250 0.085 0.000 0.434 170 I N 0.909 121.601 120.570 0.203 0.000 2.465 170 I HA 0.660 nan 4.170 nan 0.000 0.291 170 I C -1.299 174.754 176.117 -0.106 0.000 1.014 170 I CA -1.483 59.792 61.300 -0.043 0.000 1.093 170 I CB 2.598 40.490 38.000 -0.179 0.000 1.267 170 I HN 0.571 9.015 8.210 0.391 0.000 0.431 171 V N 5.694 125.507 119.914 -0.169 0.000 2.539 171 V HA 0.660 nan 4.120 nan 0.000 0.292 171 V C -1.306 174.684 176.094 -0.173 0.000 1.045 171 V CA -0.774 61.538 62.300 0.020 0.000 0.945 171 V CB 0.642 32.543 31.823 0.129 0.000 0.993 171 V HN 0.595 8.701 8.190 -0.141 0.000 0.464 172 F N 3.385 123.454 119.950 0.199 0.000 2.620 172 F HA 0.732 nan 4.527 nan 0.000 0.320 172 F C -1.863 174.097 175.800 0.267 0.000 1.069 172 F CA -2.019 56.051 58.000 0.116 0.000 0.953 172 F CB 4.754 43.760 39.000 0.009 0.000 1.322 172 F HN 0.989 9.447 8.300 0.427 0.098 0.479 173 A N -0.757 122.321 122.820 0.430 0.000 2.305 173 A HA 0.688 nan 4.320 nan 0.000 0.322 173 A C -1.441 176.301 177.584 0.264 0.000 1.187 173 A CA -2.152 50.134 52.037 0.415 0.000 0.825 173 A CB 1.194 20.529 19.000 0.559 0.000 1.164 173 A HN 0.610 8.954 8.150 0.323 0.000 0.498 174 A N 2.453 125.404 122.820 0.218 0.000 2.531 174 A HA -0.175 nan 4.320 nan 0.000 0.236 174 A C 0.417 178.051 177.584 0.084 0.000 1.062 174 A CA 1.154 53.272 52.037 0.135 0.000 0.760 174 A CB -0.263 18.803 19.000 0.110 0.000 0.995 174 A HN 0.483 8.777 8.150 0.240 0.000 0.501 175 G N 1.867 110.704 108.800 0.061 0.000 2.175 175 G HA2 -0.366 nan 3.960 nan 0.000 0.244 175 G HA3 -0.366 nan 3.960 nan 0.000 0.244 175 G C -1.107 173.822 174.900 0.048 0.000 0.982 175 G CA -0.167 44.950 45.100 0.029 0.000 0.641 175 G HN 0.228 8.564 8.290 0.077 0.000 0.527 176 N N -0.359 118.390 118.700 0.081 0.000 2.416 176 N HA -0.202 nan 4.740 nan 0.000 0.246 176 N C -1.681 173.977 175.510 0.247 0.000 1.260 176 N CA 0.436 53.569 53.050 0.138 0.000 0.897 176 N CB 0.897 39.506 38.487 0.202 0.000 1.110 176 N HN -0.669 7.697 8.380 0.095 0.071 0.439 177 F N 2.079 122.090 119.950 0.101 0.000 2.689 177 F HA 0.262 nan 4.527 nan 0.000 0.332 177 F C -1.705 174.196 175.800 0.168 0.000 1.209 177 F CA -0.109 57.926 58.000 0.059 0.000 1.028 177 F CB 2.617 41.610 39.000 -0.011 0.000 1.291 177 F HN -0.190 8.503 8.300 0.278 -0.227 0.500 178 W N 4.496 125.420 121.300 -0.627 0.000 2.252 178 W HA 0.306 nan 4.660 nan 0.000 0.338 178 W C -2.406 173.792 176.519 -0.535 0.000 0.914 178 W CA -1.345 55.736 57.345 -0.441 0.000 1.754 178 W CB 0.860 30.197 29.460 -0.205 0.000 1.135 178 W HN 0.275 8.009 8.180 -0.743 0.000 0.531 179 G N -1.564 106.582 108.800 -1.089 0.000 2.357 179 G HA2 -0.261 nan 3.960 nan 0.000 0.289 179 G HA3 -0.261 nan 3.960 nan 0.000 0.289 179 G C -1.955 172.503 174.900 -0.737 0.000 1.302 179 G CA -0.508 44.142 45.100 -0.751 0.000 0.936 179 G HN -0.719 6.412 8.290 -1.931 0.000 0.513 180 R N -2.145 118.096 120.500 -0.432 0.000 2.596 180 R HA 0.281 nan 4.340 nan 0.000 0.369 180 R C -0.759 175.346 176.300 -0.324 0.000 1.042 180 R CA -0.395 55.504 56.100 -0.334 0.000 1.120 180 R CB 1.156 31.331 30.300 -0.208 0.000 1.353 180 R HN 0.198 8.267 8.270 -0.335 0.000 0.564 181 T N -2.676 111.672 114.554 -0.345 0.000 2.828 181 T HA 0.103 nan 4.350 nan 0.000 0.290 181 T C 1.587 176.144 174.700 -0.239 0.000 1.019 181 T CA -1.147 60.803 62.100 -0.248 0.000 1.031 181 T CB 1.379 70.137 68.868 -0.182 0.000 1.001 181 T HN -0.672 7.304 8.240 -0.439 0.000 0.531 182 L N 1.558 122.695 121.223 -0.145 0.000 2.043 182 L HA -0.302 nan 4.340 nan 0.000 0.212 182 L C 1.903 178.760 176.870 -0.022 0.000 1.075 182 L CA 3.062 57.861 54.840 -0.068 0.000 0.752 182 L CB -0.547 41.484 42.059 -0.047 0.000 0.891 182 L HN 0.474 8.627 8.230 -0.127 0.000 0.432 183 S N -1.092 114.594 115.700 -0.023 0.000 2.368 183 S HA -0.383 nan 4.470 nan 0.000 0.225 183 S C 1.623 176.225 174.600 0.002 0.000 1.030 183 S CA 3.638 61.915 58.200 0.129 0.000 0.999 183 S CB -0.448 62.926 63.200 0.290 0.000 0.844 183 S HN 0.189 8.479 8.310 -0.035 -0.001 0.459 184 A N 0.727 123.190 122.820 -0.596 0.000 1.877 184 A HA -0.186 nan 4.320 nan 0.000 0.216 184 A C 2.285 179.419 177.584 -0.750 0.000 1.186 184 A CA 2.711 53.901 52.037 -1.412 0.000 0.620 184 A CB -0.533 17.435 19.000 -1.719 0.000 0.822 184 A HN -0.674 7.088 8.150 -0.510 0.081 0.443 185 I N -6.069 114.270 120.570 -0.386 0.000 2.830 185 I HA -0.318 nan 4.170 nan 0.000 0.263 185 I C 1.955 178.037 176.117 -0.058 0.000 1.230 185 I CA 2.931 64.147 61.300 -0.140 0.000 1.480 185 I CB -0.542 37.472 38.000 0.023 0.000 1.095 185 I HN 0.159 8.156 8.210 -0.355 0.000 0.455 186 S N 2.406 118.106 115.700 0.000 0.000 2.447 186 S HA -0.167 nan 4.470 nan 0.000 0.233 186 S C 0.833 175.414 174.600 -0.033 0.000 1.006 186 S CA 3.251 61.470 58.200 0.030 0.000 0.957 186 S CB -0.268 63.057 63.200 0.208 0.000 0.773 186 S HN -0.046 8.111 8.310 0.001 0.154 0.507 187 S N -1.901 113.726 115.700 -0.123 0.000 2.556 187 S HA 0.053 nan 4.470 nan 0.000 0.216 187 S C -0.243 174.235 174.600 -0.204 0.000 0.970 187 S CA 0.074 58.067 58.200 -0.346 0.000 0.912 187 S CB 0.588 63.064 63.200 -1.205 0.000 0.790 187 S HN -0.618 7.466 8.310 -0.173 0.123 0.504 188 S N 1.653 117.269 115.700 -0.140 0.000 2.565 188 S HA -0.023 nan 4.470 nan 0.000 0.276 188 S C 0.859 175.495 174.600 0.060 0.000 1.326 188 S CA 0.107 58.312 58.200 0.009 0.000 1.045 188 S CB 0.992 64.254 63.200 0.103 0.000 0.918 188 S HN -0.609 7.403 8.310 -0.164 0.199 0.505 189 T N -0.948 113.679 114.554 0.122 0.000 3.092 189 T HA 0.225 nan 4.350 nan 0.000 0.258 189 T C -0.307 174.536 174.700 0.238 0.000 1.031 189 T CA -1.249 60.941 62.100 0.151 0.000 0.925 189 T CB -0.107 68.808 68.868 0.077 0.000 1.036 189 T HN 0.159 8.467 8.240 0.113 0.000 0.544 190 D N 3.206 123.738 120.400 0.219 0.000 2.359 190 D HA 0.439 nan 4.640 nan 0.000 0.230 190 D C -0.706 175.486 176.300 -0.180 0.000 1.118 190 D CA -3.301 50.738 54.000 0.065 0.000 0.844 190 D CB 1.447 42.295 40.800 0.080 0.000 1.059 190 D HN -0.483 7.952 8.370 0.234 0.075 0.493 191 P HA -0.223 nan 4.420 nan 0.000 0.217 191 P C 0.955 177.919 177.300 -0.561 0.000 1.148 191 P CA 2.073 64.670 63.100 -0.838 0.000 0.828 191 P CB 0.270 31.739 31.700 -0.385 0.000 0.783 192 T N -1.301 113.096 114.554 -0.262 0.000 2.881 192 T HA -0.183 nan 4.350 nan 0.000 0.270 192 T C 1.437 176.122 174.700 -0.024 0.000 1.068 192 T CA 3.233 65.256 62.100 -0.129 0.000 1.131 192 T CB -0.531 68.292 68.868 -0.075 0.000 0.871 192 T HN -0.524 7.788 8.240 -0.201 -0.192 0.479 193 S N 1.709 117.397 115.700 -0.020 0.000 2.421 193 S HA -0.081 nan 4.470 nan 0.000 0.224 193 S C 1.134 175.914 174.600 0.299 0.000 1.035 193 S CA 2.265 60.545 58.200 0.132 0.000 0.953 193 S CB 0.941 64.229 63.200 0.147 0.000 0.810 193 S HN -0.140 7.977 8.310 -0.101 0.133 0.497 194 Y N -2.279 118.150 120.300 0.215 0.000 2.507 194 Y HA 0.204 nan 4.550 nan 0.000 0.263 194 Y C -1.040 175.079 175.900 0.366 0.000 1.093 194 Y CA -2.482 55.809 58.100 0.317 0.000 1.285 194 Y CB 0.530 38.916 38.460 -0.122 0.000 1.115 194 Y HN -0.876 7.226 8.280 -0.296 0.000 0.533 195 D N 2.921 123.217 120.400 -0.174 0.000 2.487 195 D HA -0.218 nan 4.640 nan 0.000 0.243 195 D C 0.940 177.057 176.300 -0.304 0.000 1.154 195 D CA 1.993 55.923 54.000 -0.117 0.000 0.876 195 D CB -0.074 40.559 40.800 -0.277 0.000 1.161 195 D HN -0.253 7.672 8.370 -0.564 0.106 0.478 196 G N 5.274 113.960 108.800 -0.190 0.000 2.179 196 G HA2 -0.372 nan 3.960 nan 0.000 0.260 196 G HA3 -0.372 nan 3.960 nan 0.000 0.260 196 G C -0.519 174.094 174.900 -0.477 0.000 0.977 196 G CA 0.222 45.083 45.100 -0.399 0.000 0.641 196 G HN 0.368 8.677 8.290 0.031 0.000 0.533 197 F N 3.011 123.012 119.950 0.085 0.000 2.578 197 F HA 0.068 nan 4.527 nan 0.000 0.314 197 F C 0.761 176.405 175.800 -0.258 0.000 1.225 197 F CA -2.219 55.776 58.000 -0.009 0.000 1.215 197 F CB -1.941 37.116 39.000 0.096 0.000 1.448 197 F HN -0.403 7.911 8.300 0.119 0.058 0.548 198 G N 2.389 111.097 108.800 -0.154 0.000 2.681 198 G HA2 -0.373 nan 3.960 nan 0.000 0.320 198 G HA3 -0.373 nan 3.960 nan 0.000 0.320 198 G C -2.426 172.065 174.900 -0.680 0.000 1.339 198 G CA -0.825 44.096 45.100 -0.298 0.000 0.916 198 G HN -0.608 7.565 8.290 -0.087 0.065 0.559 199 P HA -0.035 nan 4.420 nan 0.000 0.267 199 P C -1.479 175.463 177.300 -0.597 0.000 1.200 199 P CA -0.023 62.791 63.100 -0.478 0.000 0.772 199 P CB 0.578 32.153 31.700 -0.209 0.000 0.855 200 F N -0.734 119.197 119.950 -0.031 0.000 2.408 200 F HA 0.176 nan 4.527 nan 0.000 0.325 200 F C 0.227 175.959 175.800 -0.112 0.000 1.082 200 F CA -1.598 56.367 58.000 -0.058 0.000 1.032 200 F CB 0.981 39.943 39.000 -0.063 0.000 1.259 200 F HN -0.116 8.094 8.300 -0.149 0.000 0.503 201 M N 3.527 123.142 119.600 0.024 0.000 2.268 201 M HA 0.170 nan 4.480 nan 0.000 0.349 201 M C -2.062 174.053 176.300 -0.307 0.000 1.485 201 M CA -2.574 52.587 55.300 -0.232 0.000 1.094 201 M CB -0.014 32.305 32.600 -0.468 0.000 1.843 201 M HN 0.250 8.615 8.290 0.125 0.000 0.460 202 P HA 0.094 nan 4.420 nan 0.000 0.276 202 P C 0.056 177.268 177.300 -0.147 0.000 1.252 202 P CA -0.209 62.823 63.100 -0.114 0.000 0.802 202 P CB 0.523 32.198 31.700 -0.041 0.000 1.035 203 G N -1.012 107.811 108.800 0.038 0.000 2.176 203 G HA2 -0.322 nan 3.960 nan 0.000 0.253 203 G HA3 -0.322 nan 3.960 nan 0.000 0.253 203 G C -0.963 174.223 174.900 0.478 0.000 0.979 203 G CA 0.197 45.408 45.100 0.185 0.000 0.641 203 G HN 0.543 8.872 