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_B 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 -0.033 0.000 0.800 38 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 39 T N 1.866 116.370 114.554 -0.083 0.000 2.929 39 T HA 0.324 nan 4.350 nan 0.000 0.284 39 T C 0.863 175.418 174.700 -0.241 0.000 1.014 39 T CA -0.009 62.017 62.100 -0.123 0.000 1.051 39 T CB 2.196 71.002 68.868 -0.104 0.000 1.028 39 T HN -0.557 7.793 8.240 -0.076 -0.156 0.485 40 S N 4.671 120.181 115.700 -0.316 0.000 2.359 40 S HA -0.437 nan 4.470 nan 0.000 0.223 40 S C 1.338 175.191 174.600 -1.245 0.000 1.039 40 S CA 5.162 62.949 58.200 -0.689 0.000 1.042 40 S CB -0.068 62.843 63.200 -0.482 0.000 0.915 40 S HN 0.288 8.732 8.310 -0.206 -0.257 0.439 41 D N -0.307 119.670 120.400 -0.706 0.000 2.178 41 D HA -0.276 nan 4.640 nan 0.000 0.201 41 D C 1.699 177.849 176.300 -0.250 0.000 0.980 41 D CA 3.801 57.545 54.000 -0.427 0.000 0.842 41 D CB -0.559 40.170 40.800 -0.118 0.000 0.948 41 D HN 0.340 8.453 8.370 -0.429 0.000 0.472 42 D N 0.282 120.556 120.400 -0.210 0.000 2.144 42 D HA -0.187 nan 4.640 nan 0.000 0.200 42 D C 2.413 178.677 176.300 -0.060 0.000 0.978 42 D CA 3.358 57.305 54.000 -0.089 0.000 0.833 42 D CB -0.505 40.255 40.800 -0.065 0.000 0.961 42 D HN -0.068 8.049 8.370 -0.238 0.110 0.470 43 I N 0.412 120.886 120.570 -0.159 0.000 2.202 43 I HA -0.496 nan 4.170 nan 0.000 0.242 43 I C 1.840 178.039 176.117 0.135 0.000 1.091 43 I CA 4.069 65.342 61.300 -0.045 0.000 1.368 43 I CB -0.012 37.924 38.000 -0.107 0.000 1.058 43 I HN 0.200 8.106 8.210 -0.307 0.119 0.410 44 F N -1.695 118.277 119.950 0.036 0.000 2.102 44 F HA -0.398 nan 4.527 nan 0.000 0.298 44 F C 2.230 178.065 175.800 0.058 0.000 1.105 44 F CA 0.732 58.752 58.000 0.032 0.000 1.239 44 F CB -1.617 37.382 39.000 -0.002 0.000 0.991 44 F HN 0.167 8.216 8.300 -0.419 0.000 0.474 45 E N -0.219 120.107 120.200 0.211 0.000 2.058 45 E HA -0.480 nan 4.350 nan 0.000 0.194 45 E C 2.368 179.071 176.600 0.171 0.000 0.997 45 E CA 3.475 59.956 56.400 0.135 0.000 0.801 45 E CB -0.225 29.514 29.700 0.065 0.000 0.746 45 E HN 0.163 8.504 8.360 0.149 0.109 0.450 46 R N -0.601 120.004 120.500 0.174 0.000 2.073 46 R HA -0.325 nan 4.340 nan 0.000 0.234 46 R C 2.324 178.781 176.300 0.261 0.000 1.134 46 R CA 3.253 59.493 56.100 0.234 0.000 0.952 46 R CB -0.074 30.364 30.300 0.230 0.000 0.850 46 R HN -0.047 8.204 8.270 0.143 0.105 0.433 47 E N -0.902 119.443 120.200 0.240 0.000 2.077 47 E HA -0.404 nan 4.350 nan 0.000 0.193 47 E C 2.329 179.060 176.600 0.219 0.000 0.989 47 E CA 3.032 59.568 56.400 0.226 0.000 0.800 47 E CB -0.158 29.663 29.700 0.202 0.000 0.746 47 E HN -0.376 8.122 8.360 0.229 0.000 0.452 48 Y N -1.160 119.189 120.300 0.082 0.000 2.333 48 Y HA -0.373 nan 4.550 nan 0.000 0.290 48 Y C 0.185 176.163 175.900 0.130 0.000 1.144 48 Y CA 3.097 61.221 58.100 0.041 0.000 1.228 48 Y CB 0.169 38.602 38.460 -0.044 0.000 0.985 48 Y HN -0.184 8.288 8.280 0.320 0.000 0.542 49 K N -3.291 117.160 120.400 0.084 0.000 2.128 49 K HA -0.207 nan 4.320 nan 0.000 0.202 49 K C 1.418 177.747 176.600 -0.452 0.000 1.050 49 K CA 1.707 57.846 56.287 -0.247 0.000 0.966 49 K CB 0.475 32.676 32.500 -0.500 0.000 0.759 49 K HN -0.683 7.508 8.250 0.131 0.137 0.454 50 Y N -4.262 116.096 120.300 0.097 0.000 2.467 50 Y HA 0.151 nan 4.550 nan 0.000 0.250 50 Y C 0.100 176.031 175.900 0.052 0.000 1.155 50 Y CA -0.366 57.769 58.100 0.059 0.000 1.249 50 Y CB 1.057 39.550 38.460 0.056 0.000 1.146 50 Y HN -0.424 7.850 8.280 -0.010 0.000 0.524 51 G N -1.467 107.430 108.800 0.161 0.000 2.481 51 G HA2 0.236 nan 3.960 nan 0.000 0.315 51 G HA3 0.236 nan 3.960 nan 0.000 0.315 51 G C -2.097 172.870 174.900 0.110 0.000 1.231 51 G CA -1.354 43.831 45.100 0.142 0.000 0.968 51 G HN -0.434 7.940 8.290 0.140 0.000 0.482 52 A N -0.089 122.776 122.820 0.076 0.000 2.483 52 A HA -0.153 nan 4.320 nan 0.000 0.238 52 A C 0.270 177.965 177.584 0.186 0.000 1.070 52 A CA 0.300 52.347 52.037 0.017 0.000 0.770 52 A CB 0.328 19.341 19.000 0.022 0.000 1.008 52 A HN 0.194 8.395 8.150 0.084 0.000 0.497 53 H N 2.035 121.080 119.070 -0.042 0.000 2.655 53 H HA 0.066 nan 4.556 nan 0.000 0.309 53 H C -0.291 175.039 175.328 0.004 0.000 1.180 53 H CA -1.213 54.822 56.048 -0.022 0.000 1.087 53 H CB -2.164 27.550 29.762 -0.080 0.000 1.494 53 H HN 0.395 8.603 8.280 -0.120 0.000 0.515 54 N N -0.458 118.305 118.700 0.105 0.000 2.461 54 N HA -0.228 nan 4.740 nan 0.000 0.188 54 N C -0.733 174.623 175.510 -0.257 0.000 1.134 54 N CA 0.965 53.968 53.050 -0.078 0.000 0.878 54 N CB 0.378 38.775 38.487 -0.150 0.000 0.972 54 N HN -0.321 8.055 8.380 0.143 0.090 0.456 55 Y N -3.468 116.889 120.300 0.096 0.000 2.581 55 Y HA 0.211 nan 4.550 nan 0.000 0.345 55 Y C -1.046 174.918 175.900 0.107 0.000 1.036 55 Y CA -0.955 57.200 58.100 0.093 0.000 1.042 55 Y CB 2.874 41.382 38.460 0.079 0.000 1.289 55 Y HN -0.612 7.731 8.280 0.237 0.078 0.471 56 H N 2.823 122.028 119.070 0.226 0.000 2.538 56 H HA 0.378 nan 4.556 nan 0.000 0.239 56 H C -2.580 172.859 175.328 0.185 0.000 1.401 56 H CA -2.209 53.901 56.048 0.104 0.000 1.499 56 H CB 0.906 30.648 29.762 -0.034 0.000 1.624 56 H HN 0.577 9.114 8.280 0.428 0.000 0.524 57 P HA 0.030 nan 4.420 nan 0.000 0.273 57 P C -1.343 175.995 177.300 0.064 0.000 1.250 57 P CA -0.752 62.377 63.100 0.048 0.000 0.793 57 P CB 0.752 32.402 31.700 -0.084 0.000 1.011 58 L N 1.155 122.373 121.223 -0.009 0.000 2.367 58 L HA 0.205 nan 4.340 nan 0.000 0.275 58 L C -1.517 175.203 176.870 -0.251 0.000 1.129 58 L CA -2.298 52.419 54.840 -0.205 0.000 0.839 58 L CB 0.123 41.980 42.059 -0.336 0.000 1.133 58 L HN 0.098 8.309 8.230 -0.032 0.000 0.453 59 P HA 0.010 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 0.239 63.054 63.100 -0.475 0.000 1.206 59 P CB -1.790 29.721 31.700 -0.316 0.000 1.911 60 V N 1.209 121.119 119.914 -0.008 0.000 2.777 60 V HA 0.264 nan 4.120 nan 0.000 0.306 60 V C -1.370 174.858 176.094 0.222 0.000 1.112 60 V CA -0.930 61.433 62.300 0.105 0.000 0.917 60 V CB 3.098 34.805 31.823 -0.193 0.000 1.018 60 V HN -0.006 8.069 8.190 -0.144 0.029 0.426 61 A N 7.133 130.103 122.820 0.250 0.000 2.508 61 A HA 0.495 nan 4.320 nan 0.000 0.336 61 A C -1.603 176.035 177.584 0.091 0.000 1.360 61 A CA -1.280 50.870 52.037 0.187 0.000 0.841 61 A CB 0.280 19.332 19.000 0.087 0.000 1.136 61 A HN 0.491 8.769 8.150 0.213 0.000 0.489 62 L N 2.178 123.435 121.223 0.056 0.000 2.417 62 L HA 0.104 nan 4.340 nan 0.000 0.268 62 L C 0.569 177.476 176.870 0.062 0.000 1.158 62 L CA 0.015 54.888 54.840 0.055 0.000 0.819 62 L CB -0.404 41.654 42.059 -0.002 0.000 1.112 62 L HN 0.287 8.541 8.230 0.041 0.000 0.458 63 E N 1.381 121.635 120.200 0.090 0.000 2.603 63 E HA 0.158 nan 4.350 nan 0.000 0.224 63 E C -0.440 176.208 176.600 0.080 0.000 0.896 63 E CA -0.216 56.226 56.400 0.070 0.000 1.224 63 E CB 2.337 32.071 29.700 0.058 0.000 1.206 63 E HN 0.755 9.197 8.360 0.136 0.000 0.576 64 R N 0.081 120.668 120.500 0.144 0.000 2.680 64 R HA 0.367 nan 4.340 nan 0.000 0.269 64 R C -2.436 174.038 176.300 0.290 0.000 1.026 64 R CA 0.022 56.232 56.100 0.182 0.000 0.889 64 R CB 3.950 34.330 30.300 0.133 0.000 1.241 64 R HN -0.517 7.865 8.270 0.188 0.000 0.463 65 G N 0.848 109.785 108.800 0.229 0.000 2.759 65 G HA2 0.326 nan 3.960 nan 0.000 0.297 65 G HA3 0.326 nan 3.960 nan 0.000 0.297 65 G C -2.644 172.442 174.900 0.310 0.000 1.434 65 G CA 0.469 45.640 45.100 0.118 0.000 0.980 65 G HN 0.060 8.457 8.290 0.179 0.000 0.531 66 K N 4.369 125.037 120.400 0.447 0.000 2.581 66 K HA 0.454 nan 4.320 nan 0.000 0.249 66 K C -0.223 176.586 176.600 0.349 0.000 0.966 66 K CA -2.367 54.161 56.287 0.403 0.000 0.811 66 K CB 1.744 34.500 32.500 0.427 0.000 1.223 66 K HN 0.526 9.014 8.250 0.397 0.000 0.438 67 G N 7.406 116.362 108.800 0.260 0.000 2.591 67 G HA2 -0.414 nan 3.960 nan 0.000 0.298 67 G HA3 -0.414 nan 3.960 nan 0.000 0.298 67 G C -0.098 174.872 174.900 0.117 0.000 1.195 67 G CA 1.463 46.660 45.100 0.161 0.000 0.989 67 G HN 0.461 8.813 8.290 0.251 0.088 0.551 68 I N -0.659 119.878 120.570 -0.055 0.000 3.684 68 I HA 0.247 nan 4.170 nan 0.000 0.304 68 I C -1.021 174.911 176.117 -0.308 0.000 1.278 68 I CA 0.052 61.239 61.300 -0.188 0.000 1.272 68 I CB -0.057 37.763 38.000 -0.300 0.000 1.029 68 I HN -0.060 8.100 8.210 -0.083 0.000 0.458 69 Y N -1.059 119.197 120.300 -0.073 0.000 2.457 69 Y HA 0.660 nan 4.550 nan 0.000 0.333 69 Y C -1.666 173.932 175.900 -0.504 0.000 1.119 69 Y CA -1.200 56.640 58.100 -0.433 0.000 1.143 69 Y CB 2.397 40.350 38.460 -0.844 0.000 1.230 69 Y HN -0.373 7.866 8.280 0.053 0.073 0.469 70 L N -1.215 119.761 121.223 -0.411 0.000 2.388 70 L HA 0.685 nan 4.340 nan 0.000 0.264 70 L C -1.965 174.721 176.870 -0.306 0.000 0.998 70 L CA -0.919 53.759 54.840 -0.270 0.000 0.817 70 L CB 4.251 46.229 42.059 -0.134 0.000 1.338 70 L HN 0.548 8.560 8.230 -0.363 0.000 0.414 71 W N -0.232 121.126 121.300 0.096 0.000 2.739 71 W HA 0.439 nan 4.660 nan 0.000 0.331 71 W C -1.286 175.304 176.519 0.118 0.000 1.049 71 W CA -1.180 56.232 57.345 0.112 0.000 1.234 71 W CB 3.725 33.194 29.460 0.015 0.000 1.404 71 W HN 1.145 9.421 8.180 0.320 0.096 0.477 72 D N 0.548 121.175 120.400 0.379 0.000 2.451 72 D HA 0.444 nan 4.640 nan 0.000 0.259 72 D C 1.783 178.186 176.300 0.172 0.000 1.201 72 D CA -1.587 52.562 54.000 0.249 0.000 1.028 72 D CB 0.793 41.762 40.800 0.283 0.000 1.095 72 D HN 0.311 8.945 8.370 0.439 0.000 0.539 73 V N -8.121 111.851 119.914 0.098 0.000 2.867 73 V HA -0.176 nan 4.120 nan 0.000 0.260 73 V C 0.970 177.088 176.094 0.039 0.000 1.099 73 V CA 2.761 65.090 62.300 0.047 0.000 1.122 73 V CB -0.942 30.881 31.823 0.000 0.000 0.708 73 V HN 0.056 8.297 8.190 0.085 0.000 0.490 74 E N -1.201 119.036 120.200 0.062 0.000 2.465 74 E HA 0.110 nan 4.350 nan 0.000 0.191 74 E C 0.316 176.947 176.600 0.051 0.000 1.053 74 E CA -1.501 54.925 56.400 0.043 0.000 0.869 74 E CB 0.083 29.808 29.700 0.042 0.000 0.977 74 E HN -0.484 8.070 8.360 0.094 -0.137 0.483 75 G N -0.885 107.968 108.800 0.088 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 0.065 175.065 174.900 0.168 0.000 0.980 75 G CA 0.363 45.525 45.100 0.103 0.000 0.632 75 G HN -0.031 8.166 8.290 0.110 0.160 0.533 76 R N 0.590 121.147 120.500 0.095 0.000 2.484 76 R HA -0.136 nan 4.340 nan 0.000 0.293 76 R C -0.672 175.511 176.300 -0.196 0.000 1.023 76 R CA 0.265 56.311 56.100 -0.089 0.000 1.037 76 R CB 0.582 30.767 30.300 -0.192 0.000 0.951 76 R HN -0.394 8.050 8.270 0.103 -0.112 0.418 77 K N 3.902 124.091 120.400 -0.352 0.000 2.144 77 K HA 0.347 nan 4.320 nan 0.000 0.270 77 K C -0.867 175.289 176.600 -0.740 0.000 1.005 77 K CA -0.377 55.522 56.287 -0.646 0.000 0.932 77 K CB 1.500 33.671 32.500 -0.549 0.000 1.021 77 K HN 0.050 8.133 8.250 -0.278 0.000 0.462 78 Y N 0.825 120.885 120.300 -0.399 0.000 2.562 78 Y HA 0.201 nan 4.550 nan 0.000 0.345 78 Y C -1.133 174.717 175.900 -0.083 0.000 1.045 78 Y CA -1.270 56.737 58.100 -0.155 0.000 1.028 78 Y CB 4.181 42.591 38.460 -0.084 0.000 1.297 78 Y HN 0.541 8.523 8.280 -0.496 0.000 0.463 79 F N 1.233 121.314 119.950 0.218 0.000 2.410 79 F HA 0.164 nan 4.527 nan 0.000 0.348 79 F C -0.902 175.010 175.800 0.187 0.000 1.106 79 F CA 0.386 58.472 58.000 0.143 0.000 1.163 79 F CB 1.462 40.547 39.000 0.141 0.000 1.129 79 F HN 0.759 9.231 8.300 0.469 0.110 0.516 80 D N 4.465 125.054 120.400 0.316 0.000 2.411 80 D HA 0.137 nan 4.640 nan 0.000 0.225 80 D C -0.814 175.641 176.300 0.258 0.000 1.156 80 D CA -1.211 52.933 54.000 0.241 0.000 0.874 80 D CB 0.238 41.159 40.800 0.202 0.000 1.034 80 D HN 0.478 8.970 8.370 0.204 0.000 0.502 81 F N 5.262 125.252 119.950 0.068 0.000 2.819 81 F HA 0.216 nan 4.527 nan 0.000 0.294 81 F C -0.911 174.927 175.800 0.064 0.000 1.166 81 F CA -0.693 57.355 58.000 0.080 0.000 1.374 81 F CB 0.142 39.224 39.000 0.136 0.000 0.956 81 F HN 0.469 9.015 8.300 0.409 0.000 0.509 82 L N -0.717 120.536 121.223 0.050 0.000 2.885 82 L HA 0.224 nan 4.340 nan 0.000 0.251 82 L C -0.849 175.958 176.870 -0.105 0.000 1.071 82 L CA 0.560 55.366 54.840 -0.056 0.000 0.956 82 L CB 2.400 44.362 42.059 -0.161 0.000 1.483 82 L HN -0.120 8.293 8.230 0.047 -0.155 0.525 83 S N -0.596 115.050 115.700 -0.090 0.000 3.581 83 S HA -0.402 nan 4.470 nan 0.000 0.354 83 S C -0.648 173.889 174.600 -0.106 0.000 1.059 83 S CA 1.476 59.605 58.200 -0.118 0.000 1.060 83 S CB -1.815 61.317 63.200 -0.113 0.000 0.908 83 S HN -0.330 8.297 8.310 -0.049 -0.346 0.475 84 S N -1.306 114.314 115.700 -0.133 0.000 3.631 84 S HA -0.388 nan 4.470 nan 0.000 0.366 84 S C -0.432 174.151 174.600 -0.028 0.000 0.993 84 S CA 0.998 59.121 58.200 -0.129 0.000 1.167 84 S CB -1.146 62.049 63.200 -0.008 0.000 0.909 84 S HN 0.409 8.630 8.310 -0.135 0.007 0.478 85 Y N -3.455 116.856 120.300 0.018 0.000 3.689 85 Y HA -0.448 nan 4.550 nan 0.000 0.221 85 Y C -0.055 175.861 175.900 0.026 0.000 1.247 85 Y CA -0.215 57.899 58.100 0.022 0.000 1.671 85 Y CB -2.776 35.707 38.460 0.038 0.000 1.521 85 Y HN -0.214 7.843 8.280 -0.361 0.007 0.632 86 S N -4.708 111.055 115.700 0.106 0.000 3.391 86 S HA -0.481 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 0.270 58.511 58.200 0.068 0.000 0.912 86 S CB -0.664 62.591 63.200 0.091 0.000 1.109 86 S HN 0.239 8.451 8.310 0.040 0.122 0.648 87 A N -0.878 121.974 122.820 0.054 0.000 2.044 87 A HA 0.130 nan 4.320 nan 0.000 0.213 87 A C -0.321 177.268 177.584 0.008 0.000 1.169 87 A CA 1.611 53.679 52.037 0.052 0.000 0.724 87 A CB 0.786 19.830 19.000 0.073 0.000 0.840 87 A HN -0.155 7.880 8.150 0.049 0.145 0.463 88 V N -6.550 113.329 119.914 -0.059 0.000 2.776 88 V HA 0.439 nan 4.120 nan 0.000 0.332 88 V C 0.602 176.625 176.094 -0.118 0.000 1.201 88 V CA -2.506 59.717 62.300 -0.129 0.000 1.401 88 V CB -1.967 29.641 31.823 -0.359 0.000 1.552 88 V HN -0.417 7.733 8.190 -0.067 0.000 0.605 89 N N 3.540 122.209 118.700 -0.052 0.000 2.104 89 N HA -0.301 nan 4.740 nan 0.000 0.190 89 N C 1.345 176.828 175.510 -0.045 0.000 1.024 89 N CA 3.519 56.541 53.050 -0.046 0.000 0.853 89 N CB -0.437 38.042 38.487 -0.013 0.000 1.008 89 N HN 0.424 8.728 8.380 -0.020 0.064 0.424 90 Q N -2.325 117.458 119.800 -0.029 0.000 2.482 90 Q HA -0.057 nan 4.340 nan 0.000 0.209 90 Q C 0.137 176.190 176.000 0.088 0.000 0.961 90 Q CA -0.022 55.777 55.803 -0.006 0.000 0.945 90 Q CB -0.524 28.160 28.738 -0.089 0.000 1.012 90 Q HN -0.106 8.131 8.270 -0.024 0.019 0.515 91 G N -2.107 106.693 108.800 -0.000 0.000 2.690 91 G HA2 -0.391 nan 3.960 nan 0.000 0.686 91 G HA3 -0.391 nan 3.960 nan 0.000 0.686 91 G C -1.498 173.407 174.900 0.009 0.000 1.277 91 G CA -0.689 44.409 45.100 -0.003 0.000 0.799 91 G HN -0.470 7.572 8.290 -0.064 0.210 0.613 92 H N 0.321 119.449 119.070 0.097 0.000 2.815 92 H HA -0.066 nan 4.556 nan 0.000 0.350 92 H C 1.568 176.974 175.328 0.130 0.000 1.080 92 H CA 1.096 57.211 56.048 0.110 0.000 1.433 92 H CB 0.582 30.412 29.762 0.113 0.000 1.432 92 H HN -0.008 8.215 8.280 0.088 0.109 0.592 93 C N 2.101 121.552 119.300 0.252 0.000 3.744 93 C HA -0.339 nan 4.460 nan 0.000 0.290 93 C C 0.052 175.141 174.990 0.166 0.000 1.385 93 C CA 0.442 59.572 59.018 0.188 0.000 2.099 93 C CB -2.786 25.051 27.740 0.162 0.000 1.359 93 C HN 1.076 9.457 8.230 0.251 0.000 0.629 94 H N 4.150 123.279 119.070 0.097 0.000 3.046 94 H HA -0.006 nan 4.556 nan 0.000 0.303 94 H C -0.573 174.798 175.328 0.071 0.000 1.002 94 H CA 0.423 56.519 56.048 0.079 0.000 1.460 94 H CB 0.456 30.257 29.762 0.065 0.000 1.493 94 H HN -0.076 8.366 8.280 0.270 0.000 0.559 95 P HA -0.408 nan 4.420 nan 0.000 0.217 95 P C 1.447 178.826 177.300 0.131 0.000 1.158 95 P CA 3.170 66.274 63.100 0.006 0.000 0.887 95 P CB 0.220 31.869 31.700 -0.085 0.000 0.792 96 K N -2.084 118.491 120.400 0.291 0.000 2.057 96 K HA -0.246 nan 4.320 nan 0.000 0.207 96 K C 2.518 179.226 176.600 0.180 0.000 1.049 96 K CA 3.107 59.542 56.287 0.248 0.000 0.931 96 K CB -0.314 32.357 32.500 0.285 0.000 0.714 96 K HN -0.715 7.738 8.250 0.337 0.000 0.440 97 I N -1.333 119.368 120.570 0.218 0.000 2.286 97 I HA -0.395 nan 4.170 nan 0.000 0.245 97 I C 1.772 177.957 176.117 0.113 0.000 1.104 97 I CA 3.557 64.934 61.300 0.128 0.000 1.397 97 I CB 0.019 38.090 38.000 0.118 0.000 1.072 97 I HN -0.699 7.733 8.210 0.370 0.000 0.417 98 V N 0.913 120.905 119.914 0.129 0.000 2.332 98 V HA -0.553 nan 4.120 nan 0.000 0.248 98 V C 2.046 178.184 176.094 0.074 0.000 1.055 98 V CA 4.897 67.256 62.300 0.098 0.000 1.038 98 V CB -1.180 30.698 31.823 0.091 0.000 0.651 98 V HN 0.427 8.716 8.190 0.166 0.000 0.450 99 N N -0.701 118.042 118.700 0.072 0.000 2.120 99 N HA -0.315 nan 4.740 nan 0.000 0.188 99 N C 1.940 177.476 175.510 0.043 0.000 1.024 99 N CA 3.130 56.212 53.050 0.052 0.000 0.852 99 N CB -0.832 37.686 38.487 0.052 0.000 1.003 99 N HN 0.179 8.612 8.380 0.088 0.000 0.424 100 A N 0.011 122.858 122.820 0.046 0.000 1.908 100 A HA -0.254 nan 4.320 nan 0.000 0.218 100 A C 2.206 179.802 177.584 0.020 0.000 1.181 100 A CA 2.962 55.015 52.037 0.027 0.000 0.627 100 A CB -0.651 18.364 19.000 0.025 0.000 0.818 100 A HN -0.524 7.662 8.150 0.060 0.000 0.445 101 L N -1.825 119.418 121.223 0.034 0.000 2.027 101 L HA -0.341 nan 4.340 nan 0.000 