8.290 0.065 0.000 0.530 204 F N 0.041 120.116 119.950 0.208 0.000 2.332 204 F HA 0.419 nan 4.527 nan 0.000 0.368 204 F C -0.948 175.003 175.800 0.252 0.000 1.110 204 F CA -3.187 55.003 58.000 0.317 0.000 1.087 204 F CB -0.237 38.901 39.000 0.229 0.000 1.235 204 F HN -0.615 7.805 8.300 0.281 0.049 0.470 205 D N 4.763 125.427 120.400 0.440 0.000 2.168 205 D HA 0.311 nan 4.640 nan 0.000 0.246 205 D C -1.527 174.956 176.300 0.304 0.000 1.050 205 D CA -0.690 53.476 54.000 0.277 0.000 0.857 205 D CB 2.499 43.406 40.800 0.179 0.000 1.169 205 D HN 0.584 9.227 8.370 0.455 0.000 0.453 206 I N 1.454 122.153 120.570 0.216 0.000 2.474 206 I HA 0.659 nan 4.170 nan 0.000 0.294 206 I C -0.639 175.571 176.117 0.155 0.000 1.005 206 I CA -0.946 60.483 61.300 0.215 0.000 1.113 206 I CB 2.523 40.614 38.000 0.151 0.000 1.289 206 I HN -0.018 8.288 8.210 0.161 0.000 0.436 207 I N 1.133 121.811 120.570 0.180 0.000 3.042 207 I HA 0.723 nan 4.170 nan 0.000 0.310 207 I C -2.789 173.422 176.117 0.157 0.000 1.117 207 I CA -3.700 57.674 61.300 0.124 0.000 1.003 207 I CB 2.083 40.123 38.000 0.067 0.000 1.228 207 I HN 0.718 9.080 8.210 0.253 0.000 0.443 208 P HA -0.017 nan 4.420 nan 0.000 0.272 208 P C -1.905 175.508 177.300 0.188 0.000 1.223 208 P CA -0.234 62.940 63.100 0.124 0.000 0.784 208 P CB 0.318 32.054 31.700 0.059 0.000 0.923 209 Y N 2.933 123.262 120.300 0.047 0.000 2.314 209 Y HA -0.236 nan 4.550 nan 0.000 0.334 209 Y C 0.201 176.002 175.900 -0.166 0.000 1.266 209 Y CA 0.082 58.195 58.100 0.021 0.000 1.391 209 Y CB 0.794 39.263 38.460 0.014 0.000 1.306 209 Y HN -0.117 8.324 8.280 0.268 0.000 0.558 210 N N 2.438 120.388 118.700 -1.249 0.000 2.725 210 N HA -0.370 nan 4.740 nan 0.000 0.251 210 N C -1.938 173.218 175.510 -0.590 0.000 1.031 210 N CA 0.843 53.007 53.050 -1.477 0.000 0.720 210 N CB -0.549 37.360 38.487 -0.964 0.000 0.930 210 N HN 0.428 7.865 8.380 -1.571 0.000 0.543 211 D N -1.302 118.954 120.400 -0.241 0.000 2.346 211 D HA 0.126 nan 4.640 nan 0.000 0.255 211 D C 0.011 176.352 176.300 0.068 0.000 1.276 211 D CA -1.053 52.923 54.000 -0.041 0.000 0.941 211 D CB 1.128 41.910 40.800 -0.029 0.000 1.199 211 D HN -0.475 7.818 8.370 -0.128 0.000 0.537 212 L N 3.608 124.885 121.223 0.091 0.000 2.046 212 L HA -0.027 nan 4.340 nan 0.000 0.208 212 L C -0.375 176.475 176.870 -0.033 0.000 1.077 212 L CA 3.792 58.650 54.840 0.031 0.000 0.747 212 L CB -2.815 39.260 42.059 0.026 0.000 0.896 212 L HN 0.503 8.782 8.230 0.081 0.000 0.432 213 P HA -0.199 nan 4.420 nan 0.000 0.216 213 P C 1.129 178.396 177.300 -0.054 0.000 1.150 213 P CA 3.287 66.366 63.100 -0.036 0.000 0.837 213 P CB -0.758 30.927 31.700 -0.024 0.000 0.786 214 A N -2.677 120.113 122.820 -0.051 0.000 1.930 214 A HA -0.184 nan 4.320 nan 0.000 0.217 214 A C 2.162 179.675 177.584 -0.118 0.000 1.175 214 A CA 3.031 55.032 52.037 -0.060 0.000 0.627 214 A CB -0.716 18.265 19.000 -0.030 0.000 0.815 214 A HN -0.292 8.130 8.150 -0.036 -0.293 0.443 215 L N -0.934 120.188 121.223 -0.169 0.000 1.994 215 L HA -0.437 nan 4.340 nan 0.000 0.208 215 L C 1.594 178.302 176.870 -0.269 0.000 1.071 215 L CA 3.249 57.894 54.840 -0.326 0.000 0.745 215 L CB -0.287 41.512 42.059 -0.433 0.000 0.892 215 L HN -0.230 7.854 8.230 -0.121 0.074 0.431 216 E N -1.088 119.001 120.200 -0.186 0.000 2.097 216 E HA -0.459 nan 4.350 nan 0.000 0.196 216 E C 1.422 177.910 176.600 -0.188 0.000 1.000 216 E CA 3.193 59.499 56.400 -0.156 0.000 0.804 216 E CB -0.237 29.426 29.700 -0.061 0.000 0.740 216 E HN -0.129 8.141 8.360 -0.151 0.000 0.454 217 R N -2.542 117.877 120.500 -0.135 0.000 2.081 217 R HA -0.224 nan 4.340 nan 0.000 0.235 217 R C 2.421 178.641 176.300 -0.134 0.000 1.131 217 R CA 2.579 58.613 56.100 -0.111 0.000 0.960 217 R CB 0.249 30.506 30.300 -0.072 0.000 0.856 217 R HN -0.394 7.802 8.270 -0.115 0.005 0.436 218 A N -0.282 122.448 122.820 -0.150 0.000 1.930 218 A HA -0.153 nan 4.320 nan 0.000 0.217 218 A C 2.194 179.671 177.584 -0.179 0.000 1.175 218 A CA 2.694 54.648 52.037 -0.139 0.000 0.627 218 A CB -0.531 18.384 19.000 -0.141 0.000 0.815 218 A HN -0.053 7.925 8.150 -0.157 0.078 0.443 219 L N -4.091 116.963 121.223 -0.283 0.000 2.650 219 L HA -0.202 nan 4.340 nan 0.000 0.235 219 L C 0.576 177.180 176.870 -0.443 0.000 1.149 219 L CA 0.627 55.243 54.840 -0.374 0.000 0.887 219 L CB -1.337 40.418 42.059 -0.508 0.000 1.021 219 L HN -0.078 7.863 8.230 -0.302 0.108 0.441 220 Q N -3.246 116.379 119.800 -0.292 0.000 2.311 220 Q HA -0.099 nan 4.340 nan 0.000 0.203 220 Q C 1.004 176.948 176.000 -0.094 0.000 0.954 220 Q CA 0.322 56.014 55.803 -0.186 0.000 0.885 220 Q CB 0.136 28.805 28.738 -0.115 0.000 0.963 220 Q HN -0.785 7.250 8.270 -0.235 0.094 0.471 221 D N 1.687 122.039 120.400 -0.080 0.000 2.336 221 D HA 0.264 nan 4.640 nan 0.000 0.249 221 D C -0.197 176.094 176.300 -0.016 0.000 1.213 221 D CA -2.737 51.244 54.000 -0.031 0.000 0.870 221 D CB 1.617 42.408 40.800 -0.015 0.000 1.076 221 D HN -0.931 7.341 8.370 -0.105 0.034 0.483 222 P HA -0.121 nan 4.420 nan 0.000 0.228 222 P C -0.130 177.183 177.300 0.022 0.000 1.151 222 P CA 1.228 64.339 63.100 0.018 0.000 0.770 222 P CB 0.138 31.848 31.700 0.017 0.000 0.786 223 N N -1.941 116.774 118.700 0.026 0.000 2.461 223 N HA 0.020 nan 4.740 nan 0.000 0.188 223 N C -0.489 175.046 175.510 0.043 0.000 1.134 223 N CA 0.206 53.279 53.050 0.038 0.000 0.878 223 N CB 0.600 39.121 38.487 0.057 0.000 0.972 223 N HN -0.414 8.220 8.380 0.022 -0.241 0.456 224 V N 0.712 120.649 119.914 0.038 0.000 2.470 224 V HA -0.010 nan 4.120 nan 0.000 0.276 224 V C -0.826 175.313 176.094 0.075 0.000 1.040 224 V CA 0.944 63.271 62.300 0.045 0.000 1.008 224 V CB -0.877 30.954 31.823 0.012 0.000 0.990 224 V HN -0.380 7.764 8.190 0.026 0.062 0.477 225 A N 7.490 130.358 122.820 0.081 0.000 1.997 225 A HA 0.346 nan 4.320 nan 0.000 0.212 225 A C -1.651 176.009 177.584 0.126 0.000 1.178 225 A CA 1.668 53.804 52.037 0.164 0.000 0.698 225 A CB 1.660 20.724 19.000 0.107 0.000 0.842 225 A HN 1.099 9.284 8.150 0.059 0.000 0.458 226 A N -4.438 118.395 122.820 0.022 0.000 2.599 226 A HA 0.820 nan 4.320 nan 0.000 0.290 226 A C -3.141 174.422 177.584 -0.034 0.000 1.101 226 A CA -0.279 51.733 52.037 -0.041 0.000 0.674 226 A CB 3.104 22.024 19.000 -0.134 0.000 1.277 226 A HN -0.770 7.388 8.150 0.014 0.000 0.419 227 F N 0.279 120.095 119.950 -0.223 0.000 2.539 227 F HA 0.766 nan 4.527 nan 0.000 0.328 227 F C -2.915 172.733 175.800 -0.253 0.000 1.148 227 F CA -2.297 55.543 58.000 -0.266 0.000 0.940 227 F CB 3.667 42.550 39.000 -0.195 0.000 1.194 227 F HN 0.478 8.796 8.300 0.031 0.000 0.438 228 M N 9.282 128.375 119.600 -0.845 0.000 2.180 228 M HA 0.786 nan 4.480 nan 0.000 0.350 228 M C -2.468 173.348 176.300 -0.806 0.000 1.125 228 M CA -0.894 53.954 55.300 -0.754 0.000 1.031 228 M CB 1.950 34.079 32.600 -0.786 0.000 1.623 228 M HN 0.415 8.160 8.290 -0.909 0.000 0.451 229 V N 1.274 120.871 119.914 -0.528 0.000 3.049 229 V HA 0.544 nan 4.120 nan 0.000 0.309 229 V C -1.844 174.232 176.094 -0.029 0.000 1.148 229 V CA -2.598 59.537 62.300 -0.274 0.000 0.990 229 V CB 2.892 34.599 31.823 -0.193 0.000 1.039 229 V HN 0.932 8.911 8.190 -0.352 0.000 0.430 230 E N 2.790 123.029 120.200 0.065 0.000 2.197 230 E HA 0.309 nan 4.350 nan 0.000 0.281 230 E C -2.023 174.716 176.600 0.232 0.000 0.995 230 E CA -2.602 53.850 56.400 0.087 0.000 0.808 230 E CB 0.430 30.149 29.700 0.033 0.000 1.093 230 E HN 0.251 8.660 8.360 0.081 0.000 0.394 231 P HA -0.174 nan 4.420 nan 0.000 0.218 231 P C -1.047 176.444 177.300 0.317 0.000 1.148 231 P CA 1.242 64.512 63.100 0.284 0.000 0.822 231 P CB 0.422 32.249 31.700 0.213 0.000 0.784 232 I N -4.391 116.317 120.570 0.231 0.000 2.571 232 I HA 0.088 nan 4.170 nan 0.000 0.289 232 I C -1.989 174.176 176.117 0.081 0.000 1.115 232 I CA -1.539 59.874 61.300 0.188 0.000 1.045 232 I CB 3.308 41.387 38.000 0.131 0.000 1.238 232 I HN -0.748 7.545 8.210 0.175 0.022 0.424 233 Q N 6.502 126.285 119.800 -0.029 0.000 2.323 233 Q HA 0.049 nan 4.340 nan 0.000 0.257 233 Q C 0.816 176.804 176.000 -0.020 0.000 1.022 233 Q CA -0.252 55.484 55.803 -0.111 0.000 0.919 233 Q CB 0.098 28.645 28.738 -0.318 0.000 1.220 233 Q HN 0.114 8.385 8.270 0.001 0.000 0.427 234 G N 5.680 114.490 108.800 0.018 0.000 2.556 234 G HA2 -0.343 nan 3.960 nan 0.000 0.215 234 G HA3 -0.343 nan 3.960 nan 0.000 0.215 234 G C 0.929 175.814 174.900 -0.025 0.000 1.258 234 G CA 1.971 47.083 45.100 0.020 0.000 0.811 234 G HN 0.055 8.510 8.290 0.036 -0.144 0.557 235 E N 1.015 121.177 120.200 -0.063 0.000 2.333 235 E HA -0.274 nan 4.350 nan 0.000 0.198 235 E C 1.169 177.714 176.600 -0.091 0.000 1.007 235 E CA 2.030 58.308 56.400 -0.203 0.000 0.845 235 E CB -1.178 28.244 29.700 -0.465 0.000 0.766 235 E HN 0.200 8.557 8.360 -0.006 0.000 0.507 236 A N -3.203 119.644 122.820 0.046 0.000 2.119 236 A HA -0.053 nan 4.320 nan 0.000 0.217 236 A C 0.412 178.107 177.584 0.185 0.000 1.153 236 A CA 0.619 52.754 52.037 0.163 0.000 0.692 236 A CB 0.294 19.303 19.000 0.014 0.000 0.799 236 A HN -0.053 8.062 8.150 0.010 0.042 0.458 237 G N -5.265 103.579 108.800 0.073 0.000 2.245 237 G HA2 -0.232 nan 3.960 nan 0.000 0.116 237 G HA3 -0.232 nan 3.960 nan 0.000 0.116 237 G C -1.331 173.579 174.900 0.017 0.000 1.054 237 G CA -0.519 44.610 45.100 0.049 0.000 0.728 237 G HN -0.336 7.799 8.290 0.017 0.166 0.483 238 V N -2.170 117.751 119.914 0.012 0.000 5.949 238 V HA -0.485 nan 