0.206 101 L C 1.792 178.685 176.870 0.038 0.000 1.074 101 L CA 3.217 58.078 54.840 0.037 0.000 0.745 101 L CB -0.133 41.968 42.059 0.069 0.000 0.898 101 L HN -0.280 7.979 8.230 0.049 0.000 0.433 102 K N -2.115 118.311 120.400 0.042 0.000 2.097 102 K HA -0.426 nan 4.320 nan 0.000 0.206 102 K C 2.691 179.308 176.600 0.028 0.000 1.049 102 K CA 3.644 59.954 56.287 0.037 0.000 0.933 102 K CB -0.197 32.325 32.500 0.036 0.000 0.717 102 K HN 0.099 8.377 8.250 0.047 0.000 0.442 103 S N -1.159 114.555 115.700 0.023 0.000 2.357 103 S HA -0.258 nan 4.470 nan 0.000 0.221 103 S C 2.542 177.150 174.600 0.014 0.000 1.031 103 S CA 2.633 60.843 58.200 0.017 0.000 0.982 103 S CB 0.143 63.351 63.200 0.014 0.000 0.853 103 S HN 0.020 8.345 8.310 0.025 0.000 0.458 104 Q N 2.436 122.242 119.800 0.010 0.000 2.167 104 Q HA -0.174 nan 4.340 nan 0.000 0.202 104 Q C 1.990 177.998 176.000 0.014 0.000 0.970 104 Q CA 2.388 58.193 55.803 0.004 0.000 0.855 104 Q CB -0.156 28.573 28.738 -0.015 0.000 0.911 104 Q HN -0.547 7.728 8.270 0.009 0.000 0.438 105 V N -5.610 114.318 119.914 0.024 0.000 2.568 105 V HA -0.186 nan 4.120 nan 0.000 0.253 105 V C 0.853 176.966 176.094 0.033 0.000 1.072 105 V CA 2.563 64.886 62.300 0.038 0.000 1.084 105 V CB -0.862 30.991 31.823 0.050 0.000 0.676 105 V HN -0.231 7.974 8.190 0.025 0.000 0.469 106 D N -1.299 119.116 120.400 0.025 0.000 2.317 106 D HA -0.026 nan 4.640 nan 0.000 0.211 106 D C 0.625 176.936 176.300 0.018 0.000 0.966 106 D CA 1.919 55.932 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 -0.188 8.171 8.370 0.023 0.025 0.519 107 K N -1.809 118.601 120.400 0.017 0.000 2.161 107 K HA 0.121 nan 4.320 nan 0.000 0.205 107 K C -0.234 176.376 176.600 0.017 0.000 1.035 107 K CA 0.978 57.273 56.287 0.015 0.000 0.970 107 K CB 2.364 34.870 32.500 0.011 0.000 0.866 107 K HN -0.402 7.674 8.250 0.018 0.185 0.461 108 L N -1.691 119.544 121.223 0.019 0.000 2.643 108 L HA 0.104 nan 4.340 nan 0.000 0.256 108 L C -1.552 175.333 176.870 0.025 0.000 0.931 108 L CA 0.455 55.309 54.840 0.024 0.000 0.895 108 L CB 2.388 44.460 42.059 0.022 0.000 1.430 108 L HN -0.168 8.072 8.230 0.017 0.000 0.419 109 T N 1.456 116.032 114.554 0.038 0.000 3.028 109 T HA 0.066 nan 4.350 nan 0.000 0.250 109 T C -0.837 173.894 174.700 0.051 0.000 0.979 109 T CA -0.211 61.922 62.100 0.055 0.000 1.004 109 T CB 0.941 69.870 68.868 0.102 0.000 1.120 109 T HN 0.108 8.372 8.240 0.040 0.000 0.482 110 L N 0.125 121.364 121.223 0.027 0.000 2.588 110 L HA 0.256 nan 4.340 nan 0.000 0.263 110 L C -1.122 175.741 176.870 -0.011 0.000 0.935 110 L CA 0.844 55.667 54.840 -0.028 0.000 0.891 110 L CB 2.366 44.353 42.059 -0.119 0.000 1.318 110 L HN -0.571 7.679 8.230 0.033 0.000 0.409 111 T N 2.735 117.290 114.554 0.002 0.000 2.955 111 T HA 0.194 nan 4.350 nan 0.000 0.251 111 T C -0.489 174.232 174.700 0.034 0.000 1.002 111 T CA -0.506 61.648 62.100 0.089 0.000 0.970 111 T CB -0.050 68.920 68.868 0.169 0.000 1.091 111 T HN 0.269 8.499 8.240 -0.016 0.000 0.495 112 S N 1.256 116.911 115.700 -0.076 0.000 3.646 112 S HA -0.197 nan 4.470 nan 0.000 0.756 112 S C 0.684 175.184 174.600 -0.166 0.000 1.075 112 S CA 0.628 58.733 58.200 -0.159 0.000 1.133 112 S CB -0.286 62.795 63.200 -0.198 0.000 0.627 112 S HN -0.486 7.780 8.310 -0.073 0.000 0.435 113 R N 1.813 122.198 120.500 -0.191 0.000 2.328 113 R HA -0.001 nan 4.340 nan 0.000 0.200 113 R C 0.476 176.601 176.300 -0.293 0.000 0.983 113 R CA 0.414 56.390 56.100 -0.207 0.000 1.062 113 R CB -1.252 28.949 30.300 -0.165 0.000 0.956 113 R HN 0.573 8.735 8.270 -0.181 0.000 0.479 114 A N -0.774 121.788 122.820 -0.430 0.000 2.014 114 A HA -0.105 nan 4.320 nan 0.000 0.218 114 A C -0.663 176.510 177.584 -0.684 0.000 1.163 114 A CA 1.821 53.469 52.037 -0.649 0.000 0.652 114 A CB 0.546 18.955 19.000 -0.985 0.000 0.808 114 A HN -0.310 7.488 8.150 -0.420 0.100 0.449 115 F N -5.826 114.086 119.950 -0.062 0.000 2.654 115 F HA 0.299 nan 4.527 nan 0.000 0.334 115 F C -0.594 175.183 175.800 -0.038 0.000 1.078 115 F CA -1.941 56.059 58.000 -0.001 0.000 0.986 115 F CB 1.696 40.719 39.000 0.039 0.000 1.362 115 F HN -0.745 7.310 8.300 -0.367 0.026 0.498 116 Y N 0.593 121.020 120.300 0.211 0.000 2.335 116 Y HA 0.039 nan 4.550 nan 0.000 0.323 116 Y C -0.060 175.901 175.900 0.102 0.000 1.224 116 Y CA 0.282 58.451 58.100 0.115 0.000 1.241 116 Y CB 0.900 39.410 38.460 0.085 0.000 1.235 116 Y HN 0.166 8.802 8.280 0.594 0.000 0.492 117 N N -0.185 118.664 118.700 0.247 0.000 2.238 117 N HA 0.130 nan 4.740 nan 0.000 0.302 117 N C -0.350 175.244 175.510 0.139 0.000 1.072 117 N CA -1.406 51.734 53.050 0.151 0.000 0.792 117 N CB 2.682 41.226 38.487 0.095 0.000 1.425 117 N HN -0.306 8.229 8.380 0.258 0.000 0.478 118 N N -0.217 118.538 118.700 0.093 0.000 2.364 118 N HA -0.286 nan 4.740 nan 0.000 0.183 118 N C 1.019 176.573 175.510 0.072 0.000 1.022 118 N CA 1.750 54.843 53.050 0.072 0.000 0.883 118 N CB -0.367 38.145 38.487 0.042 0.000 0.965 118 N HN 0.291 8.718 8.380 0.078 0.000 0.438 119 V N -0.312 119.644 119.914 0.069 0.000 2.446 119 V HA -0.136 nan 4.120 nan 0.000 0.244 119 V C 1.767 177.929 176.094 0.112 0.000 1.039 119 V CA 2.520 64.861 62.300 0.067 0.000 1.045 119 V CB -0.490 31.351 31.823 0.030 0.000 0.681 119 V HN -0.304 8.066 8.190 0.065 -0.141 0.459 120 L N 0.343 121.638 121.223 0.120 0.000 1.997 120 L HA -0.417 nan 4.340 nan 0.000 0.216 120 L C 1.697 178.696 176.870 0.215 0.000 1.074 120 L CA 3.301 58.246 54.840 0.175 0.000 0.763 120 L CB -0.652 41.490 42.059 0.139 0.000 0.890 120 L HN 0.085 8.727 8.230 0.098 -0.352 0.434 121 G N -4.492 104.409 108.800 0.168 0.000 2.450 121 G HA2 -0.478 nan 3.960 nan 0.000 0.220 121 G HA3 -0.478 nan 3.960 nan 0.000 0.220 121 G C 0.795 175.767 174.900 0.121 0.000 1.130 121 G CA 2.037 47.220 45.100 0.139 0.000 0.760 121 G HN 0.346 8.733 8.290 0.162 0.000 0.557 122 E N 2.790 123.068 120.200 0.129 0.000 2.072 122 E HA -0.301 nan 4.350 nan 0.000 0.191 122 E C 1.558 178.262 176.600 0.173 0.000 0.985 122 E CA 2.565 59.034 56.400 0.116 0.000 0.801 122 E CB -0.129 29.624 29.700 0.088 0.000 0.750 122 E HN -0.625 7.791 8.360 0.132 0.022 0.452 123 Y N 0.229 120.586 120.300 0.095 0.000 2.145 123 Y HA -0.427 nan 4.550 nan 0.000 0.286 123 Y C 1.733 177.725 175.900 0.154 0.000 1.145 123 Y CA 3.104 61.291 58.100 0.145 0.000 1.148 123 Y CB 0.037 38.558 38.460 0.102 0.000 0.981 123 Y HN -0.432 8.033 8.280 0.308 0.000 0.507 124 E N -1.581 118.572 120.200 -0.078 0.000 2.038 124 E HA -0.557 nan 4.350 nan 0.000 0.195 124 E C 2.092 178.619 176.600 -0.122 0.000 1.000 124 E CA 3.462 59.756 56.400 -0.176 0.000 0.803 124 E CB -0.448 29.256 29.700 0.006 0.000 0.750 124 E HN 0.191 8.650 8.360 0.165 0.000 0.448 125 E N -0.663 119.529 120.200 -0.014 0.000 2.085 125 E HA -0.354 nan 4.350 nan 0.000 0.194 125 E C 2.217 178.825 176.600 0.013 0.000 0.994 125 E CA 2.894 59.298 56.400 0.008 0.000 0.801 125 E CB -0.025 29.700 29.700 0.041 0.000 0.743 125 E HN -0.404 7.973 8.360 0.029 0.000 0.453 126 Y N 0.218 120.452 120.300 -0.110 0.000 2.089 126 Y HA -0.321 nan 4.550 nan 0.000 0.282 126 Y C 1.821 177.619 175.900 -0.170 0.000 1.139 126 Y CA 2.474 60.504 58.100 -0.115 0.000 1.123 126 Y CB 0.106 38.528 38.460 -0.063 0.000 0.980 126 Y HN -0.564 7.712 8.280 0.137 0.085 0.493 127 I N -2.018 118.286 120.570 -0.443 0.000 2.315 127 I HA -0.531 nan 4.170 nan 0.000 0.248 127 I C 1.329 177.326 176.117 -0.201 0.000 1.117 127 I CA 3.361 64.400 61.300 -0.436 0.000 1.404 127 I CB 0.095 37.832 38.000 -0.439 0.000 1.071 127 I HN 0.335 8.324 8.210 -0.367 0.000 0.419 128 T N -0.658 113.802 114.554 -0.156 0.000 2.777 128 T HA -0.344 nan 4.350 nan 0.000 0.266 128 T C 2.219 176.885 174.700 -0.057 0.000 1.040 128 T CA 4.055 66.134 62.100 -0.035 0.000 1.141 128 T CB -0.800 68.063 68.868 -0.009 0.000 0.868 128 T HN 0.194 8.319 8.240 -0.192 0.000 0.444 129 K N 0.999 121.321 120.400 -0.129 0.000 2.103 129 K HA -0.188 nan 4.320 nan 0.000 0.204 129 K C 1.929 178.366 176.600 -0.271 0.000 1.052 129 K CA 2.455 58.653 56.287 -0.149 0.000 0.945 129 K CB -0.253 32.185 32.500 -0.103 0.000 0.722 129 K HN -0.583 7.586 8.250 -0.134 0.000 0.443 130 L N -0.788 120.162 121.223 -0.456 0.000 2.017 130 L HA -0.233 nan 4.340 nan 0.000 0.208 130 L C 1.237 177.605 176.870 -0.838 0.000 1.073 130 L CA 2.958 57.332 54.840 -0.775 0.000 0.745 130 L CB 0.302 41.647 42.059 -1.189 0.000 0.894 130 L HN -0.311 7.642 8.230 -0.461 0.000 0.432 131 F N -5.781 113.956 119.950 -0.355 0.000 2.765 131 F HA 0.081 nan 4.527 nan 0.000 0.302 131 F C -0.410 175.290 175.800 -0.167 0.000 1.111 131 F CA 0.355 