4.120 nan 0.000 0.287 238 V C 0.257 176.374 176.094 0.038 0.000 0.603 238 V CA 1.078 63.393 62.300 0.024 0.000 0.608 238 V CB -2.603 29.232 31.823 0.020 0.000 0.259 238 V HN -0.037 8.041 8.190 0.005 0.115 0.742 239 V N -1.868 118.074 119.914 0.045 0.000 2.389 239 V HA 0.415 nan 4.120 nan 0.000 0.264 239 V C -0.500 175.695 176.094 0.168 0.000 1.049 239 V CA -1.682 60.671 62.300 0.089 0.000 0.932 239 V CB -0.004 31.873 31.823 0.091 0.000 1.011 239 V HN -0.378 7.825 8.190 0.020 0.000 0.475 240 V N 8.331 128.317 119.914 0.121 0.000 2.461 240 V HA 0.416 nan 4.120 nan 0.000 0.275 240 V C -1.047 175.095 176.094 0.081 0.000 1.047 240 V CA -2.849 59.519 62.300 0.113 0.000 0.955 240 V CB -0.388 31.459 31.823 0.039 0.000 0.988 240 V HN 0.434 8.671 8.190 0.078 0.000 0.471 241 P HA 0.240 nan 4.420 nan 0.000 0.274 241 P C -1.161 176.086 177.300 -0.089 0.000 1.246 241 P CA -0.916 62.072 63.100 -0.187 0.000 0.795 241 P CB 1.122 32.615 31.700 -0.345 0.000 1.006 242 D N -0.235 120.086 120.400 -0.132 0.000 2.399 242 D HA 0.145 nan 4.640 nan 0.000 0.241 242 D C -0.367 175.945 176.300 0.020 0.000 1.133 242 D CA -1.022 52.950 54.000 -0.047 0.000 0.890 242 D CB -0.608 40.159 40.800 -0.055 0.000 1.201 242 D HN -0.166 8.402 8.370 -0.257 -0.352 0.432 243 P HA -0.310 nan 4.420 nan 0.000 0.265 243 P C -0.110 177.225 177.300 0.057 0.000 1.193 243 P CA 0.411 63.535 63.100 0.039 0.000 0.765 243 P CB -0.255 31.458 31.700 0.021 0.000 0.823 244 G N 3.287 112.132 108.800 0.075 0.000 2.232 244 G HA2 -0.421 nan 3.960 nan 0.000 0.226 244 G HA3 -0.421 nan 3.960 nan 0.000 0.226 244 G C 0.613 175.562 174.900 0.081 0.000 0.996 244 G CA -0.087 45.051 45.100 0.063 0.000 0.626 244 G HN 0.286 9.016 8.290 0.083 -0.390 0.509 245 Y N 3.232 123.513 120.300 -0.031 0.000 2.097 245 Y HA -0.349 nan 4.550 nan 0.000 0.282 245 Y C 0.469 176.346 175.900 -0.038 0.000 1.152 245 Y CA 4.054 62.117 58.100 -0.060 0.000 1.136 245 Y CB 0.107 38.503 38.460 -0.106 0.000 0.975 245 Y HN -0.228 8.094 8.280 0.200 0.078 0.498 246 L N -3.282 117.893 121.223 -0.080 0.000 2.083 246 L HA -0.470 nan 4.340 nan 0.000 0.209 246 L C 2.284 179.096 176.870 -0.096 0.000 1.083 246 L CA 2.641 57.411 54.840 -0.117 0.000 0.752 246 L CB -0.542 41.594 42.059 0.128 0.000 0.899 246 L HN -0.625 7.815 8.230 0.119 -0.138 0.433 247 M N -1.133 118.447 119.600 -0.034 0.000 2.132 247 M HA -0.356 nan 4.480 nan 0.000 0.263 247 M C 2.349 178.597 176.300 -0.086 0.000 1.065 247 M CA 4.127 59.415 55.300 -0.021 0.000 1.122 247 M CB -0.208 32.397 32.600 0.008 0.000 1.365 247 M HN -0.465 8.016 8.290 0.002 -0.190 0.411 248 G N -0.360 108.365 108.800 -0.125 0.000 2.418 248 G HA2 -0.343 nan 3.960 nan 0.000 0.217 248 G HA3 -0.343 nan 3.960 nan 0.000 0.217 248 G C 1.019 175.771 174.900 -0.246 0.000 1.158 248 G CA 2.339 47.351 45.100 -0.146 0.000 0.771 248 G HN 0.098 8.245 8.290 -0.106 0.080 0.545 249 V N 3.792 123.447 119.914 -0.431 0.000 2.287 249 V HA -0.442 nan 4.120 nan 0.000 0.248 249 V C 2.020 177.811 176.094 -0.505 0.000 1.053 249 V CA 3.881 65.837 62.300 -0.574 0.000 1.027 249 V CB -0.855 30.436 31.823 -0.886 0.000 0.646 249 V HN 0.316 8.206 8.190 -0.500 0.000 0.447 250 R N -0.953 119.320 120.500 -0.380 0.000 2.073 250 R HA -0.343 nan 4.340 nan 0.000 0.234 250 R C 1.530 177.790 176.300 -0.067 0.000 1.134 250 R CA 2.514 58.554 56.100 -0.100 0.000 0.952 250 R CB -0.974 29.396 30.300 0.117 0.000 0.850 250 R HN -0.061 8.007 8.270 -0.338 0.000 0.433 251 E N -0.211 119.940 120.200 -0.083 0.000 2.051 251 E HA -0.293 nan 4.350 nan 0.000 0.192 251 E C 2.501 179.054 176.600 -0.078 0.000 0.991 251 E CA 3.095 59.456 56.400 -0.065 0.000 0.799 251 E CB -0.195 29.468 29.700 -0.061 0.000 0.748 251 E HN -0.304 7.996 8.360 -0.100 0.000 0.449 252 L N -0.790 120.379 121.223 -0.091 0.000 2.017 252 L HA -0.320 nan 4.340 nan 0.000 0.208 252 L C 2.449 179.337 176.870 0.029 0.000 1.073 252 L CA 3.002 57.825 54.840 -0.027 0.000 0.745 252 L CB -0.627 41.386 42.059 -0.076 0.000 0.894 252 L HN 0.190 8.343 8.230 -0.129 0.000 0.432 253 C N -1.531 117.740 119.300 -0.048 0.000 2.429 253 C HA -0.403 nan 4.460 nan 0.000 0.277 253 C C 2.310 177.316 174.990 0.026 0.000 1.262 253 C CA 4.669 63.688 59.018 0.001 0.000 1.733 253 C CB -1.998 25.733 27.740 -0.015 0.000 2.010 253 C HN 0.379 8.531 8.230 -0.130 0.000 0.483 254 T N 2.241 116.794 114.554 -0.002 0.000 2.708 254 T HA -0.331 nan 4.350 nan 0.000 0.266 254 T C 2.248 176.923 174.700 -0.042 0.000 1.037 254 T CA 4.608 66.705 62.100 -0.005 0.000 1.146 254 T CB -0.532 68.329 68.868 -0.011 0.000 0.865 254 T HN 0.095 8.325 8.240 -0.016 0.000 0.435 255 R N 1.363 121.791 120.500 -0.120 0.000 2.120 255 R HA -0.298 nan 4.340 nan 0.000 0.234 255 R C 1.586 177.672 176.300 -0.356 0.000 1.123 255 R CA 2.639 58.582 56.100 -0.262 0.000 0.975 255 R CB 0.034 30.101 30.300 -0.388 0.000 0.866 255 R HN -0.140 8.065 8.270 -0.108 0.000 0.446 256 H N -4.185 114.882 119.070 -0.004 0.000 2.520 256 H HA 0.266 nan 4.556 nan 0.000 0.284 256 H C -1.973 173.385 175.328 0.049 0.000 1.037 256 H CA -0.897 55.156 56.048 0.008 0.000 1.168 256 H CB -0.485 29.267 29.762 -0.016 0.000 1.497 256 H HN -0.687 7.434 8.280 -0.049 0.130 0.547 257 Q N -1.667 118.215 119.800 0.137 0.000 2.451 257 Q HA -0.451 nan 4.340 nan 0.000 0.305 257 Q C -1.797 174.379 176.000 0.293 0.000 1.345 257 Q CA 0.763 56.692 55.803 0.210 0.000 0.854 257 Q CB -1.426 27.432 28.738 0.199 0.000 1.162 257 Q HN -0.555 7.586 8.270 0.071 0.172 0.440 258 V N -1.583 118.436 119.914 0.174 0.000 2.604 258 V HA 0.513 nan 4.120 nan 0.000 0.305 258 V C -0.768 175.316 176.094 -0.016 0.000 1.043 258 V CA -1.496 60.878 62.300 0.122 0.000 0.888 258 V CB 2.309 34.186 31.823 0.090 0.000 0.995 258 V HN -0.014 8.147 8.190 0.126 0.105 0.429 259 L N 3.694 124.827 121.223 -0.150 0.000 2.380 259 L HA 0.201 nan 4.340 nan 0.000 0.273 259 L C -0.857 176.001 176.870 -0.021 0.000 1.138 259 L CA -0.225 54.469 54.840 -0.243 0.000 0.832 259 L CB 0.672 42.458 42.059 -0.456 0.000 1.124 259 L HN 0.455 8.620 8.230 -0.108 0.000 0.454 260 F N 6.214 126.057 119.950 -0.179 0.000 2.350 260 F HA 0.507 nan 4.527 nan 0.000 0.365 260 F C -1.868 173.810 175.800 -0.204 0.000 1.122 260 F CA -3.615 54.308 58.000 -0.128 0.000 1.139 260 F CB 0.189 39.141 39.000 -0.080 0.000 1.220 260 F HN 0.186 8.837 8.300 0.041 -0.327 0.499 261 I N 8.586 129.175 120.570 0.032 0.000 2.312 261 I HA 0.319 nan 4.170 nan 0.000 0.290 261 I C -2.171 173.792 176.117 -0.257 0.000 1.008 261 I CA -1.077 60.074 61.300 -0.247 0.000 1.226 261 I CB 1.093 38.905 38.000 -0.313 0.000 1.371 261 I HN 0.837 9.114 8.210 0.112 0.000 0.468 262 A N 8.585 131.165 122.820 -0.400 0.000 2.249 262 A HA 0.401 nan 4.320 nan 0.000 0.314 262 A C -2.385 175.059 177.584 -0.234 0.000 1.290 262 A CA -2.008 49.851 52.037 -0.297 0.000 0.893 262 A CB 1.417 20.166 19.000 -0.419 0.000 1.165 262 A HN 1.012 8.878 8.150 -0.473 0.000 0.530 263 D N 4.902 125.205 120.400 -0.162 0.000 2.422 263 D HA -0.004 nan 4.640 nan 0.000 0.227 263 D C 0.114 176.374 176.300 -0.065 0.000 1.190 263 D CA -0.764 53.157 54.000 -0.132 0.000 0.905 263 D CB 0.396 41.129 40.800 -0.112 0.000 1.034 263 D HN 0.390 8.566 8.370 -0.130 0.116 0.507 264 E N 4.514 124.663 120.200 -0.085 0.000 2.496 264 E HA 0.211 nan 4.350 nan 0.000 0.200 264 E C 1.198 177.789 176.600 -0.015 0.000 1.016 264 E CA -1.116 55.261 56.400 -0.038 0.000 0.962 264 E CB -0.095 29.561 29.700 -0.073 0.000 1.071 264 E HN -0.101 8.178 8.360 -0.135 0.000 0.457 265 I N 0.920 121.485 120.570 -0.007 0.000 2.454 265 I HA -0.522 nan 4.170 nan 0.000 0.254 265 I C 0.353 176.507 176.117 0.062 0.000 1.156 265 I CA 4.334 65.649 61.300 0.025 0.000 1.433 265 I CB -0.223 37.799 38.000 0.038 0.000 1.082 265 I HN -0.374 8.020 8.210 -0.019 -0.196 0.432 266 Q N -4.134 115.709 119.800 0.071 0.000 2.369 266 Q HA 0.013 nan 4.340 nan 0.000 0.254 266 Q C 1.356 177.407 176.000 0.086 0.000 0.858 266 Q CA 1.983 57.840 55.803 0.090 0.000 0.961 266 Q CB 1.129 29.930 28.738 0.104 0.000 1.119 266 Q HN -0.001 8.274 8.270 0.061 0.033 0.538 267 T N -3.948 110.656 114.554 0.084 0.000 3.067 267 T HA 0.159 nan 4.350 nan 0.000 0.257 267 T C 0.854 175.620 174.700 0.111 0.000 1.105 267 T CA 0.876 63.036 62.100 0.099 0.000 1.104 267 T CB 0.012 68.947 68.868 0.112 0.000 0.925 267 T HN 0.241 8.525 8.240 0.074 0.000 0.498 268 G N 0.528 109.387 108.800 0.099 0.000 2.553 268 G HA2 0.328 nan 3.960 nan 0.000 0.278 268 G HA3 0.328 nan 3.960 nan 0.000 0.278 268 G C -0.632 174.372 174.900 0.172 0.000 1.349 268 G CA -1.546 43.634 45.100 0.135 0.000 1.037 268 G HN -0.576 7.664 8.290 0.076 0.096 0.508 269 L N -2.164 119.239 121.223 0.299 0.000 3.713 269 L HA -0.610 nan 4.340 nan 0.000 0.499 269 L C -0.110 176.820 176.870 0.101 0.000 1.281 269 L CA 0.683 55.725 54.840 0.338 0.000 0.796 269 L CB -2.832 39.402 42.059 0.290 0.000 1.535 269 L HN 0.105 8.571 8.230 0.393 0.000 0.851 270 A N -3.526 119.292 122.820 -0.003 0.000 4.284 270 A HA -0.517 nan 4.320 nan 0.000 0.264 270 A C 1.411 178.970 177.584 -0.042 0.000 0.856 270 A CA 1.990 53.946 52.037 -0.136 0.000 1.165 270 A CB -1.279 17.558 19.000 -0.272 0.000 1.059 270 A HN 0.164 8.367 8.150 0.089 0.000 0.803 271 R N -0.096 120.414 120.500 0.017 0.000 2.113 271 R HA -0.376 nan 4.340 nan 0.000 0.244 271 R C 1.015 177.347 176.300 0.053 0.000 1.142 271 R CA 3.222 59.339 56.100 0.029 0.000 0.953 271 R CB 0.033 30.365 30.300 0.054 0.000 0.860 271 R HN -0.287 7.907 8.270 0.045 0.103 0.438 272 T N -9.288 105.328 114.554 0.104 0.000 3.107 272 T HA 0.279 nan 4.350 nan 0.000 0.249 272 T C 0.868 175.712 174.700 0.241 0.000 1.096 272 T CA 0.163 62.370 62.100 0.179 0.000 1.012 272 T CB -0.014 69.011 68.868 0.263 0.000 0.977 272 T HN -0.459 7.846 8.240 0.108 0.000 0.527 273 G N 1.338 110.199 108.800 0.102 0.000 2.192 273 G HA2 -0.285 nan 3.960 nan 0.000 0.193 273 G HA3 -0.285 nan 3.960 nan 0.000 0.193 273 G C -1.066 173.752 174.900 -0.137 0.000 0.999 273 G CA -0.217 44.904 45.100 0.035 0.000 0.659 273 G HN -0.001 8.129 8.290 0.043 0.186 0.503 274 R N -2.309 118.101 120.500 -0.150 0.000 2.831 274 R HA 0.352 nan 4.340 nan 0.000 0.266 274 R C -0.567 175.700 176.300 -0.055 0.000 1.051 274 R CA -2.254 53.723 56.100 -0.205 0.000 0.943 274 R CB 2.122 32.223 30.300 -0.330 0.000 1.228 274 R HN -0.823 7.425 8.270 -0.037 0.000 0.467 275 W N -0.654 120.632 121.300 -0.022 0.000 2.363 275 W HA -0.246 nan 4.660 nan 0.000 0.296 275 W C -0.441 176.177 176.519 0.166 0.000 1.212 275 W CA 2.856 60.244 57.345 0.072 0.000 1.260 275 W CB 0.898 30.373 29.460 0.026 0.000 1.131 275 W HN 0.339 8.587 8.180 0.113 0.000 0.530 276 L N -6.012 115.423 121.223 0.353 0.000 2.431 276 L HA 0.256 nan 4.340 nan 0.000 0.266 276 L C 0.023 176.993 176.870 0.167 0.000 0.978 276 L CA -1.964 53.017 54.840 0.237 0.000 0.822 276 L CB 2.617 44.800 42.059 0.206 0.000 1.310 276 L HN -0.561 8.077 8.230 0.283 -0.238 0.409 277 A N 5.107 128.039 122.820 0.187 0.000 1.978 277 A HA -0.200 nan 4.320 nan 0.000 0.220 277 A C 1.932 179.700 177.584 0.307 0.000 1.170 277 A CA 3.394 55.605 52.037 0.290 0.000 0.636 277 A CB -0.327 18.824 19.000 0.252 0.000 0.810 277 A HN 0.598 9.171 8.150 0.164 -0.324 0.448 278 V N -1.939 118.093 119.914 0.196 0.000 2.867 278 V HA -0.373 nan 4.120 nan 0.000 0.260 278 V C 0.790 176.977 176.094 0.156 0.000 1.099 278 V CA 2.662 65.066 62.300 0.174 0.000 1.122 278 V CB -0.650 31.227 31.823 0.089 0.000 0.708 278 V HN -0.090 8.482 8.190 0.153 -0.290 0.490 279 D N 0.189 120.656 120.400 0.113 0.000 2.263 279 D HA -0.212 nan 4.640 nan 0.000 0.208 279 D C 2.834 179.153 176.300 0.032 0.000 0.971 279 D CA 3.029 57.055 54.000 0.042 0.000 0.867 279 D CB -0.561 40.232 40.800 -0.011 0.000 0.929 279 D HN 0.131 8.396 8.370 0.118 0.176 0.492 280 Y N -1.280 119.067 120.300 0.078 0.000 2.384 280 Y HA -0.280 nan 4.550 nan 0.000 0.289 280 Y C 1.106 177.042 175.900 0.062 0.000 1.152 280 Y CA 2.694 60.834 58.100 0.066 0.000 1.258 280 Y CB 0.065 38.568 38.460 0.071 0.000 0.979 280 Y HN -0.500 7.782 8.280 0.246 0.146 0.549 281 E N -4.994 115.336 120.200 0.217 0.000 2.660 281 E HA 0.105 nan 4.350 nan 0.000 0.216 281 E C -0.817 175.844 176.600 0.101 0.000 0.986 281 E CA -0.851 55.637 56.400 0.146 0.000 1.037 281 E CB 1.316 31.099 29.700 0.139 0.000 1.041 281 E HN -0.675 7.785 8.360 0.218 0.031 0.480 282 N N -0.618 118.134 118.700 0.087 0.000 2.735 282 N HA -0.378 nan 4.740 nan 0.000 0.248 282 N C -0.747 174.796 175.510 0.056 0.000 1.083 282 N CA 1.396 54.479 53.050 0.054 0.000 0.703 282 N CB -0.768 37.742 38.487 0.038 0.000 1.005 282 N HN -0.337 7.899 8.380 0.097 0.202 0.550 283 V N -1.361 118.602 119.914 0.082 0.000 2.481 283 V HA 0.064 nan 4.120 nan 0.000 0.286 283 V C -1.061 175.061 176.094 0.046 0.000 1.042 283 V CA -0.855 61.505 62.300 0.100 0.000 0.928 283 V CB 0.499 32.439 31.823 0.196 0.000 0.986 283 V HN -0.643 7.598 8.190 0.098 0.008 0.462 284 R N 6.171 126.685 120.500 0.023 0.000 2.287 284 R HA 0.466 nan 4.340 nan 0.000 0.316 284 R C -1.990 174.262 176.300 -0.080 0.000 1.050 284 R CA -3.506 52.573 56.100 -0.035 0.000 0.983 284 R CB 1.524 31.780 30.300 -0.074 0.000 1.140 284 R HN 0.301 8.604 8.270 0.055 0.000 0.528 285 P HA -0.044 nan 4.420 nan 0.000 0.271 285 P C -1.379 175.774 177.300 -0.245 0.000 1.233 285 P CA -0.095 62.605 63.100 -0.666 0.000 0.789 285 P CB 0.728 31.837 31.700 -0.984 0.000 0.951 286 D N -1.183 119.068 120.400 -0.248 0.000 2.162 286 D HA 0.032 nan 4.640 nan 0.000 0.203 286 D C -0.170 175.969 176.300 -0.268 0.000 0.967 286 D CA 2.980 56.871 54.000 -0.181 0.000 0.840 286 D CB 1.267 41.931 40.800 -0.227 0.000 0.972 286 D HN 0.158 8.253 8.370 -0.287 0.102 0.482 287 I N -3.575 116.768 120.570 -0.378 0.000 2.619 287 I HA 0.341 nan 4.170 nan 0.000 0.292 287 I C -2.216 173.598 176.117 -0.506 0.000 1.100 287 I CA -0.755 60.271 61.300 -0.456 0.000 1.043 287 I CB 4.030 41.811 38.000 -0.365 0.000 1.239 287 I HN -0.369 7.605 8.210 -0.392 0.000 0.420 288 V N 5.741 125.296 119.914 -0.598 0.000 2.495 288 V HA 0.763 nan 4.120 nan 0.000 0.298 288 V C -1.306 174.539 176.094 -0.415 0.000 1.031 288 V CA -1.447 60.550 62.300 -0.504 0.000 0.871 288 V CB 1.984 33.473 31.823 -0.557 0.000 0.988 288 V HN 0.589 8.355 8.190 -0.708 0.000 0.432 289 L N 5.648 126.683 121.223 -0.314 0.000 2.296 289 L HA 0.869 nan 4.340 nan 0.000 0.286 289 L C -1.205 175.549 176.870 -0.194 0.000 1.023 289 L CA -1.016 53.685 54.840 -0.232 0.000 0.812 289 L CB 0.861 42.807 42.059 -0.188 0.000 1.223 289 L HN 0.416 8.468 8.230 -0.297 0.000 0.421 290 L N 1.215 122.339 121.223 -0.166 0.000 2.354 290 L HA 0.488 nan 4.340 nan 0.000 0.264 290 L C -1.091 175.763 176.870 -0.026 0.000 1.008 290 L CA -1.303 53.467 54.840 -0.117 0.000 0.819 290 L CB 3.326 45.272 42.059 -0.188 0.000 1.339 290 L HN 0.825 8.963 8.230 -0.153 0.000 0.420 291 G N -2.353 106.459 108.800 0.020 0.000 2.529 291 G HA2 0.085 nan 3.960 nan 0.000 0.238 291 G HA3 0.085 nan 3.960 nan 0.000 0.238 291 G C -0.806 174.140 174.900 0.078 0.000 1.207 291 G CA -0.103 45.031 45.100 0.057 0.000 0.928 291 G HN -0.319 7.985 8.290 0.023 0.000 0.495 292 K N 0.316 120.767 120.400 0.086 0.000 6.244 292 K HA -0.569 nan 4.320 nan 0.000 0.320 292 K C 1.675 178.330 176.600 0.091 0.000 0.632 292 K CA 3.156 59.498 56.287 0.093 0.000 1.101 292 K CB -0.979 31.581 32.500 0.100 0.000 0.782 292 K HN 0.452 8.752 8.250 0.083 0.000 0.907 293 A N -1.579 121.294 122.820 0.089 0.000 2.248 293 A HA -0.026 nan 4.320 nan 0.000 0.210 293 A C 2.292 179.945 177.584 0.116 0.000 1.174 293 A CA 1.774 53.864 52.037 0.088 0.000 0.750 293 A CB -0.749 18.299 19.000 0.080 0.000 0.780 293 A HN 0.177 8.380 8.150 0.089 0.000 0.478 294 L N -2.063 119.236 121.223 0.126 0.000 2.450 294 L HA -0.251 nan 4.340 nan 0.000 0.224 294 L C 0.006 176.959 176.870 0.139 0.000 1.149 294 L CA 1.863 56.795 54.840 0.154 0.000 0.816 294 L CB -0.099 42.046 42.059 0.142 0.000 0.932 294 L HN -0.288 7.807 8.230 0.112 0.202 0.449 295 S N -7.173 108.598 115.700 0.118 0.000 2.733 295 S HA 0.099 nan 4.470 nan 0.000 0.247 295 S C 1.142 175.803 174.600 0.102 0.000 1.043 295 S CA -0.310 57.957 58.200 0.111 0.000 1.066 295 S CB 2.020 65.306 63.200 0.143 0.000 1.045 295 S HN -0.755 7.571 8.310 0.112 0.052 0.586 296 G N 2.747 111.599 108.800 0.087 0.000 2.166 296 G HA2 -0.394 nan 3.960 nan 0.000 0.260 296 G HA3 -0.394 nan 3.960 nan 0.000 0.260 296 G C -0.411 174.531 174.900 0.070 0.000 0.986 296 G CA 0.790 45.930 45.100 0.066 0.000 0.683 296 G HN -0.189 8.011 8.290 0.090 0.144 0.527 297 G N -3.425 105.424 108.800 0.082 0.000 2.143 297 G HA2 -0.305 nan 3.960 nan 0.000 0.249 297 G HA3 -0.305 nan 3.960 nan 0.000 0.249 297 G C 0.182 175.144 174.900 0.103 0.000 0.981 297 G CA 0.301 45.452 45.100 0.084 0.000 0.665 297 G HN -0.461 7.835 8.290 0.090 0.048 0.528 298 L N -1.604 119.695 121.223 0.127 0.000 2.585 298 L HA 0.174 nan 4.340 nan 0.000 0.226 298 L C -0.935 176.061 176.870 0.210 0.000 1.113 298 L CA 0.621 55.550 54.840 0.149 0.000 0.876 298 L CB 1.143 43.292 42.059 0.151 0.000 1.072 298 L HN -0.520 7.631 8.230 0.128 0.156 0.468 299 Y N -2.125 118.194 120.300 0.031 0.000 2.521 299 Y HA 0.134 nan 4.550 nan 0.000 0.326 299 Y C -3.161 172.747 175.900 0.012 0.000 1.176 299 Y CA -2.144 55.965 58.100 0.015 0.000 1.079 299 Y CB 2.632 41.099 38.460 0.013 0.000 1.341 299 Y HN -0.692 7.704 8.280 0.193 0.000 0.456 300 P HA 0.084 nan 4.420 nan 0.000 0.273 300 P C -1.999 175.422 177.300 0.201 0.000 1.319 300 P CA -0.034 63.084 63.100 0.029 0.000 0.885 300 P CB -0.616 31.017 31.700 -0.112 0.000 1.015 301 V N 4.784 124.809 119.914 0.185 0.000 2.588 301 V HA 0.248 nan 4.120 nan 0.000 0.304 301 V C -1.392 174.767 176.094 0.109 0.000 1.042 301 V CA -1.618 60.773 62.300 0.152 0.000 0.877 301 V CB 2.327 34.209 31.823 0.099 0.000 0.996 301 V HN -0.294 7.987 8.190 0.150 0.000 0.425 302 S N 5.358 121.119 115.700 0.101 0.000 2.599 302 S HA 0.738 nan 4.470 nan 0.000 0.287 302 S C -2.230 172.421 174.600 0.084 0.000 1.105 302 S CA -1.766 56.483 58.200 0.081 0.000 0.899 302 S CB 2.820 66.064 63.200 0.074 0.000 1.100 302 S HN 0.544 8.844 8.310 0.105 0.073 0.482 303 A N 1.873 124.716 122.820 0.039 0.000 2.520 303 A HA 0.811 nan 4.320 nan 0.000 0.298 303 A C -3.263 174.272 177.584 -0.082 0.000 1.051 303 A CA -0.881 51.164 52.037 0.014 0.000 0.690 303 A CB 4.103 23.125 19.000 0.036 0.000 1.281 303 A HN 0.742 8.803 8.150 0.009 0.094 0.402 304 V N 2.327 122.185 119.914 -0.095 0.000 2.443 304 V HA 0.866 nan 4.120 nan 0.000 0.293 304 V C -2.423 173.536 176.094 -0.225 0.000 1.021 304 V CA -2.056 60.140 62.300 -0.174 0.000 0.848 304 V CB 2.054 33.799 31.823 -0.131 0.000 0.998 304 V HN 0.107 8.271 8.190 -0.045 0.000 0.424 305 L N 9.703 130.698 121.223 -0.380 0.000 2.317 305 L HA 0.917 nan 4.340 nan 0.000 0.281 305 L C -1.480 174.988 176.870 -0.670 0.000 1.024 305 L CA -1.064 53.480 54.840 -0.494 0.000 