58.228 58.000 -0.211 0.000 1.359 131 F CB 0.038 38.990 39.000 -0.079 0.000 1.097 131 F HN -0.392 7.758 8.300 -0.250 0.000 0.577 132 N N -1.674 116.969 118.700 -0.096 0.000 2.746 132 N HA -0.418 nan 4.740 nan 0.000 0.250 132 N C -1.790 173.507 175.510 -0.355 0.000 1.055 132 N CA 0.471 53.399 53.050 -0.202 0.000 0.699 132 N CB -0.544 37.787 38.487 -0.259 0.000 0.919 132 N HN -0.342 7.791 8.380 -0.125 0.172 0.548 133 Y N -2.557 117.718 120.300 -0.041 0.000 2.536 133 Y HA 0.223 nan 4.550 nan 0.000 0.347 133 Y C -0.191 175.731 175.900 0.037 0.000 1.000 133 Y CA -0.921 57.140 58.100 -0.066 0.000 1.051 133 Y CB 1.892 40.296 38.460 -0.095 0.000 1.259 133 Y HN -0.081 8.266 8.280 0.112 0.000 0.468 134 H N 0.872 120.007 119.070 0.109 0.000 2.290 134 H HA -0.188 nan 4.556 nan 0.000 0.298 134 H C 0.110 175.461 175.328 0.037 0.000 1.087 134 H CA 2.904 58.981 56.048 0.047 0.000 1.291 134 H CB 0.839 30.625 29.762 0.039 0.000 1.369 134 H HN 0.180 8.763 8.280 0.051 -0.273 0.492 135 K N -5.384 115.123 120.400 0.177 0.000 2.439 135 K HA 0.367 nan 4.320 nan 0.000 0.260 135 K C -2.034 174.576 176.600 0.017 0.000 1.032 135 K CA -1.349 54.986 56.287 0.080 0.000 0.882 135 K CB 4.836 37.381 32.500 0.076 0.000 1.420 135 K HN -0.442 7.916 8.250 0.180 0.000 0.455 136 V N 0.013 119.925 119.914 -0.003 0.000 2.841 136 V HA 0.604 nan 4.120 nan 0.000 0.310 136 V C -2.431 173.671 176.094 0.014 0.000 1.090 136 V CA -1.553 60.728 62.300 -0.032 0.000 0.930 136 V CB 2.430 34.213 31.823 -0.067 0.000 1.014 136 V HN -0.234 7.965 8.190 0.015 0.000 0.425 137 L N 7.612 128.844 121.223 0.015 0.000 2.294 137 L HA 0.740 nan 4.340 nan 0.000 0.283 137 L C -2.391 174.529 176.870 0.085 0.000 1.015 137 L CA -4.307 50.569 54.840 0.059 0.000 0.831 137 L CB 1.933 44.028 42.059 0.060 0.000 1.217 137 L HN 0.511 8.728 8.230 -0.023 0.000 0.420 138 P HA 0.468 nan 4.420 nan 0.000 0.286 138 P C -1.756 175.607 177.300 0.105 0.000 1.269 138 P CA -0.614 62.570 63.100 0.140 0.000 0.787 138 P CB 0.801 32.603 31.700 0.170 0.000 0.920 139 M N 0.700 120.363 119.600 0.105 0.000 2.907 139 M HA 0.427 nan 4.480 nan 0.000 0.282 139 M C -0.265 176.098 176.300 0.106 0.000 1.259 139 M CA -1.761 53.598 55.300 0.098 0.000 0.753 139 M CB 4.117 36.779 32.600 0.104 0.000 1.744 139 M HN 0.346 8.603 8.290 0.111 0.099 0.434 140 N N 0.799 119.559 118.700 0.100 0.000 2.607 140 N HA 0.227 nan 4.740 nan 0.000 0.207 140 N C 0.207 175.760 175.510 0.072 0.000 1.040 140 N CA 1.773 54.882 53.050 0.098 0.000 0.947 140 N CB 2.174 40.706 38.487 0.076 0.000 1.293 140 N HN 0.188 8.862 8.380 0.090 -0.239 0.446 141 T N -4.836 109.753 114.554 0.058 0.000 2.936 141 T HA 0.404 nan 4.350 nan 0.000 0.282 141 T C 1.348 176.089 174.700 0.068 0.000 1.003 141 T CA -1.800 60.331 62.100 0.052 0.000 1.005 141 T CB 3.262 72.150 68.868 0.033 0.000 1.097 141 T HN -0.563 7.972 8.240 0.060 -0.258 0.532 142 G N -0.626 108.215 108.800 0.069 0.000 2.421 142 G HA2 -0.252 nan 3.960 nan 0.000 0.216 142 G HA3 -0.252 nan 3.960 nan 0.000 0.216 142 G C 1.402 176.372 174.900 0.117 0.000 1.171 142 G CA 2.146 47.294 45.100 0.080 0.000 0.775 142 G HN 0.266 8.595 8.290 0.064 0.000 0.543 143 V N 1.340 121.315 119.914 0.101 0.000 2.332 143 V HA -0.382 nan 4.120 nan 0.000 0.248 143 V C 2.272 178.498 176.094 0.219 0.000 1.055 143 V CA 2.511 64.906 62.300 0.158 0.000 1.038 143 V CB -0.811 31.006 31.823 -0.009 0.000 0.651 143 V HN -0.050 8.173 8.190 0.056 0.000 0.450 144 E N -0.175 120.108 120.200 0.139 0.000 2.110 144 E HA -0.429 nan 4.350 nan 0.000 0.193 144 E C 2.146 178.838 176.600 0.154 0.000 0.988 144 E CA 3.192 59.682 56.400 0.149 0.000 0.804 144 E CB -0.686 29.080 29.700 0.111 0.000 0.745 144 E HN -0.455 7.958 8.360 0.099 0.007 0.458 145 A N -0.584 122.303 122.820 0.112 0.000 1.898 145 A HA -0.143 nan 4.320 nan 0.000 0.216 145 A C 2.189 179.780 177.584 0.011 0.000 1.181 145 A CA 2.736 54.804 52.037 0.052 0.000 0.620 145 A CB -0.975 18.033 19.000 0.013 0.000 0.819 145 A HN 0.042 8.150 8.150 0.107 0.106 0.442 146 G N -1.591 107.249 108.800 0.066 0.000 2.421 146 G HA2 -0.385 nan 3.960 nan 0.000 0.216 146 G HA3 -0.385 nan 3.960 nan 0.000 0.216 146 G C 1.522 176.389 174.900 -0.054 0.000 1.171 146 G CA 2.127 47.160 45.100 -0.111 0.000 0.775 146 G HN -0.117 8.187 8.290 0.160 0.082 0.543 147 E N 1.296 121.664 120.200 0.280 0.000 2.085 147 E HA -0.364 nan 4.350 nan 0.000 0.194 147 E C 2.708 179.357 176.600 0.081 0.000 0.994 147 E CA 3.530 60.092 56.400 0.269 0.000 0.801 147 E CB -0.369 29.500 29.700 0.283 0.000 0.743 147 E HN 0.334 8.812 8.360 0.375 0.107 0.453 148 T N 1.882 116.455 114.554 0.030 0.000 2.746 148 T HA -0.232 nan 4.350 nan 0.000 0.267 148 T C 1.806 176.409 174.700 -0.161 0.000 1.039 148 T CA 4.532 66.546 62.100 -0.144 0.000 1.142 148 T CB -0.617 68.245 68.868 -0.009 0.000 0.866 148 T HN -0.084 8.210 8.240 0.101 0.006 0.444 149 A N 1.104 123.837 122.820 -0.145 0.000 1.902 149 A HA -0.235 nan 4.320 nan 0.000 0.217 149 A C 1.579 179.066 177.584 -0.162 0.000 1.181 149 A CA 3.368 55.288 52.037 -0.194 0.000 0.623 149 A CB -0.869 17.969 19.000 -0.270 0.000 0.818 149 A HN 0.001 7.991 8.150 -0.124 0.086 0.443 150 C N -1.729 117.499 119.300 -0.121 0.000 2.425 150 C HA -0.360 nan 4.460 nan 0.000 0.277 150 C C 2.390 177.403 174.990 0.038 0.000 1.280 150 C CA 4.317 63.330 59.018 -0.009 0.000 1.744 150 C CB -1.870 25.964 27.740 0.157 0.000 1.989 150 C HN 0.088 8.237 8.230 -0.135 0.000 0.491 151 K N -0.152 120.246 120.400 -0.003 0.000 2.103 151 K HA -0.261 nan 4.320 nan 0.000 0.204 151 K C 2.361 178.953 176.600 -0.013 0.000 1.052 151 K CA 3.264 59.546 56.287 -0.009 0.000 0.945 151 K CB -0.327 32.102 32.500 -0.117 0.000 0.722 151 K HN -0.166 7.977 8.250 -0.034 0.087 0.443 152 L N -0.431 120.754 121.223 -0.065 0.000 2.027 152 L HA -0.279 nan 4.340 nan 0.000 0.206 152 L C 1.983 178.872 176.870 0.033 0.000 1.074 152 L CA 2.229 57.050 54.840 -0.031 0.000 0.745 152 L CB -1.414 40.588 42.059 -0.096 0.000 0.898 152 L HN 0.160 8.142 8.230 -0.111 0.181 0.433 153 A N -1.216 121.593 122.820 -0.017 0.000 1.883 153 A HA -0.418 nan 4.320 nan 0.000 0.217 153 A C 2.362 180.003 177.584 0.095 0.000 1.186 153 A CA 3.438 55.488 52.037 0.022 0.000 0.624 153 A CB -0.794 18.172 19.000 -0.056 0.000 0.822 153 A HN 0.582 8.584 8.150 -0.067 0.108 0.444 154 R N -1.941 118.581 120.500 0.038 0.000 2.070 154 R HA -0.340 nan 4.340 nan 0.000 0.233 154 R C 2.246 178.495 176.300 -0.085 0.000 1.137 154 R CA 3.418 59.480 56.100 -0.063 0.000 0.945 154 R CB -0.114 30.249 30.300 0.106 0.000 0.845 154 R HN -0.124 8.174 8.270 0.047 0.000 0.430 155 K N -0.154 120.321 120.400 0.125 0.000 2.063 155 K HA -0.337 nan 4.320 nan 0.000 0.208 155 K C 2.022 178.721 176.600 0.164 0.000 1.048 155 K CA 3.160 59.568 56.287 0.201 0.000 0.928 155 K CB -0.424 32.175 32.500 0.165 0.000 0.713 155 K HN -0.133 8.189 8.250 0.121 0.000 0.442 156 W N -0.848 120.434 121.300 -0.030 0.000 2.381 156 W HA -0.283 nan 4.660 nan 0.000 0.301 156 W C 1.845 178.324 176.519 -0.067 0.000 1.205 156 W CA 3.826 61.151 57.345 -0.034 0.000 1.285 156 W CB 0.084 29.517 29.460 -0.045 0.000 1.133 156 W HN 0.349 8.694 8.180 0.288 0.007 0.521 157 G N -2.057 106.713 108.800 -0.051 0.000 2.440 157 G HA2 -0.469 nan 3.960 nan 0.000 0.218 157 G HA3 -0.469 nan 3.960 nan 0.000 0.218 157 G C 1.047 175.720 174.900 -0.377 0.000 1.154 157 G CA 2.481 47.383 45.100 -0.329 0.000 0.767 157 G HN 0.276 8.463 8.290 0.134 0.183 0.552 158 Y N 0.994 121.243 120.300 -0.085 0.000 2.231 158 Y HA -0.133 nan 4.550 nan 0.000 0.294 158 Y C 2.828 178.644 175.900 -0.140 0.000 1.120 158 Y CA 2.198 60.239 58.100 -0.098 0.000 1.141 158 Y CB -0.337 38.099 38.460 -0.040 0.000 1.022 158 Y HN -0.187 7.883 8.280 -0.335 0.009 0.523 159 T N -5.910 108.665 114.554 0.035 0.000 2.942 159 T HA -0.132 nan 4.350 nan 0.000 0.265 159 T C 1.288 175.897 174.700 -0.151 0.000 1.062 159 T CA 2.112 64.194 62.100 -0.031 0.000 1.139 159 T CB 0.154 69.035 68.868 0.022 0.000 0.883 159 T HN 0.007 8.288 8.240 0.068 0.000 0.468 160 V N 1.288 120.985 119.914 -0.361 0.000 2.806 160 V HA 0.065 nan 4.120 nan 0.000 0.239 160 V C 1.490 177.229 176.094 -0.591 0.000 1.113 160 V CA 1.743 63.746 62.300 -0.495 0.000 1.137 160 V CB 0.947 32.346 31.823 -0.707 0.000 0.865 160 V HN 0.082 7.901 8.190 -0.437 0.109 0.482 161 K N -0.391 119.481 120.400 -0.880 0.000 2.155 161 K HA -0.056 nan 4.320 nan 0.000 0.203 161 K C 0.990 177.408 176.600 -0.303 0.000 1.052 161 K CA 1.199 57.100 56.287 -0.643 0.000 0.948 161 K CB 1.155 33.205 32.500 -0.751 0.000 0.728 161 K HN 0.018 7.608 8.250 -1.102 0.000 0.448 