0.810 305 L CB 2.084 43.741 42.059 -0.671 0.000 1.240 305 L HN 0.765 8.732 8.230 -0.437 0.000 0.427 306 C N -0.550 118.510 119.300 -0.399 0.000 3.275 306 C HA 0.506 nan 4.460 nan 0.000 0.340 306 C C -1.651 173.331 174.990 -0.012 0.000 1.366 306 C CA -1.710 57.159 59.018 -0.248 0.000 1.227 306 C CB 2.883 30.475 27.740 -0.247 0.000 1.512 306 C HN 0.380 8.481 8.230 -0.215 0.000 0.461 307 D N 0.189 120.574 120.400 -0.024 0.000 2.383 307 D HA 0.157 nan 4.640 nan 0.000 0.248 307 D C 0.812 177.143 176.300 0.052 0.000 1.170 307 D CA -0.399 53.526 54.000 -0.125 0.000 0.977 307 D CB 1.189 41.755 40.800 -0.391 0.000 1.120 307 D HN 0.325 8.673 8.370 -0.036 0.000 0.481 308 D N 0.542 121.097 120.400 0.258 0.000 2.133 308 D HA -0.364 nan 4.640 nan 0.000 0.195 308 D C 1.523 177.911 176.300 0.147 0.000 0.997 308 D CA 3.953 58.085 54.000 0.219 0.000 0.840 308 D CB -0.340 40.613 40.800 0.256 0.000 0.947 308 D HN 0.560 9.269 8.370 0.565 0.000 0.452 309 D N -2.817 117.669 120.400 0.143 0.000 2.221 309 D HA -0.242 nan 4.640 nan 0.000 0.204 309 D C 0.616 177.040 176.300 0.207 0.000 0.982 309 D CA 2.589 56.688 54.000 0.165 0.000 0.857 309 D CB -0.646 40.255 40.800 0.169 0.000 0.934 309 D HN 0.278 8.734 8.370 0.144 0.000 0.475 310 I N -1.678 118.944 120.570 0.087 0.000 2.685 310 I HA -0.107 nan 4.170 nan 0.000 0.251 310 I C 1.835 177.986 176.117 0.056 0.000 1.102 310 I CA 1.238 62.555 61.300 0.028 0.000 1.442 310 I CB 0.810 38.680 38.000 -0.217 0.000 1.194 310 I HN -0.728 7.475 8.210 0.039 0.031 0.448 311 M N 1.522 121.137 119.600 0.025 0.000 2.106 311 M HA -0.303 nan 4.480 nan 0.000 0.259 311 M C 1.722 178.060 176.300 0.064 0.000 1.068 311 M CA 3.024 58.342 55.300 0.030 0.000 1.100 311 M CB 0.060 32.680 32.600 0.033 0.000 1.351 311 M HN 0.058 8.354 8.290 0.011 0.000 0.404 312 L N -4.482 116.793 121.223 0.086 0.000 2.650 312 L HA -0.161 nan 4.340 nan 0.000 0.235 312 L C 0.895 177.822 176.870 0.095 0.000 1.149 312 L CA 0.885 55.777 54.840 0.087 0.000 0.887 312 L CB -1.667 40.443 42.059 0.086 0.000 1.021 312 L HN -0.061 8.227 8.230 0.096 0.000 0.441 313 T N -2.591 112.031 114.554 0.114 0.000 2.995 313 T HA -0.178 nan 4.350 nan 0.000 0.269 313 T C 0.496 175.256 174.700 0.100 0.000 1.091 313 T CA 2.209 64.382 62.100 0.122 0.000 1.128 313 T CB 0.003 68.977 68.868 0.176 0.000 0.891 313 T HN -0.410 7.825 8.240 0.119 0.076 0.492 314 I N 2.291 122.913 120.570 0.087 0.000 2.312 314 I HA -0.007 nan 4.170 nan 0.000 0.291 314 I C -0.664 175.500 176.117 0.078 0.000 1.031 314 I CA -0.085 61.265 61.300 0.082 0.000 1.293 314 I CB 0.580 38.624 38.000 0.072 0.000 1.403 314 I HN -0.759 7.469 8.210 0.083 0.032 0.484 315 K N 9.436 129.880 120.400 0.075 0.000 2.098 315 K HA 0.395 nan 4.320 nan 0.000 0.244 315 K C -2.255 174.379 176.600 0.058 0.000 1.014 315 K CA -2.969 53.356 56.287 0.062 0.000 0.917 315 K CB -0.087 32.446 32.500 0.055 0.000 1.072 315 K HN 0.051 8.678 8.250 0.078 -0.330 0.477 316 P HA -0.198 nan 4.420 nan 0.000 0.264 316 P C -0.009 177.307 177.300 0.027 0.000 1.193 316 P CA 1.236 64.354 63.100 0.031 0.000 0.763 316 P CB -0.147 31.568 31.700 0.025 0.000 0.810 317 G N 4.411 113.221 108.800 0.018 0.000 2.176 317 G HA2 -0.380 nan 3.960 nan 0.000 0.253 317 G HA3 -0.380 nan 3.960 nan 0.000 0.253 317 G C 0.334 175.255 174.900 0.035 0.000 0.979 317 G CA 0.393 45.500 45.100 0.012 0.000 0.641 317 G HN 0.490 8.787 8.290 0.012 0.000 0.530 318 E N -1.038 119.202 120.200 0.066 0.000 2.472 318 E HA 0.011 nan 4.350 nan 0.000 0.196 318 E C -1.122 175.581 176.600 0.172 0.000 1.033 318 E CA 0.254 56.714 56.400 0.099 0.000 0.886 318 E CB 1.034 30.794 29.700 0.099 0.000 0.944 318 E HN -0.386 7.958 8.360 0.067 0.056 0.492 319 H N -2.921 116.163 119.070 0.023 0.000 3.094 319 H HA 0.118 nan 4.556 nan 0.000 0.346 319 H C -1.723 173.614 175.328 0.015 0.000 1.238 319 H CA -0.116 55.947 56.048 0.026 0.000 1.209 319 H CB 2.906 32.690 29.762 0.036 0.000 1.911 319 H HN -0.293 8.058 8.280 0.118 0.000 0.540 320 G N 2.879 111.300 108.800 -0.632 0.000 2.435 320 G HA2 0.256 nan 3.960 nan 0.000 0.296 320 G HA3 0.256 nan 3.960 nan 0.000 0.296 320 G C -2.252 172.439 174.900 -0.347 0.000 1.240 320 G CA 0.246 45.111 45.100 -0.391 0.000 0.872 320 G HN -0.052 7.689 8.290 -0.915 0.000 0.480 321 S N -1.527 114.073 115.700 -0.166 0.000 2.580 321 S HA 0.201 nan 4.470 nan 0.000 0.281 321 S C 0.481 175.058 174.600 -0.040 0.000 1.129 321 S CA -0.370 57.785 58.200 -0.075 0.000 0.862 321 S CB 1.759 64.941 63.200 -0.031 0.000 1.090 321 S HN -0.014 8.213 8.310 -0.138 0.000 0.451 322 T N 6.054 120.607 114.554 -0.002 0.000 2.674 322 T HA 0.035 nan 4.350 nan 0.000 0.265 322 T C 1.240 175.871 174.700 -0.115 0.000 1.039 322 T CA 2.766 64.830 62.100 -0.060 0.000 1.150 322 T CB 0.099 68.949 68.868 -0.030 0.000 0.864 322 T HN 0.495 8.752 8.240 0.029 0.000 0.427 323 Y N -2.198 118.108 120.300 0.010 0.000 2.523 323 Y HA -0.010 nan 4.550 nan 0.000 0.279 323 Y C -0.155 175.776 175.900 0.052 0.000 1.139 323 Y CA -0.240 57.891 58.100 0.051 0.000 1.296 323 Y CB 0.369 38.881 38.460 0.085 0.000 1.045 323 Y HN -0.203 8.274 8.280 0.328 0.000 0.538 324 G N -1.479 107.406 108.800 0.141 0.000 2.254 324 G HA2 -0.263 nan 3.960 nan 0.000 0.253 324 G HA3 -0.263 nan 3.960 nan 0.000 0.253 324 G C 0.257 175.189 174.900 0.054 0.000 1.246 324 G CA 0.901 46.056 45.100 0.093 0.000 0.946 324 G HN -0.772 7.542 8.290 0.111 0.043 0.474 325 G N 3.188 112.021 108.800 0.055 0.000 2.136 325 G HA2 -0.426 nan 3.960 nan 0.000 0.242 325 G HA3 -0.426 nan 3.960 nan 0.000 0.242 325 G C -0.920 173.978 174.900 -0.003 0.000 0.989 325 G CA 0.023 45.141 45.100 0.029 0.000 0.682 325 G HN 0.349 8.679 8.290 0.066 0.000 0.522 326 N N 0.296 118.996 118.700 -0.000 0.000 2.453 326 N HA 0.148 nan 4.740 nan 0.000 0.253 326 N C -0.876 174.588 175.510 -0.077 0.000 1.252 326 N CA -1.664 51.376 53.050 -0.016 0.000 0.917 326 N CB -0.151 38.368 38.487 0.054 0.000 1.117 326 N HN -0.658 7.712 8.380 0.044 0.037 0.442 327 P HA -0.344 nan 4.420 nan 0.000 0.215 327 P C 0.998 178.221 177.300 -0.128 0.000 1.157 327 P CA 2.877 65.941 63.100 -0.060 0.000 0.874 327 P CB 0.030 31.720 31.700 -0.017 0.000 0.790 328 L N -2.471 118.657 121.223 -0.159 0.000 2.017 328 L HA -0.282 nan 4.340 nan 0.000 0.208 328 L C 1.798 178.370 176.870 -0.496 0.000 1.073 328 L CA 3.049 57.739 54.840 -0.249 0.000 0.745 328 L CB -0.774 41.181 42.059 -0.173 0.000 0.894 328 L HN -0.533 7.699 8.230 -0.104 -0.064 0.432 329 G N -2.807 105.512 108.800 -0.802 0.000 2.432 329 G HA2 -0.354 nan 3.960 nan 0.000 0.219 329 G HA3 -0.354 nan 3.960 nan 0.000 0.219 329 G C 1.095 175.710 174.900 -0.475 0.000 1.135 329 G CA 2.268 46.843 45.100 -0.876 0.000 0.767 329 G HN 0.219 8.502 8.290 -0.680 -0.401 0.550 330 C N 2.166 121.221 119.300 -0.409 0.000 2.440 330 C HA -0.177 nan 4.460 nan 0.000 0.278 330 C C 2.272 177.115 174.990 -0.245 0.000 1.295 330 C CA 3.198 61.940 59.018 -0.459 0.000 1.738 330 C CB -1.778 25.796 27.740 -0.277 0.000 1.987 330 C HN -0.331 7.591 8.230 -0.345 0.101 0.492 331 R N -0.511 119.894 120.500 -0.159 0.000 2.075 331 R HA -0.208 nan 4.340 nan 0.000 0.232 331 R C 2.545 178.811 176.300 -0.056 0.000 1.126 331 R CA 2.372 58.428 56.100 -0.074 0.000 0.963 331 R CB -0.970 29.295 30.300 -0.058 0.000 0.858 331 R HN -0.295 7.864 8.270 -0.185 0.000 0.435 332 V N -3.614 116.244 119.914 -0.093 0.000 2.427 332 V HA -0.136 nan 4.120 nan 0.000 0.248 332 V C 1.437 177.535 176.094 0.006 0.000 1.051 332 V CA 3.475 65.757 62.300 -0.030 0.000 1.048 332 V CB -1.243 30.567 31.823 -0.021 0.000 0.666 332 V HN -0.402 7.691 8.190 -0.163 0.000 0.456 333 A N 0.966 123.757 122.820 -0.048 0.000 1.877 333 A HA -0.335 nan 4.320 nan 0.000 0.216 333 A C 1.814 179.529 177.584 0.219 0.000 1.186 333 A CA 3.229 55.292 52.037 0.043 0.000 0.620 333 A CB -0.715 18.180 19.000 -0.175 0.000 0.822 333 A HN -0.247 7.726 8.150 -0.157 0.084 0.443 334 I N -1.586 119.115 120.570 0.219 0.000 2.179 334 I HA -0.592 nan 4.170 nan 0.000 0.242 334 I C 1.801 178.013 176.117 0.158 0.000 1.088 334 I CA 3.970 65.431 61.300 0.270 0.000 1.357 334 I CB -0.240 37.815 38.000 0.093 0.000 1.051 334 I HN -0.121 8.148 8.210 0.099 0.000 0.409 335 A N -1.123 121.747 122.820 0.084 0.000 1.902 335 A HA -0.350 nan 4.320 nan 0.000 0.217 335 A C 1.766 179.394 177.584 0.073 0.000 1.181 335 A CA 3.231 55.304 52.037 0.059 0.000 0.623 335 A CB -1.045 17.982 19.000 0.044 0.000 0.818 335 A HN -0.133 8.055 8.150 0.064 0.000 0.443 336 A N -1.529 121.348 122.820 0.095 0.000 1.933 336 A HA -0.263 nan 4.320 nan 0.000 0.218 336 A C 2.230 179.908 177.584 0.156 0.000 1.175 336 A CA 2.964 55.052 52.037 0.086 0.000 0.628 336 A CB -0.759 18.306 19.000 0.107 0.000 0.814 336 A HN 0.148 8.253 8.150 0.103 0.106 0.444 337 L N -2.658 118.724 121.223 0.265 0.000 2.072 337 L HA -0.437 nan 4.340 nan 0.000 0.205 337 L C 2.368 179.467 176.870 0.382 0.000 1.079 337 L CA 3.072 58.139 54.840 0.378 0.000 0.752 337 L CB -0.282 42.031 42.059 0.422 0.000 0.906 337 L HN -0.088 8.298 8.230 0.275 0.009 0.436 338 E N -0.177 120.197 120.200 0.291 0.000 2.077 338 E HA -0.395 nan 4.350 nan 0.000 0.193 338 E C 2.418 179.093 176.600 0.126 0.000 0.989 338 E CA 3.473 59.996 56.400 0.205 0.000 0.800 338 E CB -0.176 29.577 29.700 0.088 0.000 0.746 338 E HN -0.289 8.154 8.360 0.261 0.074 0.452 339 V N 0.360 120.298 119.914 0.040 0.000 2.282 339 V HA -0.402 nan 4.120 nan 0.000 0.249 339 V C 2.015 178.092 176.094 -0.028 0.000 1.057 339 V CA 4.631 66.886 62.300 -0.074 0.000 1.032 339 V CB -0.986 30.633 31.823 -0.340 0.000 0.645 339 V HN 0.046 8.258 8.190 0.038 0.000 0.447 340 L N -2.638 118.595 121.223 0.017 0.000 2.042 340 L HA -0.528 nan 4.340 nan 0.000 0.210 340 L C 2.198 179.002 176.870 -0.111 0.000 1.076 340 L CA 3.301 58.105 54.840 -0.061 0.000 0.749 340 L CB -0.648 41.401 42.059 -0.017 0.000 0.893 340 L HN -0.629 7.642 8.230 0.068 0.000 0.432 341 E N -0.766 119.499 120.200 0.109 0.000 2.008 341 E HA -0.307 nan 4.350 nan 0.000 0.191 341 E C 2.777 179.414 176.600 0.062 0.000 0.986 341 E CA 3.039 59.534 56.400 0.159 0.000 0.807 341 E CB -0.175 29.727 29.700 0.338 0.000 0.766 341 E HN -0.437 7.971 8.360 0.238 0.094 0.450 342 E N 0.017 120.261 120.200 0.074 0.000 2.070 342 E HA -0.302 nan 4.350 nan 0.000 0.197 342 E C 2.396 179.012 176.600 0.026 0.000 1.004 342 E CA 2.710 59.140 56.400 0.051 0.000 0.805 342 E CB 0.004 29.739 29.700 0.058 0.000 0.744 342 E HN 0.075 8.497 8.360 0.103 0.000 0.451 343 E N -4.512 115.696 120.200 0.012 0.000 2.476 343 E HA 0.052 nan 4.350 nan 0.000 0.191 343 E C -0.941 175.639 176.600 -0.033 0.000 1.064 343 E CA -0.562 55.842 56.400 0.005 0.000 0.866 343 E CB -0.220 29.497 29.700 0.028 0.000 0.952 343 E HN -0.545 7.821 8.360 0.010 0.000 0.492 344 N N -2.268 116.395 118.700 -0.063 0.000 2.708 344 N HA -0.354 nan 4.740 nan 0.000 0.251 344 N C 0.493 175.924 175.510 -0.131 0.000 1.017 344 N CA 0.704 53.690 53.050 -0.107 0.000 0.742 344 N CB -1.110 37.337 38.487 -0.066 0.000 0.943 344 N HN -0.260 7.892 8.380 -0.048 0.199 0.539 345 L N -3.189 117.939 121.223 -0.158 0.000 2.191 345 L HA -0.364 nan 4.340 nan 0.000 0.212 345 L C 0.930 177.697 176.870 -0.172 0.000 1.103 345 L CA 3.228 57.982 54.840 -0.143 0.000 0.769 345 L CB -0.809 41.171 42.059 -0.132 0.000 0.908 345 L HN -0.493 7.629 8.230 -0.169 0.006 0.438 346 A N -0.747 121.913 122.820 -0.266 0.000 1.855 346 A HA -0.367 nan 4.320 nan 0.000 0.215 346 A C 1.380 178.872 177.584 -0.154 0.000 1.191 346 A CA 3.900 55.784 52.037 -0.255 0.000 0.613 346 A CB -1.104 17.650 19.000 -0.410 0.000 0.829 346 A HN 0.392 8.304 8.150 -0.346 0.031 0.442 347 E N -1.556 118.559 120.200 -0.143 0.000 2.153 347 E HA -0.403 nan 4.350 nan 0.000 0.194 347 E C 2.234 178.801 176.600 -0.054 0.000 0.988 347 E CA 2.889 59.239 56.400 -0.084 0.000 0.811 347 E CB -1.126 28.531 29.700 -0.071 0.000 0.746 347 E HN -0.123 8.130 8.360 -0.178 0.000 0.466 348 N N 0.603 119.265 118.700 -0.062 0.000 2.106 348 N HA -0.299 nan 4.740 nan 0.000 0.188 348 N C 1.737 177.226 175.510 -0.035 0.000 1.029 348 N CA 3.119 56.144 53.050 -0.042 0.000 0.848 348 N CB 0.291 38.752 38.487 -0.043 0.000 1.007 348 N HN -0.588 7.646 8.380 -0.084 0.096 0.423 349 A N -0.402 122.390 122.820 -0.047 0.000 1.908 349 A HA -0.339 nan 4.320 nan 0.000 0.218 349 A C 2.196 179.781 177.584 0.002 0.000 1.181 349 A CA 3.267 55.285 52.037 -0.031 0.000 0.627 349 A CB -0.818 18.160 19.000 -0.037 0.000 0.818 349 A HN 0.163 8.273 8.150 -0.067 0.000 0.445 350 D N -1.829 118.578 120.400 0.012 0.000 2.084 350 D HA -0.260 nan 4.640 nan 0.000 0.194 350 D C 2.328 178.649 176.300 0.036 0.000 0.990 350 D CA 2.986 57.018 54.000 0.053 0.000 0.826 350 D CB -0.071 40.761 40.800 0.052 0.000 0.971 350 D HN -0.204 8.157 8.370 -0.015 0.000 0.453 351 K N -0.707 119.701 120.400 0.015 0.000 1.991 351 K HA -0.306 nan 4.320 nan 0.000 0.212 351 K C 2.840 179.446 176.600 0.010 0.000 1.049 351 K CA 3.296 59.590 56.287 0.012 0.000 0.932 351 K CB 0.092 32.594 32.500 0.003 0.000 0.717 351 K HN -0.369 7.883 8.250 0.003 0.000 0.441 352 L N -2.753 118.471 121.223 0.001 0.000 2.201 352 L HA -0.295 nan 4.340 nan 0.000 0.212 352 L C 2.219 179.091 176.870 0.002 0.000 1.105 352 L CA 2.395 57.234 54.840 -0.003 0.000 0.775 352 L CB -0.595 41.455 42.059 -0.016 0.000 0.913 352 L HN 0.185 8.412 8.230 -0.005 0.000 0.440 353 G N -0.510 108.296 108.800 0.009 0.000 2.418 353 G HA2 -0.366 nan 3.960 nan 0.000 0.217 353 G HA3 -0.366 nan 3.960 nan 0.000 0.217 353 G C 0.922 175.838 174.900 0.027 0.000 1.158 353 G CA 2.085 47.197 45.100 0.020 0.000 0.771 353 G HN -0.168 8.105 8.290 0.010 0.023 0.545 354 I N 2.481 123.066 120.570 0.025 0.000 2.163 354 I HA -0.533 nan 4.170 nan 0.000 0.243 354 I C 1.623 177.752 176.117 0.020 0.000 1.085 354 I CA 3.887 65.202 61.300 0.024 0.000 1.347 354 I CB 0.059 38.074 38.000 0.024 0.000 1.044 354 I HN -0.828 7.392 8.210 0.026 0.006 0.408 355 I N -0.915 119.664 120.570 0.015 0.000 2.179 355 I HA -0.547 nan 4.170 nan 0.000 0.242 355 I C 1.827 177.949 176.117 0.009 0.000 1.088 355 I CA 4.192 65.498 61.300 0.009 0.000 1.357 355 I CB -0.280 37.722 38.000 0.004 0.000 1.051 355 I HN -0.878 7.341 8.210 0.014 0.000 0.409 356 L N -0.434 120.798 121.223 0.014 0.000 1.990 356 L HA -0.490 nan 4.340 nan 0.000 0.213 356 L C 2.125 179.016 176.870 0.035 0.000 1.072 356 L CA 4.038 58.892 54.840 0.022 0.000 0.755 356 L CB -0.789 41.296 42.059 0.043 0.000 0.889 356 L HN 0.037 8.276 8.230 0.014 0.000 0.432 357 R N -1.733 118.794 120.500 0.045 0.000 2.075 357 R HA -0.431 nan 4.340 nan 0.000 0.232 357 R C 2.458 178.780 176.300 0.037 0.000 1.126 357 R CA 3.971 60.102 56.100 0.051 0.000 0.963 357 R CB -0.294 30.033 30.300 0.045 0.000 0.858 357 R HN 0.302 8.596 8.270 0.040 0.000 0.435 358 N N -0.685 118.030 118.700 0.025 0.000 2.120 358 N HA -0.282 nan 4.740 nan 0.000 0.188 358 N C 2.113 177.633 175.510 0.017 0.000 1.024 358 N CA 2.928 55.990 53.050 0.020 0.000 0.852 358 N CB -0.598 37.898 38.487 0.015 0.000 1.003 358 N HN -0.017 8.378 8.380 0.024 0.000 0.424 359 E N -0.936 119.271 120.200 0.011 0.000 2.072 359 E HA -0.189 nan 4.350 nan 0.000 0.191 359 E C 2.834 179.439 176.600 0.009 0.000 0.985 359 E CA 2.072 58.473 56.400 0.001 0.000 0.801 359 E CB -0.041 29.648 29.700 -0.018 0.000 0.750 359 E HN -0.194 8.172 8.360 0.010 0.000 0.452 360 L N -0.012 121.223 121.223 0.021 0.000 2.083 360 L HA -0.313 nan 4.340 nan 0.000 0.209 360 L C 2.526 179.427 176.870 0.052 0.000 1.083 360 L CA 2.864 57.732 54.840 0.046 0.000 0.752 360 L CB -0.195 41.920 42.059 0.094 0.000 0.899 360 L HN 0.056 8.299 8.230 0.021 0.000 0.433 361 M N -2.322 117.304 119.600 0.043 0.000 2.549 361 M HA -0.271 nan 4.480 nan 0.000 0.260 361 M C 0.972 177.293 176.300 0.035 0.000 1.076 361 M CA 2.711 58.035 55.300 0.039 0.000 1.090 361 M CB -0.324 32.295 32.600 0.032 0.000 1.418 361 M HN -0.080 8.217 8.290 0.039 0.016 0.486 362 K N -2.018 118.401 120.400 0.031 0.000 2.432 362 K HA -0.086 nan 4.320 nan 0.000 0.196 362 K C 0.015 176.637 176.600 0.036 0.000 1.038 362 K CA 0.519 56.823 56.287 0.028 0.000 0.986 362 K CB 0.388 32.899 32.500 0.019 0.000 0.782 362 K HN -0.556 7.527 8.250 0.028 0.184 0.485 363 L N 1.348 122.599 121.223 0.047 0.000 2.452 363 L HA 0.048 nan 4.340 nan 0.000 0.267 363 L C -1.400 175.511 176.870 0.068 0.000 1.188 363 L CA -2.106 52.773 54.840 0.064 0.000 0.821 363 L CB -0.452 41.656 42.059 0.082 0.000 1.102 363 L HN -0.639 7.448 8.230 0.047 0.171 0.470 364 P HA 0.067 nan 4.420 nan 0.000 0.267 364 P C 0.401 177.755 177.300 0.090 0.000 1.209 364 P CA -0.135 63.011 63.100 0.077 0.000 0.763 364 P CB 0.765 32.511 31.700 0.078 0.000 0.816 365 S N 3.658 119.399 115.700 0.068 0.000 2.419 365 S HA -0.333 nan 4.470 nan 0.000 0.235 365 S C 0.171 174.822 174.600 0.086 0.000 1.019 365 S CA 2.775 61.015 58.200 0.066 0.000 0.982 365 S CB -0.168 63.060 63.200 0.047 0.000 0.789 365 S HN 0.491 8.834 8.310 0.055 0.000 0.490 366 D N -2.924 117.532 120.400 0.093 0.000 2.348 366 D HA -0.076 nan 4.640 nan 0.000 0.216 366 D C -0.109 176.322 176.300 0.217 0.000 0.970 366 D CA 1.541 55.608 54.000 0.112 0.000 0.889 366 D CB -0.127 40.714 40.800 0.067 0.000 0.912 366 D HN -0.011 8.375 8.370 0.079 0.032 0.524 367 V N -1.255 118.812 119.914 0.255 0.000 2.784 367 V HA 0.154 nan 4.120 nan 0.000 0.231 367 V C -0.529 175.690 176.094 0.208 0.000 1.128 367 V CA 2.024 64.605 62.300 0.469 0.000 1.178 367 V CB 2.418 34.520 31.823 0.465 0.000 0.943 367 V HN -0.339 7.750 8.190 0.179 0.209 0.500 368 V N -0.453 119.535 119.914 0.123 0.000 2.333 368 V HA 0.141 nan 4.120 nan 0.000 0.274 368 V C 0.367 176.484 176.094 0.039 0.000 1.028 368 V CA 0.204 62.528 62.300 0.040 0.000 0.851 368 V CB -0.422 31.433 31.823 0.053 0.000 1.000 368 V HN -0.050 8.226 8.190 0.144 0.000 0.456 369 T N 4.273 118.835 114.554 0.014 0.000 3.067 369 T HA 0.069 nan 4.350 nan 0.000 0.261 369 T C -0.038 174.668 174.700 0.010 0.000 1.110 369 T CA 0.237 62.347 62.100 0.017 0.000 1.113 369 T CB 0.335 69.208 68.868 0.008 0.000 0.917 369 T HN 0.693 8.924 8.240 -0.014 0.000 0.499 370 A N -0.403 122.419 122.820 0.004 0.000 2.594 370 A HA 0.207 nan 4.320 nan 0.000 0.296 370 A C -3.029 174.562 177.584 0.013 0.000 1.061 370 A CA 0.064 52.106 52.037 0.008 0.000 0.689 370 A CB 1.794 20.794 19.000 -0.000 0.000 1.280 370 A HN -0.690 7.421 8.150 -0.003 0.037 0.406 371 V N 1.218 121.146 119.914 0.024 0.000 2.525 371 V HA 0.700 nan 4.120 nan 0.000 0.299 371 V C -1.304 174.811 176.094 0.034 0.000 1.034 371 V CA -0.588 61.736 62.300 0.041 0.000 0.863 371 V CB 1.682 33.540 31.823 0.058 0.000 0.999 371 V HN 0.244 8.447 8.190 0.022 0.000 0.423 372 R N 3.813 124.334 120.500 0.035 0.000 2.764 372 R HA 0.518 nan 4.340 nan 0.000 0.270 372 R C -1.932 174.390 176.300 0.035 0.000 1.014 372 R CA -1.697 54.419 56.100 0.028 0.000 0.904 372 R CB 3.561 33.873 30.300 0.019 0.000 1.236 372 R HN 1.012 9.305 8.270 0.038 0.000 0.466 373 G N -1.993 106.822 108.800 0.025 0.000 2.369 373 G HA2 -0.106 nan 3.960 nan 0.000 0.293 373 G HA3 -0.106 nan 3.960 nan 0.000 0.293 373 G C -2.276 172.627 174.900 0.004 0.000 1.301 373 G CA -0.206 44.910 45.100 0.027 0.000 0.913 373 G HN -0.165 8.132 8.290 0.013 0.000 0.540 374 K N -0.190 120.217 120.400 0.012 0.000 2.525 374 K HA 0.452 nan 4.320 nan 0.000 0.254 374 K C -0.134 176.502 176.600 0.060 0.000 0.934 374 K CA -1.213 55.071 56.287 -0.005 0.000 0.802 374 K CB 3.455 35.912 32.500 -0.072 0.000 1.295 374 K HN 0.511 8.781 8.250 0.034 0.000 0.433 375 G N 3.519 112.369 108.800 0.084 0.000 2.614 375 G HA2 -0.370 nan 3.960 nan 0.000 0.303 375 G HA3 -0.370 nan 3.960 nan 0.000 0.303 375 G C 0.198 175.120 174.900 0.036 0.000 1.270 375 G CA 1.406 46.552 45.100 0.077 0.000 0.988 375 G HN 0.485 8.826 8.290 0.084 0.000 0.551 376 L N 1.580 122.811 121.223 0.013 0.000 2.783 376 L HA 0.348 nan 4.340 nan 0.000 0.236 376 L C -0.819 176.049 176.870 -0.003 0.000 1.225 376 L CA -1.318 53.509 54.840 -0.021 0.000 1.026 376 L CB -1.685 40.326 42.059 -0.080 0.000 1.314 376 L HN 0.040 8.279 8.230 0.016 0.000 0.489 377 L N 2.160 123.403 121.223 0.033 0.000 2.335 377 L HA 0.306 nan 4.340 nan 0.000 0.268 377 L C -2.688 174.217 176.870 0.057 0.000 1.037 377 L CA -0.960 53.908 54.840 0.047 0.000 0.895 377 L CB 0.786 42.880 42.059 0.058 0.000 1.266 377 L HN 0.055 8.227 8.230 0.042 0.083 0.439 378 N N 4.844 123.591 118.700 0.079 0.000 2.509 378 N HA 0.842 nan 4.740 nan 0.000 0.280 378 N C -2.546 173.007 175.510 0.072 0.000 1.306 378 N CA -0.993 52.114 53.050 0.096 0.000 0.782 378 N CB 4.932 43.511 38.487 0.153 0.000 1.493 378 N HN -0.317 8.117 8.380 0.088 0.000 0.498 379 A N -1.720 121.123 122.820 0.039 0.000 2.605 379 A HA 0.853 nan 4.320 nan 0.000 0.294 379 A C -2.847 174.700 177.584 -0.061 0.000 1.062 379 A CA -0.282 51.706 52.037 -0.081 0.000 0.682 379 A CB 3.539 22.491 19.000 -0.079 0.000 1.278 379 A HN 0.980 9.167 8.150 0.062 0.000 0.410 380 I N -4.611 115.859 120.570 -0.167 0.000 2.646 380 I HA 0.877 nan 4.170 nan 0.000 0.299 380 I C -1.682 174.358 176.117 -0.128 0.000 1.036 380 I CA -2.344 58.905 61.300 -0.085 0.000 1.074 380 I CB 3.260 41.254 38.000 -0.010 0.000 1.258 380 I HN 0.582 8.588 8.210 -0.341 0.000 0.430 381 V N 4.143 124.006 119.914 -0.085 0.000 2.328 381 V HA 0.535 nan 4.120 nan 0.000 0.278 381 V C -0.623 175.392 176.094 -0.131 0.000 1.021 381 V CA -1.354 60.886 62.300 -0.099 0.000 0.838 381 V CB -0.089 31.700 31.823 -0.058 0.000 0.999 381 V HN 0.615 8.676 8.190 -0.050 0.099 0.447 382 I N 8.131 128.573 120.570 -0.214 0.000 2.416 382 I HA 0.173 nan 4.170 nan 0.000 0.288 382 I C -0.579 175.372 176.117 -0.277 0.000 1.051 382 I CA -2.125 58.964 61.300 -0.352 0.000 1.375 382 I CB -0.288 37.379 38.000 -0.555 0.000 1.407 382 I HN 0.929 8.915 8.210 -0.210 0.098 0.516 383 K N 8.975 129.263 120.400 -0.187 0.000 2.167 383 K HA -0.096 nan 4.320 nan 0.000 0.275 383 K C -1.109 175.487 176.600 -0.006 0.000 1.103 383 K CA -0.666 55.612 56.287 -0.015 0.000 0.963 383 K CB -0.066 32.517 32.500 0.139 0.000 1.243 383 K HN 0.458 8.602 8.250 -0.176 0.000 0.407 384 E N 6.209 126.358 120.200 -0.084 0.000 2.415 384 E HA -0.150 nan 4.350 nan 0.000 0.260 384 E C -0.598 176.086 176.600 0.139 0.000 1.016 384 E CA 0.738 57.109 56.400 -0.048 0.000 0.924 384 E CB 0.559 30.222 29.700 -0.062 0.000 0.961 384 E HN -0.273 8.031 8.360 -0.094 0.000 0.459 385 T N 3.731 118.474 114.554 0.315 0.000 2.773 385 T HA 0.320 nan 4.350 nan 0.000 0.278 385 T C -0.132 174.687 174.700 0.198 0.000 1.011 385 T CA -1.957 60.294 62.100 0.252 0.000 1.014 385 T CB 1.177 70.196 68.868 0.251 0.000 1.293 385 T HN -0.072 8.445 8.240 0.462 0.000 0.554 386 K N -0.904 119.568 120.400 0.121 0.000 2.052 386 K HA -0.271 nan 4.320 nan 0.000 0.215 386 K C 0.720 177.388 176.600 0.114 0.000 1.053 386 K CA 2.551 58.891 56.287 0.089 0.000 0.934 386 K CB -0.199 32.332 32.500 0.052 0.000 0.717 386 K HN 0.390 8.697 8.250 0.096 0.000 0.450 387 D N -2.985 117.495 120.400 0.133 0.000 2.255 387 D HA 0.109 nan 4.640 nan 0.000 0.224 387 D C 0.005 176.482 176.300 0.296 0.000 0.997 387 D CA 2.538 56.639 54.000 0.168 0.000 0.906 387 D CB 0.912 41.782 40.800 0.116 0.000 1.047 387 D HN -0.122 8.310 8.370 0.103 0.000 0.458 388 W N -1.673 119.656 121.300 0.049 0.000 2.183 388 W HA 0.130 nan 4.660 nan 0.000 0.348 388 W C -1.920 174.558 176.519 -0.069 0.000 1.257 388 W CA -2.565 54.758 57.345 -0.036 0.000 1.324 388 W CB 0.607 29.908 29.460 -0.265 0.000 1.144 388 W HN -0.402 8.010 8.180 0.385 0.000 0.622 389 D N -4.358 115.975 120.400 -0.110 0.000 2.671 389 D HA 0.119 nan 4.640 nan 0.000 0.273 389 D C -0.481 175.655 176.300 -0.273 0.000 1.264 389 D CA -0.603 53.257 54.000 -0.233 0.000 0.788 389 D CB 2.269 43.051 40.800 -0.030 0.000 1.324 389 D HN -0.282 8.050 8.370 -0.063 0.000 0.424 390 A N -0.960 121.723 122.820 -0.228 0.000 1.948 390 A HA -0.274 nan 4.320 nan 0.000 0.220 390 A C 1.441 179.010 177.584 -0.025 0.000 1.177 390 A CA 3.402 55.333 52.037 -0.176 0.000 0.636 390 A CB -0.364 18.558 19.000 -0.130 0.000 0.815 390 A HN 0.413 8.440 8.150 -0.205 0.000 0.449 391 W N -1.370 119.869 121.300 -0.100 0.000 2.355 391 W HA -0.435 nan 4.660 nan 0.000 0.309 391 W C 1.585 178.112 176.519 0.013 0.000 1.206 391 W CA 3.316 60.642 57.345 -0.032 0.000 1.284 391 W CB 0.137 29.590 29.460 -0.013 0.000 1.145 391 W HN -0.556 7.833 8.180 0.221 -0.077 0.502 392 K N -1.815 118.694 120.400 0.183 0.000 2.026 392 K HA -0.457 nan 4.320 nan 0.000 0.208 392 K C 2.230 178.937 176.600 0.179 0.000 1.048 392 K CA 3.830 60.234 56.287 0.196 0.000 0.929 392 K CB -0.127 32.552 32.500 0.298 0.000 0.713 392 K HN -0.375 8.322 8.250 0.232 -0.308 0.439 393 V N -0.179 119.734 119.914 -0.002 0.000 2.332 393 V HA -0.387 nan 4.120 nan 0.000 0.248 393 V C 2.046 178.166 176.094 0.044 0.000 1.055 393 V CA 4.435 66.742 62.300 0.012 0.000 1.038 393 V CB -0.871 30.806 31.823 -0.243 0.000 0.651 393 V HN -0.064 8.052 8.190 -0.123 0.000 0.450 394 C N -0.480 118.766 119.300 -0.090 0.000 2.435 394 C HA -0.274 nan 4.460 nan 0.000 0.279 394 C C 2.131 177.003 174.990 -0.197 0.000 1.321 394 C CA 4.435 63.358 59.018 -0.159 0.000 1.752 394 C CB -2.123 25.447 27.740 -0.282 0.000 1.959 394 C HN -0.110 7.967 8.230 -0.126 0.078 0.500 395 L N 0.111 121.196 121.223 -0.230 0.000 2.027 395 L HA -0.432 nan 4.340 nan 0.000 0.206 395 L C 2.022 178.882 176.870 -0.015 0.000 1.074 395 L CA 3.453 58.188 54.840 -0.175 0.000 0.745 395 L CB -0.524 41.455 42.059 -0.133 0.000 0.898 395 L HN 0.354 8.333 8.230 -0.232 0.112 0.433 396 R N -0.766 119.781 120.500 0.079 0.000 2.115 396 R HA -0.292 nan 4.340 nan 0.000 0.226 396 R C 2.652 179.004 176.300 0.086 0.000 1.100 396 R CA 3.295 59.454 56.100 0.099 0.000 0.980 396 R CB -0.047 30.352 30.300 0.165 0.000 0.875 396 R HN -0.113 8.235 8.270 0.131 0.000 0.445 397 L N -1.000 120.277 121.223 0.089 0.000 2.046 397 L HA -0.316 nan 4.340 nan 0.000 0.208 397 L C 1.553 178.467 176.870 0.073 0.000 1.077 397 L CA 2.841 57.722 54.840 0.067 0.000 0.747 397 L CB -0.521 41.573 42.059 0.058 0.000 0.896 397 L HN 0.274 8.385 8.230 0.094 0.176 0.432 398 R N -0.653 119.878 120.500 0.052 0.000 2.083 398 R HA -0.404 nan 4.340 nan 0.000 0.237 398 R C 2.345 178.777 176.300 0.221 0.000 1.137 398 R CA 3.672 59.835 56.100 0.105 0.000 0.951 398 R CB -0.488 29.801 30.300 -0.019 0.000 0.851 398 R HN -0.060 8.028 8.270 0.004 0.185 0.434 399 D N -2.133 118.341 120.400 0.123 0.000 2.218 399 D HA -0.172 nan 4.640 nan 0.000 0.204 399 D C 1.125 177.467 176.300 0.069 0.000 0.976 399 D CA 2.370 56.429 54.000 0.098 0.000 0.853 399 D CB -0.572 40.261 40.800 0.054 0.000 0.939 399 D HN -0.120 8.220 8.370 0.078 0.076 0.481 400 N N -3.069 115.673 118.700 0.071 0.000 2.268 400 N HA 0.079 nan 4.740 nan 0.000 0.204 400 N C -0.063 175.484 175.510 0.062 0.000 1.124 400 N CA -0.023 53.053 53.050 0.044 0.000 0.838 400 N CB 0.971 39.475 38.487 0.029 0.000 0.994 400 N HN -0.559 7.716 8.380 0.083 0.155 0.489 401 G N -1.817 107.045 108.800 0.103 0.000 2.132 401 G HA2 -0.359 nan 3.960 nan 0.000 0.234 401 G HA3 -0.359 nan 3.960 nan 0.000 0.234 401 G C -2.147 172.942 174.900 0.316 0.000 0.989 401 G CA 0.269 45.437 45.100 0.113 0.000 0.676 401 G HN 0.062 8.251 8.290 0.152 0.192 0.522 402 L N -1.221 120.168 121.223 0.276 0.000 2.409 402 L HA 0.779 nan 4.340 nan 0.000 0.272 402 L C -2.075 174.882 176.870 0.144 0.000 0.980 402 L CA -1.064 53.893 54.840 0.196 0.000 0.826 402 L CB 2.450 44.465 42.059 -0.073 0.000 1.268 402 L HN -0.302 8.062 8.230 0.223 0.000 0.407 403 L N 6.473 127.785 121.223 0.149 0.000 2.272 403 L HA 0.396 nan 4.340 nan 0.000 0.289 403 L C -1.880 175.049 176.870 0.098 0.000 1.032 403 L CA -0.856 54.002 54.840 0.030 0.000 0.810 403 L CB 0.886 42.898 42.059 -0.078 0.000 1.205 403 L HN 0.937 9.309 8.230 0.237 0.000 0.422 404 A N 3.224 126.068 122.820 0.039 0.000 2.602 404 A HA 0.587 nan 4.320 nan 0.000 0.290 404 A C -2.004 175.549 177.584 -0.051 0.000 1.114 404 A CA -0.612 51.466 52.037 0.068 0.000 0.683 404 A CB 3.047 22.173 19.000 0.210 0.000 1.281 404 A HN 0.218 8.348 8.150 -0.034 0.000 0.416 405 K N -1.033 119.340 120.400 -0.045 0.000 2.498 405 K HA 0.562 nan 4.320 nan 0.000 0.254 405 K C -2.829 173.761 176.600 -0.016 0.000 0.933 405 K CA -3.534 52.733 56.287 -0.034 0.000 0.806 405 K CB 3.182 35.702 32.500 0.033 0.000 1.301 405 K HN 