162 G N -2.376 106.284 108.800 -0.232 0.000 2.144 162 G HA2 -0.369 nan 3.960 nan 0.000 0.218 162 G HA3 -0.369 nan 3.960 nan 0.000 0.218 162 G C 0.078 174.957 174.900 -0.036 0.000 0.988 162 G CA -0.269 44.768 45.100 -0.104 0.000 0.659 162 G HN -0.458 7.665 8.290 -0.278 0.000 0.522 163 I N 0.528 121.089 120.570 -0.016 0.000 2.752 163 I HA -0.300 nan 4.170 nan 0.000 0.287 163 I C -0.680 175.547 176.117 0.184 0.000 1.188 163 I CA 0.934 62.278 61.300 0.072 0.000 1.427 163 I CB 0.394 38.415 38.000 0.036 0.000 1.365 163 I HN -0.129 8.026 8.210 -0.091 0.000 0.585 164 Q N 6.663 126.523 119.800 0.099 0.000 2.337 164 Q HA -0.086 nan 4.340 nan 0.000 0.270 164 Q C -0.023 175.936 176.000 -0.068 0.000 1.002 164 Q CA 0.072 55.876 55.803 0.002 0.000 0.888 164 Q CB 1.316 30.039 28.738 -0.025 0.000 1.222 164 Q HN 0.367 8.684 8.270 0.077 0.000 0.400 165 K N 7.112 127.259 120.400 -0.421 0.000 2.441 165 K HA -0.281 nan 4.320 nan 0.000 0.273 165 K C -1.130 174.985 176.600 -0.808 0.000 1.090 165 K CA 1.996 57.637 56.287 -1.077 0.000 1.158 165 K CB -0.900 30.887 32.500 -1.189 0.000 0.847 165 K HN 0.537 8.578 8.250 -0.348 0.000 0.483 166 Y N -3.274 116.860 120.300 -0.277 0.000 4.569 166 Y HA -0.361 nan 4.550 nan 0.000 0.237 166 Y C -0.328 175.679 175.900 0.180 0.000 1.090 166 Y CA 0.655 58.806 58.100 0.086 0.000 2.052 166 Y CB -2.994 35.456 38.460 -0.017 0.000 1.621 166 Y HN 0.420 7.957 8.280 -1.239 0.000 0.682 167 K N -3.891 116.716 120.400 0.344 0.000 2.358 167 K HA 0.098 nan 4.320 nan 0.000 0.200 167 K C -0.581 176.154 176.600 0.225 0.000 1.030 167 K CA -0.641 55.783 56.287 0.229 0.000 1.097 167 K CB 0.704 33.290 32.500 0.143 0.000 0.862 167 K HN -0.305 8.144 8.250 0.410 0.047 0.534 168 A N 0.301 123.299 122.820 0.297 0.000 2.440 168 A HA -0.018 nan 4.320 nan 0.000 0.251 168 A C -0.862 176.814 177.584 0.153 0.000 1.089 168 A CA 0.374 52.478 52.037 0.112 0.000 0.779 168 A CB 0.695 19.584 19.000 -0.185 0.000 1.022 168 A HN -0.731 7.666 8.150 0.523 0.067 0.492 169 K N 1.335 121.811 120.400 0.127 0.000 2.385 169 K HA 0.690 nan 4.320 nan 0.000 0.248 169 K C -1.417 175.272 176.600 0.147 0.000 0.955 169 K CA -2.099 54.298 56.287 0.183 0.000 0.816 169 K CB 3.193 35.792 32.500 0.166 0.000 1.250 169 K HN 0.543 8.844 8.250 0.085 0.000 0.434 170 I N 0.925 121.619 120.570 0.206 0.000 2.465 170 I HA 0.660 nan 4.170 nan 0.000 0.291 170 I C -1.312 174.746 176.117 -0.099 0.000 1.014 170 I CA -1.478 59.800 61.300 -0.037 0.000 1.093 170 I CB 2.601 40.498 38.000 -0.172 0.000 1.267 170 I HN 0.587 9.033 8.210 0.394 0.000 0.431 171 V N 5.751 125.568 119.914 -0.162 0.000 2.539 171 V HA 0.660 nan 4.120 nan 0.000 0.292 171 V C -1.319 174.684 176.094 -0.152 0.000 1.045 171 V CA -0.785 61.530 62.300 0.024 0.000 0.945 171 V CB 0.637 32.530 31.823 0.117 0.000 0.993 171 V HN 0.624 8.732 8.190 -0.136 0.000 0.464 172 F N 3.414 123.487 119.950 0.205 0.000 2.603 172 F HA 0.730 nan 4.527 nan 0.000 0.317 172 F C -1.874 174.091 175.800 0.275 0.000 1.066 172 F CA -1.997 56.078 58.000 0.125 0.000 0.941 172 F CB 4.775 43.781 39.000 0.009 0.000 1.291 172 F HN 0.998 9.454 8.300 0.426 0.099 0.472 173 A N -0.734 122.349 122.820 0.438 0.000 2.305 173 A HA 0.690 nan 4.320 nan 0.000 0.322 173 A C -1.446 176.298 177.584 0.265 0.000 1.187 173 A CA -2.169 50.119 52.037 0.419 0.000 0.825 173 A CB 1.221 20.562 19.000 0.568 0.000 1.164 173 A HN 0.614 8.963 8.150 0.331 0.000 0.498 174 A N 2.401 125.351 122.820 0.218 0.000 2.531 174 A HA -0.174 nan 4.320 nan 0.000 0.236 174 A C 0.418 178.052 177.584 0.085 0.000 1.062 174 A CA 1.139 53.257 52.037 0.135 0.000 0.760 174 A CB -0.274 18.791 19.000 0.110 0.000 0.995 174 A HN 0.476 8.769 8.150 0.239 0.000 0.501 175 G N 1.976 110.813 108.800 0.062 0.000 2.175 175 G HA2 -0.365 nan 3.960 nan 0.000 0.244 175 G HA3 -0.365 nan 3.960 nan 0.000 0.244 175 G C -1.120 173.810 174.900 0.050 0.000 0.982 175 G CA -0.166 44.952 45.100 0.031 0.000 0.641 175 G HN 0.247 8.583 8.290 0.077 0.000 0.527 176 N N -0.387 118.363 118.700 0.083 0.000 2.453 176 N HA -0.199 nan 4.740 nan 0.000 0.253 176 N C -1.702 173.955 175.510 0.245 0.000 1.252 176 N CA 0.413 53.546 53.050 0.139 0.000 0.917 176 N CB 0.907 39.517 38.487 0.204 0.000 1.117 176 N HN -0.671 7.697 8.380 0.097 0.070 0.442 177 F N 2.166 122.176 119.950 0.100 0.000 2.653 177 F HA 0.264 nan 4.527 nan 0.000 0.327 177 F C -1.690 174.208 175.800 0.164 0.000 1.195 177 F CA -0.125 57.910 58.000 0.058 0.000 0.993 177 F CB 2.623 41.615 39.000 -0.013 0.000 1.259 177 F HN -0.168 8.532 8.300 0.279 -0.233 0.478 178 W N 4.472 125.404 121.300 -0.615 0.000 2.252 178 W HA 0.304 nan 4.660 nan 0.000 0.338 178 W C -2.408 173.797 176.519 -0.524 0.000 0.914 178 W CA -1.368 55.720 57.345 -0.429 0.000 1.754 178 W CB 0.852 30.192 29.460 -0.200 0.000 1.135 178 W HN 0.263 7.983 8.180 -0.766 0.000 0.531 179 G N -1.630 106.515 108.800 -1.091 0.000 2.357 179 G HA2 -0.257 nan 3.960 nan 0.000 0.289 179 G HA3 -0.257 nan 3.960 nan 0.000 0.289 179 G C -1.946 172.504 174.900 -0.750 0.000 1.302 179 G CA -0.509 44.139 45.100 -0.752 0.000 0.936 179 G HN -0.727 6.404 8.290 -1.931 0.000 0.513 180 R N -2.167 118.069 120.500 -0.441 0.000 2.596 180 R HA 0.278 nan 4.340 nan 0.000 0.369 180 R C -0.744 175.359 176.300 -0.328 0.000 1.042 180 R CA -0.399 55.497 56.100 -0.341 0.000 1.120 180 R CB 1.134 31.307 30.300 -0.212 0.000 1.353 180 R HN 0.201 8.267 8.270 -0.340 0.000 0.564 181 T N -2.700 111.645 114.554 -0.348 0.000 2.828 181 T HA 0.101 nan 4.350 nan 0.000 0.290 181 T C 1.594 176.151 174.700 -0.239 0.000 1.019 181 T CA -1.141 60.809 62.100 -0.250 0.000 1.031 181 T CB 1.370 70.127 68.868 -0.185 0.000 1.001 181 T HN -0.673 7.300 8.240 -0.445 0.000 0.531 182 L N 1.543 122.678 121.223 -0.146 0.000 2.043 182 L HA -0.302 nan 4.340 nan 0.000 0.212 182 L C 1.874 178.732 176.870 -0.020 0.000 1.075 182 L CA 3.029 57.827 54.840 -0.069 0.000 0.752 182 L CB -0.547 41.483 42.059 -0.048 0.000 0.891 182 L HN 0.479 8.632 8.230 -0.128 0.000 0.432 183 S N -1.039 114.649 115.700 -0.020 0.000 2.368 183 S HA -0.379 nan 4.470 nan 0.000 0.225 183 S C 1.660 176.273 174.600 0.021 0.000 1.030 183 S CA 3.487 61.768 58.200 0.136 0.000 0.999 183 S CB -0.467 62.907 63.200 0.289 0.000 0.844 183 S HN 0.169 8.460 8.310 -0.033 -0.000 0.459 184 A N 0.808 123.280 122.820 -0.580 0.000 1.877 184 A HA -0.193 nan 4.320 nan 0.000 0.216 184 A C 2.308 179.449 177.584 -0.738 0.000 1.186 184 A CA 2.709 53.910 52.037 -1.393 0.000 0.620 184 A CB -0.530 17.438 19.000 -1.720 0.000 0.822 184 A HN -0.656 7.111 8.150 -0.502 0.082 0.443 185 I N -6.126 114.214 120.570 -0.384 0.000 2.830 185 I HA -0.317 nan 4.170 nan 0.000 0.263 185 I C 1.946 178.026 176.117 -0.062 0.000 1.230 185 I CA 2.926 64.141 61.300 -0.142 0.000 1.480 185 I CB -0.541 37.472 38.000 0.022 0.000 1.095 185 I HN 0.137 8.135 8.210 -0.353 0.000 0.455 186 S N 2.425 118.125 115.700 0.001 0.000 2.423 186 S HA -0.169 nan 4.470 nan 0.000 0.231 186 S C 0.841 175.416 174.600 -0.041 0.000 1.014 186 S CA 3.263 61.478 58.200 0.026 0.000 0.965 186 S CB -0.266 63.059 63.200 0.208 0.000 0.785 186 S HN -0.047 8.110 8.310 0.005 0.156 0.495 187 S N -1.910 113.717 115.700 -0.122 0.000 2.575 187 S HA 0.050 nan 4.470 nan 0.000 0.215 187 S C -0.258 174.214 174.600 -0.213 0.000 0.966 187 S CA 0.099 58.090 58.200 -0.349 0.000 0.911 187 S CB 0.570 63.039 63.200 -1.219 0.000 0.780 187 S HN -0.616 7.471 8.310 -0.168 0.123 0.514 188 S N 1.644 117.252 115.700 -0.153 0.000 2.565 188 S HA -0.024 nan 4.470 nan 0.000 0.276 188 S C 0.867 175.488 174.600 0.035 0.000 1.326 188 S CA 0.069 58.266 58.200 -0.005 0.000 1.045 188 S CB 1.022 64.278 63.200 0.094 0.000 0.918 188 S HN -0.618 7.388 8.310 -0.177 0.199 0.505 189 T N -1.107 113.513 114.554 0.110 0.000 3.092 189 T HA 0.222 nan 4.350 nan 0.000 0.258 189 T C -0.306 174.541 174.700 0.245 0.000 1.031 189 T CA -1.249 60.935 62.100 0.140 0.000 0.925 189 T CB -0.114 68.797 68.868 0.073 0.000 1.036 189 T HN 0.149 8.454 8.240 0.109 0.000 0.544 190 D N 3.222 123.765 120.400 0.237 0.000 2.359 190 D HA 0.434 nan 4.640 nan 0.000 0.230 190 D C -0.687 175.534 176.300 -0.132 0.000 1.118 190 D CA -3.265 50.790 54.000 0.092 0.000 0.844 190 D CB 1.452 42.311 40.800 0.099 0.000 1.059 190 D HN -0.474 7.966 8.370 0.246 0.077 0.493 191 P HA -0.224 nan 4.420 nan 0.000 0.217 191 P C 0.970 177.934 177.300 -0.559 0.000 1.148 191 P CA 2.111 64.705 63.100 -0.843 0.000 0.828 191 P CB 0.260 31.723 31.700 -0.396 0.000 0.783 192 T N -1.354 113.048 114.554 -0.253 0.000 2.881 192 T HA -0.184 nan 4.350 nan 0.000 0.270 192 T C 1.428 176.120 174.700 -0.014 0.000 1.068 192 T CA 3.242 65.269 62.100 -0.122 0.000 1.131 192 T CB -0.531 68.297 68.868 -0.067 0.000 0.871 192 T HN -0.532 7.780 8.240 -0.190 -0.186 0.479 193 S N 1.581 117.281 115.700 -0.001 0.000 2.421 193 S HA -0.072 nan 4.470 nan 0.000 0.224 193 S C 1.102 175.893 174.600 0.318 0.000 1.035 193 S CA 2.230 60.520 58.200 0.150 0.000 0.953 193 S CB 0.984 64.282 63.200 0.163 0.000 0.810 193 S HN -0.158 7.974 8.310 -0.074 0.134 0.497 194 Y N -2.406 118.024 120.300 0.217 0.000 2.507 194 Y HA 0.212 nan 4.550 nan 0.000 0.263 194 Y C -1.092 175.028 175.900 0.367 0.000 1.093 194 Y CA -2.444 55.850 58.100 0.324 0.000 1.285 194 Y CB 0.583 38.974 38.460 -0.115 0.000 1.115 194 Y HN -0.876 7.259 8.280 -0.243 0.000 0.533 195 D N 2.978 123.260 120.400 -0.197 0.000 2.487 195 D HA -0.216 nan 4.640 nan 0.000 0.243 195 D C 0.935 177.044 176.300 -0.319 0.000 1.154 195 D CA 1.980 55.894 54.000 -0.144 0.000 0.876 195 D CB -0.095 40.523 40.800 -0.303 0.000 1.161 195 D HN -0.202 7.715 8.370 -0.577 0.107 0.478 196 G N 5.317 113.997 108.800 -0.199 0.000 2.176 196 G HA2 -0.371 nan 3.960 nan 0.000 0.253 196 G HA3 -0.371 nan 3.960 nan 0.000 0.253 196 G C -0.507 174.113 174.900 -0.468 0.000 0.979 196 G CA 0.193 45.054 45.100 -0.399 0.000 0.641 196 G HN 0.367 8.670 8.290 0.022 0.000 0.530 197 F N 3.028 123.027 119.950 0.083 0.000 2.578 197 F HA 0.065 nan 4.527 nan 0.000 0.314 197 F C 0.753 176.395 175.800 -0.263 0.000 1.225 197 F CA -2.217 55.776 58.000 -0.012 0.000 1.215 197 F CB -1.965 37.092 39.000 0.095 0.000 1.448 197 F HN -0.361 7.955 8.300 0.122 0.057 0.548 198 G N 2.288 110.996 108.800 -0.154 0.000 2.681 198 G HA2 -0.372 nan 3.960 nan 0.000 0.320 198 G HA3 -0.372 nan 3.960 nan 0.000 0.320 198 G C -2.436 172.060 174.900 -0.673 0.000 1.339 198 G CA -0.840 44.082 45.100 -0.297 0.000 0.916 198 G HN -0.614 7.560 8.290 -0.085 0.064 0.559 199 P HA -0.034 nan 4.420 nan 0.000 0.266 199 P C -1.476 175.473 177.300 -0.585 0.000 1.195 199 P CA -0.030 62.790 63.100 -0.467 0.000 0.768 199 P CB 0.582 32.159 31.700 -0.204 0.000 0.838 200 F N -0.651 119.281 119.950 -0.029 0.000 2.408 200 F HA 0.172 nan 4.527 nan 0.000 0.325 200 F C 0.231 175.965 175.800 -0.110 0.000 1.082 200 F CA -1.567 56.399 58.000 -0.057 0.000 1.032 200 F CB 0.948 39.911 39.000 -0.062 0.000 1.259 200 F HN -0.115 8.105 8.300 -0.134 0.000 0.503 201 M N 3.514 123.129 119.600 0.024 0.000 2.268 201 M HA 0.178 nan 4.480 nan 0.000 0.349 201 M C -2.058 174.060 176.300 -0.305 0.000 1.485 201 M CA -2.692 52.472 55.300 -0.227 0.000 1.094 201 M CB -0.032 32.293 32.600 -0.457 0.000 1.843 201 M HN 0.249 8.612 8.290 0.123 0.000 0.460 202 P HA 0.089 nan 4.420 nan 0.000 0.276 202 P C 0.070 177.278 177.300 -0.153 0.000 1.252 202 P CA -0.184 62.847 63.100 -0.115 0.000 0.802 202 P CB 0.508 32.183 31.700 -0.041 0.000 1.035 203 G N -1.140 107.680 108.800 0.033 0.000 2.176 203 G HA2 -0.321 nan 3.960 nan 0.000 0.253 203 G HA3 -0.321 nan 3.960 nan 0.000 0.253 203 G C -0.960 174.225 174.900 0.475 0.000 0.979 203 G CA 0.201 45.409 45.100 0.180 0.000 0.641 203 G HN 0.542 8.869 8.290 0.062 0.000 0.530 204 F N 0.090 120.162 119.950 0.204 0.000 2.332 204 F HA 0.423 nan 4.527 nan 0.000 0.368 204 F C -0.943 175.005 175.800 0.246 0.000 1.110 204 F CA -3.187 54.999 58.000 0.309 0.000 1.087 204 F CB -0.243 38.890 39.000 0.220 0.000 1.235 204 F HN -0.600 7.812 8.300 0.270 0.050 0.470 205 D N 4.792 125.454 120.400 0.436 0.000 2.168 205 D HA 0.313 nan 4.640 nan 0.000 0.246 205 D C -1.529 174.951 176.300 0.300 0.000 1.050 205 D CA -0.674 53.490 54.000 0.273 0.000 0.857 205 D CB 2.476 43.381 40.800 0.175 0.000 1.169 205 D HN 0.578 9.220 8.370 0.453 0.000 0.453 206 I N 1.543 122.241 120.570 0.212 0.000 2.474 206 I HA 0.663 nan 4.170 nan 0.000 0.294 206 I C -0.644 175.563 176.117 0.151 0.000 1.005 206 I CA -0.934 60.493 61.300 0.211 0.000 1.113 206 I CB 2.500 40.588 38.000 0.148 0.000 1.289 206 I HN -0.009 8.295 8.210 0.158 0.000 0.436 207 I N 1.078 121.753 120.570 0.176 0.000 3.042 207 I HA 0.717 nan 4.170 nan 0.000 0.310 207 I C -2.788 173.421 176.117 0.154 0.000 1.117 207 I CA -3.683 57.688 61.300 0.119 0.000 1.003 207 I CB 2.171 40.207 38.000 0.060 0.000 1.228 207 I HN 0.734 9.094 8.210 0.249 0.000 0.443 208 P HA -0.036 nan 4.420 nan 0.000 0.269 208 P C -1.902 175.509 177.300 0.185 0.000 1.215 208 P CA -0.172 63.000 63.100 0.121 0.000 0.780 208 P CB 0.302 32.036 31.700 0.057 0.000 0.898 209 Y N 2.957 123.284 120.300 0.045 0.000 2.314 209 Y HA -0.229 nan 4.550 nan 0.000 0.334 209 Y C 0.177 175.977 175.900 -0.168 0.000 1.266 209 Y CA -0.001 58.112 58.100 0.020 0.000 1.391 209 Y CB 0.831 39.300 38.460 0.014 0.000 1.306 209 Y HN -0.118 8.322 8.280 0.265 0.000 0.558 210 N N 2.463 120.407 118.700 -1.259 0.000 2.738 210 N HA -0.370 nan 4.740 nan 0.000 0.249 210 N C -1.946 173.208 175.510 -0.595 0.000 1.047 210 N CA 0.852 53.008 53.050 -1.490 0.000 0.707 210 N CB -0.538 37.367 38.487 -0.969 0.000 0.937 210 N HN 0.424 7.866 8.380 -1.563 0.000 0.545 211 D N -1.324 118.930 120.400 -0.244 0.000 2.346 211 D HA 0.130 nan 4.640 nan 0.000 0.255 211 D C -0.027 176.315 176.300 0.069 0.000 1.276 211 D CA -1.049 52.926 54.000 -0.042 0.000 0.941 211 D CB 1.198 41.979 40.800 -0.031 0.000 1.199 211 D HN -0.483 7.806 8.370 -0.134 0.000 0.537 212 L N 3.702 124.980 121.223 0.091 0.000 2.046 212 L HA -0.002 nan 4.340 nan 0.000 0.208 212 L C -0.416 176.434 176.870 -0.033 0.000 1.077 212 L CA 3.735 58.594 54.840 0.033 0.000 0.747 212 L CB -2.802 39.274 42.059 0.028 0.000 0.896 212 L HN 0.503 8.782 8.230 0.081 0.000 0.432 213 P HA -0.195 nan 4.420 nan 0.000 0.216 213 P C 1.111 178.378 177.300 -0.055 0.000 1.150 213 P CA 3.276 66.355 63.100 -0.036 0.000 0.837 213 P CB -0.762 30.924 31.700 -0.025 0.000 0.786 214 A N -2.732 120.057 122.820 -0.052 0.000 1.930 214 A HA -0.176 nan 4.320 nan 0.000 0.217 214 A C 2.149 179.661 177.584 -0.122 0.000 1.175 214 A CA 2.999 54.998 52.037 -0.063 0.000 0.627 214 A CB -0.698 18.282 19.000 -0.033 0.000 0.815 214 A HN -0.352 8.059 8.150 -0.037 -0.283 0.443 215 L N -0.923 120.197 121.223 -0.172 0.000 1.994 215 L HA -0.428 nan 4.340 nan 0.000 0.208 215 L C 1.572 178.280 176.870 -0.271 0.000 1.071 215 L CA 3.211 57.854 54.840 -0.328 0.000 0.745 215 L CB -0.265 41.536 42.059 -0.431 0.000 0.892 215 L HN -0.291 7.792 8.230 -0.123 0.073 0.431 216 E N -0.778 119.311 120.200 -0.186 0.000 2.085 216 E HA -0.386 nan 4.350 nan 0.000 0.194 216 E C 1.878 178.366 176.600 -0.187 0.000 0.994 216 E CA 3.151 59.457 56.400 -0.156 0.000 0.801 216 E CB -0.259 29.404 29.700 -0.062 0.000 0.743 216 E HN -0.152 8.118 8.360 -0.151 0.000 0.453 217 R N -1.377 119.042 120.500 -0.136 0.000 2.081 217 R HA -0.224 nan 4.340 nan 0.000 0.235 217 R C 2.309 178.527 176.300 -0.135 0.000 1.131 217 R CA 2.604 58.637 56.100 -0.112 0.000 0.960 217 R CB 0.220 30.475 30.300 -0.074 0.000 0.856 217 R HN -0.320 7.875 8.270 -0.116 0.005 0.436 218 A N -0.272 122.456 122.820 -0.153 0.000 1.930 218 A HA -0.143 nan 4.320 nan 0.000 0.217 218 A C 2.180 179.655 177.584 -0.182 0.000 1.175 218 A CA 2.669 54.621 52.037 -0.142 0.000 0.627 218 A CB -0.503 18.409 19.000 -0.147 0.000 0.815 218 A HN -0.125 7.851 8.150 -0.160 0.078 0.443 219 L N -3.984 117.067 121.223 -0.286 0.000 2.650 219 L HA -0.199 nan 4.340 nan 0.000 0.235 219 L C 0.504 177.108 176.870 -0.444 0.000 1.149 219 L CA 0.639 55.252 54.840 -0.377 0.000 0.887 219 L CB -1.326 40.424 42.059 -0.515 0.000 1.021 219 L HN -0.055 7.903 8.230 -0.305 0.089 0.441 220 Q N -3.328 116.297 119.800 -0.291 0.000 2.311 220 Q HA -0.091 nan 4.340 nan 0.000 0.203 220 Q C 0.973 176.917 176.000 -0.093 0.000 0.954 220 Q CA 0.294 55.986 55.803 -0.185 0.000 0.885 220 Q CB 0.155 28.824 28.738 -0.115 0.000 0.963 220 Q HN -0.793 7.241 8.270 -0.236 0.094 0.471 221 D N 1.704 122.056 120.400 -0.081 0.000 2.336 221 D HA 0.270 nan 4.640 nan 0.000 0.249 221 D C -0.200 176.090 176.300 -0.016 0.000 1.213 221 D CA -2.771 51.211 54.000 -0.031 0.000 0.870 221 D CB 1.635 42.426 40.800 -0.016 0.000 1.076 221 D HN -0.941 7.329 8.370 -0.106 0.037 0.483 222 P HA -0.130 nan 4.420 nan 0.000 0.228 222 P C -0.087 177.226 177.300 0.022 0.000 1.151 222 P CA 1.246 64.357 63.100 0.018 0.000 0.770 222 P CB 0.161 31.871 31.700 0.017 0.000 0.786 223 N N -1.922 116.794 118.700 0.026 0.000 2.461 223 N HA 0.011 nan 4.740 nan 0.000 0.188 223 N C -0.480 175.056 175.510 0.043 0.000 1.134 223 N CA 0.232 53.305 53.050 0.039 0.000 0.878 223 N CB 0.545 39.066 38.487 0.058 0.000 0.972 223 N HN -0.407 8.227 8.380 0.022 -0.242 0.456 224 V N 0.691 120.628 119.914 0.038 0.000 2.470 224 V HA -0.010 nan 4.120 nan 0.000 0.276 224 V C -0.822 175.316 176.094 0.075 0.000 1.040 224 V CA 0.947 63.273 62.300 0.044 0.000 1.008 224 V CB -0.878 30.951 31.823 0.011 0.000 0.990 224 V HN -0.375 7.764 8.190 0.026 0.066 0.477 225 A N 7.474 130.342 122.820 0.080 0.000 1.997 225 A HA 0.349 nan 4.320 nan 0.000 0.212 225 A C -1.654 176.004 177.584 0.123 0.000 1.178 225 A CA 1.646 53.781 52.037 0.163 0.000 0.698 225 A CB 1.673 20.736 19.000 0.105 0.000 0.842 225 A HN 1.074 9.259 8.150 0.059 0.000 0.458 226 A N -4.415 118.418 122.820 0.021 0.000 2.599 226 A HA 0.815 nan 4.320 nan 0.000 0.290 226 A C -3.147 174.418 177.584 -0.032 0.000 1.101 226 A CA -0.244 51.768 52.037 -0.041 0.000 0.674 226 A CB 3.092 22.011 19.000 -0.134 0.000 1.277 226 A HN -0.774 7.384 8.150 0.013 0.000 0.419 227 F N 0.257 120.071 119.950 -0.226 0.000 2.539 227 F HA 0.762 nan 4.527 nan 0.000 0.328 227 F C -2.890 172.756 175.800 -0.257 0.000 1.148 227 F CA -2.303 55.535 58.000 -0.270 0.000 0.940 227 F CB 3.627 42.507 39.000 -0.199 0.000 1.194 227 F HN 0.487 8.805 8.300 0.030 0.000 0.438 228 M N 9.311 128.404 119.600 -0.845 0.000 2.180 228 M HA 0.782 nan 4.480 nan 0.000 0.350 228 M C -2.469 173.336 176.300 -0.825 0.000 1.125 228 M CA -0.888 53.954 55.300 -0.763 0.000 1.031 228 M CB 1.947 34.070 32.600 -0.796 0.000 1.623 228 M HN 0.406 8.157 8.290 -0.899 0.000 0.451 229 V N 1.254 120.840 119.914 -0.547 0.000 3.049 229 V HA 0.541 nan 4.120 nan 0.000 0.309 229 V C -1.838 174.235 176.094 -0.035 0.000 1.148 229 V CA -2.584 59.542 62.300 -0.290 0.000 0.990 229 V CB 2.885 34.579 31.823 -0.213 0.000 1.039 229 V HN 0.936 8.906 8.190 -0.366 0.000 0.430 230 E N 2.812 123.049 120.200 0.062 0.000 2.174 230 E HA 0.309 nan 4.350 nan 0.000 0.282 230 E C -2.022 174.715 176.600 0.228 0.000 0.992 230 E CA -2.615 53.836 56.400 0.085 0.000 0.803 230 E CB 0.422 30.141 29.700 0.032 0.000 1.090 230 E HN 0.251 8.658 8.360 0.078 0.000 0.396 231 P HA -0.178 nan 4.420 nan 0.000 0.218 231 P C -1.053 176.435 177.300 0.314 0.000 1.148 231 P CA 1.252 64.521 63.100 0.282 0.000 0.822 231 P CB 0.411 32.237 31.700 0.211 0.000 0.784 232 I N -4.451 116.255 120.570 0.227 0.000 2.571 232 I HA 0.087 nan 4.170 nan 0.000 0.289 232 I C -1.974 174.190 176.117 0.078 0.000 1.115 232 I CA -1.552 59.859 61.300 0.185 0.000 1.045 232 I CB 3.310 41.387 38.000 0.129 0.000 1.238 232 I HN -0.742 7.548 8.210 0.172 0.024 0.424 233 Q N 6.496 126.277 119.800 -0.031 0.000 2.323 233 Q HA 0.051 nan 4.340 nan 0.000 0.257 233 Q C 0.797 176.783 176.000 -0.022 0.000 1.022 233 Q CA -0.256 55.478 55.803 -0.115 0.000 0.919 233 Q CB 0.101 28.645 28.738 -0.323 0.000 1.220 233 Q HN 0.106 8.373 8.270 -0.004 0.000 0.427 234 G N 5.656 114.465 108.800 0.015 0.000 2.556 234 G HA2 -0.339 nan 3.960 nan 0.000 0.215 234 G HA3 -0.339 nan 3.960 nan 0.000 0.215 234 G C 0.940 175.822 174.900 -0.030 0.000 1.258 234 G CA 1.961 47.071 45.100 0.016 0.000 0.811 234 G HN 0.062 8.514 8.290 0.033 -0.142 0.557 235 E N 0.985 121.144 120.200 -0.069 0.000 2.333 235 E HA -0.269 nan 4.350 nan 0.000 0.198 235 E C 1.120 177.664 176.600 -0.092 0.000 1.007 235 E CA 2.002 58.277 56.400 -0.210 0.000 0.845 235 E CB -1.180 28.233 29.700 -0.477 0.000 0.766 235 E HN 0.200 8.552 8.360 -0.014 0.000 0.507 236 A N -3.202 119.645 122.820 0.045 0.000 2.119 236 A HA -0.045 nan 4.320 nan 0.000 0.217 236 A C 0.400 178.095 177.584 0.185 0.000 1.153 236 A CA 0.592 52.727 52.037 0.164 0.000 0.692 236 A CB 0.309 19.318 19.000 0.015 0.000 0.799 236 A HN -0.058 8.056 8.150 0.009 0.042 0.458 237 G N -5.150 103.693 108.800 0.072 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 -1.332 173.577 174.900 0.016 0.000 1.054 237 G CA -0.515 44.613 45.100 0.048 0.000 0.728 237 G HN -0.335 7.797 8.290 0.015 0.167 0.483 238 V N -2.132 117.788 119.914 0.010 0.000 5.949 238 V HA -0.482 nan 4.120 nan 0.000 0.287 238 V C 0.287 176.403 176.094 0.037 0.000 0.603 238 V CA 1.066 63.380 62.300 0.022 0.000 0.608 238 V CB -2.605 29.229 31.823 0.018 0.000 0.259 238 V HN -0.067 8.010 8.190 0.003 0.115 0.742 239 V N -1.852 118.088 119.914 0.044 0.000 2.389 239 V HA 0.409 nan 4.120 nan 0.000 0.264 239 V C -0.484 175.710 176.094 0.168 0.000 1.049 239 V CA -1.689 60.664 62.300 0.088 0.000 0.932 239 V CB -0.046 31.831 31.823 0.090 0.000 1.011 239 V HN -0.386 7.816 8.190 0.019 0.000 0.475 240 V N 8.346 128.332 119.914 0.121 0.000 2.461 240 V HA 0.415 nan 4.120 nan 0.000 0.275 240 V C -1.045 175.098 176.094 0.083 0.000 1.047 240 V CA -2.840 59.528 62.300 0.113 0.000 0.955 240 V CB -0.385 31.462 31.823 0.040 0.000 0.988 240 V HN 0.426 8.662 8.190 0.078 0.000 0.471 241 P HA 0.244 nan 4.420 nan 0.000 0.274 241 P C -1.178 176.071 177.300 -0.085 0.000 1.246 241 P CA -0.927 62.064 63.100 -0.181 0.000 0.795 241 P CB 1.136 32.636 31.700 -0.333 0.000 1.006 242 D N -0.249 120.075 120.400 -0.127 0.000 2.399 242 D HA 0.151 nan 4.640 nan 0.000 0.241 242 D C -0.374 175.940 176.300 0.023 0.000 1.133 242 D CA -1.064 52.910 54.000 -0.044 0.000 0.890 242 D CB -0.604 40.164 40.800 -0.053 0.000 1.201 242 D HN -0.157 8.416 8.370 -0.253 -0.354 0.432 243 P HA -0.311 nan 4.420 nan 0.000 0.265 243 P C -0.126 177.209 177.300 0.059 0.000 1.193 243 P CA 0.421 63.546 63.100 0.042 0.000 0.765 243 P CB -0.268 31.446 31.700 0.023 0.000 0.823 244 G N 3.223 112.069 108.800 0.077 0.000 2.232 244 G HA2 -0.422 nan 3.960 nan 0.000 0.226 244 G HA3 -0.422 nan 3.960 nan 0.000 0.226 244 G C 0.623 175.572 174.900 0.082 0.000 0.996 244 G CA -0.084 45.055 45.100 0.065 0.000 0.626 244 G HN 0.229 8.951 8.290 0.085 -0.380 0.509 245 Y N 3.236 123.518 120.300 -0.029 0.000 2.097 245 Y HA -0.351 nan 4.550 nan 0.000 0.282 245 Y C 0.484 176.362 175.900 -0.036 0.000 1.152 245 Y CA 4.051 62.116 58.100 -0.058 0.000 1.136 245 Y CB 0.101 38.498 38.460 -0.104 0.000 0.975 245 Y HN -0.226 8.098 8.280 0.202 0.077 0.498 246 L N -3.316 117.858 121.223 -0.080 0.000 2.083 246 L HA -0.469 nan 4.340 nan 0.000 0.209 246 L C 2.295 179.110 176.870 -0.092 0.000 1.083 246 L CA 2.644 57.416 54.840 -0.114 0.000 0.752 246 L CB -0.538 41.599 42.059 0.129 0.000 0.899 246 L HN -0.636 7.807 8.230 0.119 -0.142 0.433 247 M N -1.148 118.433 119.600 -0.032 0.000 2.132 247 M HA -0.347 nan 4.480 nan 0.000 0.263 247 M C 2.343 178.593 176.300 -0.084 0.000 1.065 247 M CA 4.100 59.389 55.300 -0.019 0.000 1.122 247 M CB -0.188 32.418 32.600 0.009 0.000 1.365 247 M HN -0.483 7.995 8.290 0.002 -0.187 0.411 248 G N -0.343 108.383 108.800 -0.123 0.000 2.418 248 G HA2 -0.339 nan 3.960 nan 0.000 0.217 248 G HA3 -0.339 nan 3.960 nan 0.000 0.217 248 G C 0.997 175.751 174.900 -0.243 0.000 1.158 248 G CA 2.335 47.348 45.100 -0.144 0.000 0.771 248 G HN 0.112 8.259 8.290 -0.105 0.081 0.545 249 V N 3.772 123.430 119.914 -0.427 0.000 2.332 249 V HA -0.442 nan 4.120 nan 0.000 0.248 249 V C 2.019 177.813 176.094 -0.501 0.000 1.055 249 V CA 3.874 65.834 62.300 -0.567 0.000 1.038 249 V CB -0.850 30.448 31.823 -0.876 0.000 0.651 249 V HN 0.313 8.204 8.190 -0.497 0.000 0.450 250 R N -0.970 119.304 120.500 -0.376 0.000 2.073 250 R HA -0.334 nan 4.340 nan 0.000 0.234 250 R C 1.524 177.784 176.300 -0.066 0.000 1.134 250 R CA 2.516 58.556 56.100 -0.100 0.000 0.952 250 R CB -0.956 29.416 30.300 0.120 0.000 0.850 250 R HN -0.086 7.982 8.270 -0.335 0.000 0.433 251 E N -0.159 119.992 120.200 -0.081 0.000 2.051 251 E HA -0.290 nan 4.350 nan 0.000 0.192 251 E C 2.506 179.060 176.600 -0.076 0.000 0.991 251 E CA 3.088 59.449 56.400 -0.064 0.000 0.799 251 E CB -0.190 29.475 29.700 -0.059 0.000 0.748 251 E HN -0.310 7.990 8.360 -0.099 0.000 0.449 252 L N -0.775 120.394 121.223 -0.089 0.000 2.017 252 L HA -0.318 nan 4.340 nan 0.000 0.208 252 L C 2.455 179.344 176.870 0.031 0.000 1.073 252 L CA 3.001 57.827 54.840 -0.025 0.000 0.745 252 L CB -0.607 41.407 42.059 -0.075 0.000 0.894 252 L HN 0.195 8.350 8.230 -0.126 0.000 0.432 253 C N -1.518 117.754 119.300 -0.047 0.000 2.432 253 C HA -0.405 nan 4.460 nan 0.000 0.277 253 C C 2.309 177.315 174.990 0.027 0.000 1.249 253 C CA 4.677 63.696 59.018 0.002 0.000 1.725 253 C CB -2.001 25.730 27.740 -0.016 0.000 2.028 253 C HN 0.357 8.511 8.230 -0.127 0.000 0.477 254 T N 2.266 116.819 114.554 -0.002 0.000 2.708 254 T HA -0.339 nan 4.350 nan 0.000 0.266 254 T C 2.225 176.900 174.700 -0.042 0.000 1.037 254 T CA 4.633 66.730 62.100 -0.005 0.000 1.146 254 T CB -0.529 68.332 68.868 -0.011 0.000 0.865 254 T HN 0.071 8.302 8.240 -0.015 0.000 0.435 255 R N 1.336 121.765 120.500 -0.119 0.000 2.127 255 R HA -0.302 nan 4.340 nan 0.000 0.238 255 R C 1.578 