0.445 8.680 8.250 -0.024 0.000 0.432 406 P HA 0.285 nan 4.420 nan 0.000 0.280 406 P C -0.554 176.733 177.300 -0.022 0.000 1.244 406 P CA -0.108 62.985 63.100 -0.013 0.000 0.784 406 P CB 0.595 32.325 31.700 0.050 0.000 0.913 407 T N -1.383 113.109 114.554 -0.104 0.000 2.901 407 T HA -0.054 nan 4.350 nan 0.000 0.252 407 T C 0.700 175.151 174.700 -0.415 0.000 1.035 407 T CA 0.881 62.830 62.100 -0.250 0.000 1.142 407 T CB 0.512 69.223 68.868 -0.262 0.000 0.869 407 T HN 0.624 8.697 8.240 -0.106 0.103 0.442 408 H N 1.303 120.333 119.070 -0.066 0.000 2.624 408 H HA 0.249 nan 4.556 nan 0.000 0.233 408 H C 0.335 175.623 175.328 -0.067 0.000 1.376 408 H CA -0.626 55.379 56.048 -0.071 0.000 1.137 408 H CB 0.402 30.119 29.762 -0.075 0.000 1.867 408 H HN -0.447 7.802 8.280 -0.052 0.000 0.547 409 G N 3.792 112.610 108.800 0.030 0.000 2.674 409 G HA2 -0.547 nan 3.960 nan 0.000 0.236 409 G HA3 -0.547 nan 3.960 nan 0.000 0.236 409 G C -0.155 174.726 174.900 -0.033 0.000 1.178 409 G CA 1.927 47.027 45.100 0.001 0.000 0.721 409 G HN 0.453 8.748 8.290 0.008 0.000 0.515 410 D N -0.798 119.575 120.400 -0.045 0.000 2.503 410 D HA 0.166 nan 4.640 nan 0.000 0.218 410 D C -1.319 174.911 176.300 -0.118 0.000 1.183 410 D CA -0.664 53.273 54.000 -0.105 0.000 0.827 410 D CB 1.434 42.176 40.800 -0.097 0.000 1.034 410 D HN 0.163 8.441 8.370 -0.009 0.086 0.510 411 I N -0.586 119.933 120.570 -0.085 0.000 2.406 411 I HA 0.541 nan 4.170 nan 0.000 0.290 411 I C -1.503 174.517 176.117 -0.160 0.000 0.999 411 I CA -0.995 60.241 61.300 -0.107 0.000 1.124 411 I CB 2.199 40.172 38.000 -0.044 0.000 1.289 411 I HN -0.596 7.584 8.210 -0.051 0.000 0.441 412 I N 6.163 126.577 120.570 -0.260 0.000 2.378 412 I HA 0.449 nan 4.170 nan 0.000 0.291 412 I C -1.846 173.958 176.117 -0.520 0.000 0.992 412 I CA -1.615 59.455 61.300 -0.383 0.000 1.154 412 I CB 2.183 39.879 38.000 -0.506 0.000 1.315 412 I HN 0.966 9.015 8.210 -0.269 0.000 0.448 413 R N 6.818 127.104 120.500 -0.357 0.000 2.357 413 R HA 0.309 nan 4.340 nan 0.000 0.296 413 R C -0.781 175.396 176.300 -0.205 0.000 1.052 413 R CA -0.467 55.490 56.100 -0.239 0.000 0.988 413 R CB 1.641 31.912 30.300 -0.048 0.000 1.025 413 R HN -0.227 7.898 8.270 -0.242 0.000 0.469 414 F N 7.103 127.115 119.950 0.103 0.000 2.532 414 F HA 0.171 nan 4.527 nan 0.000 0.365 414 F C -2.021 173.790 175.800 0.018 0.000 1.112 414 F CA -2.172 55.954 58.000 0.209 0.000 1.082 414 F CB 1.072 40.245 39.000 0.289 0.000 1.319 414 F HN 0.632 8.853 8.300 0.063 0.117 0.457 415 A N 3.948 126.817 122.820 0.080 0.000 2.943 415 A HA 0.542 nan 4.320 nan 0.000 0.327 415 A C -3.138 174.273 177.584 -0.287 0.000 1.141 415 A CA -2.494 49.480 52.037 -0.105 0.000 0.773 415 A CB 0.979 19.970 19.000 -0.014 0.000 1.143 415 A HN 0.872 9.011 8.150 0.163 0.109 0.463 416 P HA 0.511 nan 4.420 nan 0.000 0.281 416 P C -2.321 174.790 177.300 -0.316 0.000 1.249 416 P CA -2.514 60.212 63.100 -0.623 0.000 0.810 416 P CB -0.642 30.347 31.700 -1.185 0.000 1.008 417 P HA -0.140 nan 4.420 nan 0.000 0.264 417 P C 0.537 177.764 177.300 -0.122 0.000 1.179 417 P CA 0.754 63.766 63.100 -0.146 0.000 0.763 417 P CB 0.022 31.649 31.700 -0.121 0.000 0.806 418 L N 3.609 124.778 121.223 -0.090 0.000 2.549 418 L HA -0.282 nan 4.340 nan 0.000 0.230 418 L C 0.757 177.597 176.870 -0.050 0.000 1.162 418 L CA 2.390 57.186 54.840 -0.074 0.000 0.834 418 L CB -0.826 41.191 42.059 -0.069 0.000 0.947 418 L HN 0.281 8.365 8.230 -0.082 0.096 0.452 419 V N -8.024 111.871 119.914 -0.031 0.000 3.623 419 V HA 0.061 nan 4.120 nan 0.000 0.271 419 V C 0.200 176.291 176.094 -0.005 0.000 1.248 419 V CA -1.407 60.896 62.300 0.004 0.000 1.156 419 V CB -1.362 30.492 31.823 0.052 0.000 0.870 419 V HN -0.500 7.589 8.190 -0.039 0.078 0.453 420 I N 0.103 120.652 120.570 -0.035 0.000 2.813 420 I HA -0.167 nan 4.170 nan 0.000 0.287 420 I C -0.522 175.595 176.117 -0.000 0.000 1.196 420 I CA 0.648 61.933 61.300 -0.025 0.000 1.421 420 I CB 1.228 39.191 38.000 -0.061 0.000 1.365 420 I HN -0.528 7.564 8.210 -0.059 0.083 0.591 421 K N 7.157 127.574 120.400 0.029 0.000 2.166 421 K HA 0.238 nan 4.320 nan 0.000 0.245 421 K C -0.359 176.259 176.600 0.031 0.000 0.967 421 K CA -1.667 54.641 56.287 0.034 0.000 0.863 421 K CB 1.639 34.172 32.500 0.055 0.000 1.107 421 K HN -0.035 8.478 8.250 0.047 -0.235 0.436 422 E N 2.157 122.371 120.200 0.023 0.000 2.085 422 E HA -0.424 nan 4.350 nan 0.000 0.194 422 E C 1.477 178.090 176.600 0.022 0.000 0.994 422 E CA 4.227 60.636 56.400 0.016 0.000 0.801 422 E CB -0.170 29.538 29.700 0.013 0.000 0.743 422 E HN 0.619 8.992 8.360 0.022 0.000 0.453 423 D N -2.054 118.369 120.400 0.039 0.000 2.117 423 D HA -0.221 nan 4.640 nan 0.000 0.198 423 D C 2.198 178.540 176.300 0.069 0.000 0.982 423 D CA 3.101 57.130 54.000 0.049 0.000 0.828 423 D CB -1.471 39.366 40.800 0.061 0.000 0.967 423 D HN 0.316 8.711 8.370 0.043 0.000 0.464 424 E N -0.221 120.044 120.200 0.108 0.000 2.077 424 E HA -0.269 nan 4.350 nan 0.000 0.193 424 E C 2.332 178.938 176.600 0.010 0.000 0.989 424 E CA 2.457 58.971 56.400 0.191 0.000 0.800 424 E CB -0.360 29.493 29.700 0.255 0.000 0.746 424 E HN -0.123 8.296 8.360 0.098 0.000 0.452 425 L N 0.091 121.311 121.223 -0.005 0.000 2.017 425 L HA -0.323 nan 4.340 nan 0.000 0.208 425 L C 1.684 178.494 176.870 -0.101 0.000 1.073 425 L CA 3.249 58.065 54.840 -0.040 0.000 0.745 425 L CB -0.138 41.916 42.059 -0.008 0.000 0.894 425 L HN 0.438 8.601 8.230 0.027 0.083 0.432 426 R N -1.487 118.976 120.500 -0.062 0.000 2.105 426 R HA -0.431 nan 4.340 nan 0.000 0.239 426 R C 2.235 178.472 176.300 -0.105 0.000 1.135 426 R CA 3.600 59.660 56.100 -0.066 0.000 0.967 426 R CB -0.505 29.781 30.300 -0.024 0.000 0.861 426 R HN 0.303 8.379 8.270 -0.026 0.179 0.442 427 E N -0.639 119.499 120.200 -0.103 0.000 2.047 427 E HA -0.305 nan 4.350 nan 0.000 0.191 427 E C 2.247 178.668 176.600 -0.299 0.000 0.987 427 E CA 3.194 59.532 56.400 -0.104 0.000 0.799 427 E CB -0.090 29.651 29.700 0.068 0.000 0.752 427 E HN 0.018 8.231 8.360 -0.065 0.108 0.449 428 S N 0.210 115.527 115.700 -0.639 0.000 2.382 428 S HA -0.307 nan 4.470 nan 0.000 0.228 428 S C 2.399 176.638 174.600 -0.602 0.000 1.027 428 S CA 3.227 60.888 58.200 -0.897 0.000 0.991 428 S CB -0.112 62.332 63.200 -1.260 0.000 0.823 428 S HN -0.229 7.692 8.310 -0.648 0.000 0.469 429 I N 2.775 123.099 120.570 -0.411 0.000 2.208 429 I HA -0.530 nan 4.170 nan 0.000 0.245 429 I C 1.927 177.904 176.117 -0.233 0.000 1.097 429 I CA 4.236 65.352 61.300 -0.307 0.000 1.363 429 I CB -0.409 37.485 38.000 -0.176 0.000 1.051 429 I HN 0.528 8.417 8.210 -0.348 0.112 0.413 430 E N -0.396 119.695 120.200 -0.182 0.000 2.150 430 E HA -0.253 nan 4.350 nan 0.000 0.193 430 E C 2.724 179.254 176.600 -0.116 0.000 0.985 430 E CA 2.702 59.033 56.400 -0.115 0.000 0.814 430 E CB -0.613 29.043 29.700 -0.073 0.000 0.752 430 E HN -0.582 7.577 8.360 -0.187 0.089 0.466 431 I N 0.271 120.739 120.570 -0.170 0.000 2.315 431 I HA -0.442 nan 4.170 nan 0.000 0.248 431 I C 2.046 178.080 176.117 -0.138 0.000 1.117 431 I CA 4.062 65.280 61.300 -0.136 0.000 1.404 431 I CB -0.101 37.800 38.000 -0.165 0.000 1.071 431 I HN -0.446 7.508 8.210 -0.232 0.117 0.419 432 I N 0.269 120.697 120.570 -0.237 0.000 2.202 432 I HA -0.655 nan 4.170 nan 0.000 0.242 432 I C 1.667 177.750 176.117 -0.056 0.000 1.091 432 I CA 4.675 65.856 61.300 -0.198 0.000 1.368 432 I CB -0.465 37.294 38.000 -0.401 0.000 1.058 432 I HN 0.226 8.145 8.210 -0.327 0.094 0.410 433 N N 0.192 118.853 118.700 -0.065 0.000 2.043 433 N HA -0.362 nan 4.740 nan 0.000 0.193 433 N C 2.188 177.720 175.510 0.036 0.000 1.037 433 N CA 3.423 56.472 53.050 -0.003 0.000 0.851 433 N CB -0.383 38.092 38.487 -0.020 0.000 1.027 433 N HN 0.005 8.248 8.380 -0.119 0.066 0.422 434 K N -0.728 119.680 120.400 0.014 0.000 2.032 434 K HA -0.303 nan 4.320 nan 0.000 0.209 434 K C 2.617 179.258 176.600 0.068 0.000 1.048 434 K CA 3.188 59.492 56.287 0.028 0.000 0.927 434 K CB -0.545 31.957 32.500 0.003 0.000 0.712 434 K HN 0.054 8.294 8.250 -0.017 0.000 0.441 435 T N 2.795 117.401 114.554 0.087 0.000 2.708 435 T HA -0.224 nan 4.350 nan 0.000 0.266 435 T C 2.642 177.568 174.700 0.377 0.000 1.037 435 T CA 4.012 66.218 62.100 0.177 0.000 1.146 435 T CB -0.417 68.553 68.868 0.170 0.000 0.865 435 T HN -0.593 7.675 8.240 0.048 0.000 0.435 436 I N 1.932 122.689 120.570 0.311 0.000 2.208 436 I HA -0.325 nan 4.170 nan 0.000 0.245 436 I C 1.722 178.102 176.117 0.437 0.000 1.097 436 I CA 2.628 64.164 61.300 0.394 0.000 1.363 436 I CB -0.927 37.213 38.000 0.234 0.000 1.051 436 I HN 0.247 8.574 8.210 0.194 0.000 0.413 437 L N -2.289 119.086 121.223 0.253 0.000 2.627 437 L HA -0.063 nan 4.340 nan 0.000 0.232 437 L C 0.835 177.775 176.870 0.117 0.000 1.150 437 L CA 0.986 55.925 54.840 0.166 0.000 0.917 437 L CB -0.681 41.433 42.059 0.092 0.000 1.104 437 L HN 0.023 8.277 8.230 0.192 0.091 0.445 438 S N -0.743 115.040 115.700 0.138 0.000 2.540 438 S HA 0.040 nan 4.470 nan 0.000 0.218 438 S C 0.049 174.549 174.600 -0.167 0.000 0.977 438 S CA 1.030 59.198 58.200 -0.054 0.000 0.918 438 S CB 1.289 64.397 63.200 -0.153 0.000 0.806 438 S HN -0.351 7.947 8.310 0.288 0.184 0.496 439 F N 0.000 119.945 119.950 -0.009 0.000 2.286 439 F HA 0.000 nan 4.527 nan 0.000 0.279 439 F CA 0.000 57.940 58.000 -0.101 0.000 1.383 439 F CB 0.000 38.952 39.000 -0.080 0.000 1.145 439 F HN 0.000 8.490 8.300 0.404 0.053 0.574