177.658 176.300 -0.367 0.000 1.134 255 R CA 2.647 58.589 56.100 -0.264 0.000 0.975 255 R CB 0.025 30.093 30.300 -0.387 0.000 0.865 255 R HN -0.144 8.063 8.270 -0.106 0.000 0.447 256 H N -4.244 114.824 119.070 -0.004 0.000 2.542 256 H HA 0.268 nan 4.556 nan 0.000 0.283 256 H C -1.971 173.386 175.328 0.049 0.000 1.059 256 H CA -0.917 55.135 56.048 0.008 0.000 1.162 256 H CB -0.459 29.294 29.762 -0.016 0.000 1.539 256 H HN -0.689 7.429 8.280 -0.045 0.134 0.543 257 Q N -1.632 118.250 119.800 0.136 0.000 2.452 257 Q HA -0.451 nan 4.340 nan 0.000 0.318 257 Q C -1.824 174.349 176.000 0.290 0.000 1.386 257 Q CA 0.767 56.696 55.803 0.209 0.000 0.872 257 Q CB -1.422 27.436 28.738 0.199 0.000 1.151 257 Q HN -0.533 7.609 8.270 0.071 0.170 0.417 258 V N -1.544 118.473 119.914 0.172 0.000 2.604 258 V HA 0.507 nan 4.120 nan 0.000 0.305 258 V C -0.771 175.314 176.094 -0.015 0.000 1.043 258 V CA -1.483 60.889 62.300 0.120 0.000 0.888 258 V CB 2.304 34.180 31.823 0.088 0.000 0.995 258 V HN -0.018 8.143 8.190 0.125 0.105 0.429 259 L N 3.835 124.969 121.223 -0.147 0.000 2.380 259 L HA 0.199 nan 4.340 nan 0.000 0.273 259 L C -0.837 176.021 176.870 -0.020 0.000 1.138 259 L CA -0.209 54.488 54.840 -0.240 0.000 0.832 259 L CB 0.672 42.461 42.059 -0.450 0.000 1.124 259 L HN 0.446 8.510 8.230 -0.108 0.101 0.454 260 F N 6.244 126.088 119.950 -0.178 0.000 2.350 260 F HA 0.493 nan 4.527 nan 0.000 0.365 260 F C -1.862 173.814 175.800 -0.207 0.000 1.122 260 F CA -3.631 54.292 58.000 -0.129 0.000 1.139 260 F CB 0.138 39.089 39.000 -0.081 0.000 1.220 260 F HN 0.170 8.819 8.300 0.044 -0.323 0.499 261 I N 8.540 129.133 120.570 0.038 0.000 2.312 261 I HA 0.314 nan 4.170 nan 0.000 0.290 261 I C -2.149 173.816 176.117 -0.253 0.000 1.008 261 I CA -1.069 60.084 61.300 -0.244 0.000 1.226 261 I CB 1.065 38.876 38.000 -0.314 0.000 1.371 261 I HN 0.774 9.049 8.210 0.108 0.000 0.468 262 A N 8.589 131.170 122.820 -0.398 0.000 2.249 262 A HA 0.395 nan 4.320 nan 0.000 0.314 262 A C -2.378 175.065 177.584 -0.234 0.000 1.290 262 A CA -2.013 49.846 52.037 -0.297 0.000 0.893 262 A CB 1.389 20.136 19.000 -0.421 0.000 1.165 262 A HN 0.995 8.862 8.150 -0.472 0.000 0.530 263 D N 4.952 125.254 120.400 -0.163 0.000 2.422 263 D HA -0.009 nan 4.640 nan 0.000 0.227 263 D C 0.127 176.389 176.300 -0.064 0.000 1.190 263 D CA -0.716 53.206 54.000 -0.130 0.000 0.905 263 D CB 0.377 41.112 40.800 -0.108 0.000 1.034 263 D HN 0.353 8.528 8.370 -0.131 0.116 0.507 264 E N 4.530 124.679 120.200 -0.084 0.000 2.496 264 E HA 0.213 nan 4.350 nan 0.000 0.200 264 E C 1.221 177.812 176.600 -0.014 0.000 1.016 264 E CA -1.098 55.279 56.400 -0.038 0.000 0.962 264 E CB -0.056 29.599 29.700 -0.074 0.000 1.071 264 E HN -0.067 8.212 8.360 -0.134 0.000 0.457 265 I N 0.975 121.541 120.570 -0.006 0.000 2.454 265 I HA -0.529 nan 4.170 nan 0.000 0.254 265 I C 0.379 176.534 176.117 0.063 0.000 1.156 265 I CA 4.394 65.710 61.300 0.026 0.000 1.433 265 I CB -0.224 37.801 38.000 0.041 0.000 1.082 265 I HN -0.390 8.005 8.210 -0.017 -0.194 0.432 266 Q N -4.139 115.704 119.800 0.072 0.000 2.369 266 Q HA 0.008 nan 4.340 nan 0.000 0.254 266 Q C 1.365 177.416 176.000 0.085 0.000 0.858 266 Q CA 2.025 57.881 55.803 0.089 0.000 0.961 266 Q CB 1.090 29.889 28.738 0.103 0.000 1.119 266 Q HN 0.013 8.290 8.270 0.062 0.031 0.538 267 T N -3.957 110.647 114.554 0.083 0.000 3.057 267 T HA 0.158 nan 4.350 nan 0.000 0.254 267 T C 0.873 175.638 174.700 0.110 0.000 1.094 267 T CA 0.906 63.065 62.100 0.098 0.000 1.088 267 T CB 0.014 68.948 68.868 0.110 0.000 0.934 267 T HN 0.238 8.522 8.240 0.073 0.000 0.497 268 G N 0.555 109.413 108.800 0.098 0.000 2.553 268 G HA2 0.311 nan 3.960 nan 0.000 0.278 268 G HA3 0.311 nan 3.960 nan 0.000 0.278 268 G C -0.622 174.380 174.900 0.171 0.000 1.349 268 G CA -1.517 43.663 45.100 0.134 0.000 1.037 268 G HN -0.560 7.679 8.290 0.075 0.097 0.508 269 L N -2.136 119.266 121.223 0.298 0.000 3.713 269 L HA -0.613 nan 4.340 nan 0.000 0.499 269 L C -0.104 176.827 176.870 0.102 0.000 1.281 269 L CA 0.689 55.731 54.840 0.337 0.000 0.796 269 L CB -2.839 39.394 42.059 0.291 0.000 1.535 269 L HN 0.077 8.541 8.230 0.390 0.000 0.851 270 A N -3.503 119.317 122.820 -0.000 0.000 4.029 270 A HA -0.516 nan 4.320 nan 0.000 0.268 270 A C 1.408 178.968 177.584 -0.040 0.000 0.943 270 A CA 1.976 53.934 52.037 -0.132 0.000 1.137 270 A CB -1.272 17.568 19.000 -0.266 0.000 1.074 270 A HN 0.172 8.377 8.150 0.091 0.000 0.854 271 R N -0.090 120.421 120.500 0.018 0.000 2.113 271 R HA -0.375 nan 4.340 nan 0.000 0.244 271 R C 1.027 177.359 176.300 0.053 0.000 1.142 271 R CA 3.214 59.332 56.100 0.030 0.000 0.953 271 R CB 0.040 30.372 30.300 0.054 0.000 0.860 271 R HN -0.289 7.906 8.270 0.046 0.102 0.438 272 T N -9.297 105.320 114.554 0.104 0.000 3.107 272 T HA 0.278 nan 4.350 nan 0.000 0.249 272 T C 0.822 175.667 174.700 0.241 0.000 1.096 272 T CA 0.142 62.349 62.100 0.177 0.000 1.012 272 T CB -0.011 69.013 68.868 0.260 0.000 0.977 272 T HN -0.467 7.838 8.240 0.109 0.000 0.527 273 G N 1.339 110.203 108.800 0.106 0.000 2.192 273 G HA2 -0.288 nan 3.960 nan 0.000 0.193 273 G HA3 -0.288 nan 3.960 nan 0.000 0.193 273 G C -1.046 173.781 174.900 -0.122 0.000 0.999 273 G CA -0.218 44.908 45.100 0.043 0.000 0.659 273 G HN -0.031 8.102 8.290 0.048 0.185 0.503 274 R N -2.282 118.138 120.500 -0.134 0.000 2.817 274 R HA 0.349 nan 4.340 nan 0.000 0.268 274 R C -0.525 175.749 176.300 -0.043 0.000 1.027 274 R CA -2.295 53.690 56.100 -0.192 0.000 0.928 274 R CB 2.164 32.272 30.300 -0.319 0.000 1.228 274 R HN -0.833 7.422 8.270 -0.025 0.000 0.469 275 W N -0.563 120.727 121.300 -0.017 0.000 2.363 275 W HA -0.245 nan 4.660 nan 0.000 0.296 275 W C -0.423 176.199 176.519 0.171 0.000 1.212 275 W CA 2.862 60.254 57.345 0.078 0.000 1.260 275 W CB 0.868 30.348 29.460 0.033 0.000 1.131 275 W HN 0.374 8.625 8.180 0.119 0.000 0.530 276 L N -5.993 115.444 121.223 0.356 0.000 2.431 276 L HA 0.255 nan 4.340 nan 0.000 0.266 276 L C 0.021 176.991 176.870 0.166 0.000 0.978 276 L CA -1.950 53.032 54.840 0.237 0.000 0.822 276 L CB 2.625 44.806 42.059 0.204 0.000 1.310 276 L HN -0.586 8.041 8.230 0.285 -0.227 0.409 277 A N 5.079 128.010 122.820 0.185 0.000 1.978 277 A HA -0.197 nan 4.320 nan 0.000 0.220 277 A C 1.890 179.654 177.584 0.300 0.000 1.170 277 A CA 3.404 55.612 52.037 0.285 0.000 0.636 277 A CB -0.322 18.827 19.000 0.249 0.000 0.810 277 A HN 0.614 9.185 8.150 0.163 -0.323 0.448 278 V N -1.984 118.045 119.914 0.192 0.000 2.867 278 V HA -0.372 nan 4.120 nan 0.000 0.260 278 V C 0.782 176.967 176.094 0.151 0.000 1.099 278 V CA 2.666 65.069 62.300 0.171 0.000 1.122 278 V CB -0.654 31.221 31.823 0.086 0.000 0.708 278 V HN -0.109 8.459 8.190 0.150 -0.288 0.490 279 D N 0.203 120.668 120.400 0.108 0.000 2.263 279 D HA -0.215 nan 4.640 nan 0.000 0.208 279 D C 2.840 179.153 176.300 0.021 0.000 0.971 279 D CA 3.010 57.033 54.000 0.037 0.000 0.867 279 D CB -0.561 40.231 40.800 -0.013 0.000 0.929 279 D HN 0.085 8.345 8.370 0.114 0.178 0.492 280 Y N -1.224 119.122 120.300 0.078 0.000 2.384 280 Y HA -0.283 nan 4.550 nan 0.000 0.289 280 Y C 1.092 177.029 175.900 0.062 0.000 1.152 280 Y CA 2.711 60.851 58.100 0.067 0.000 1.258 280 Y CB 0.071 38.574 38.460 0.071 0.000 0.979 280 Y HN -0.464 7.809 8.280 0.229 0.145 0.549 281 E N -5.043 115.285 120.200 0.213 0.000 2.660 281 E HA 0.106 nan 4.350 nan 0.000 0.216 281 E C -0.831 175.829 176.600 0.100 0.000 0.986 281 E CA -0.860 55.627 56.400 0.144 0.000 1.037 281 E CB 1.321 31.104 29.700 0.139 0.000 1.041 281 E HN -0.681 7.776 8.360 0.214 0.031 0.480 282 N N -0.536 118.215 118.700 0.084 0.000 2.735 282 N HA -0.381 nan 4.740 nan 0.000 0.248 282 N C -0.727 174.815 175.510 0.054 0.000 1.083 282 N CA 1.394 54.476 53.050 0.052 0.000 0.703 282 N CB -0.772 37.737 38.487 0.037 0.000 1.005 282 N HN -0.358 7.876 8.380 0.093 0.202 0.550 283 V N -1.413 118.549 119.914 0.080 0.000 2.481 283 V HA 0.068 nan 4.120 nan 0.000 0.286 283 V C -1.068 175.052 176.094 0.044 0.000 1.042 283 V CA -0.889 61.470 62.300 0.098 0.000 0.928 283 V CB 0.530 32.471 31.823 0.196 0.000 0.986 283 V HN -0.649 7.590 8.190 0.096 0.009 0.462 284 R N 6.057 126.571 120.500 0.023 0.000 2.287 284 R HA 0.465 nan 4.340 nan 0.000 0.316 284 R C -1.983 174.268 176.300 -0.081 0.000 1.050 284 R CA -3.519 52.560 56.100 -0.035 0.000 0.983 284 R CB 1.498 31.755 30.300 -0.073 0.000 1.140 284 R HN 0.301 8.604 8.270 0.055 0.000 0.528 285 P HA -0.055 nan 4.420 nan 0.000 0.271 285 P C -1.366 175.785 177.300 -0.248 0.000 1.233 285 P CA -0.072 62.621 63.100 -0.678 0.000 0.789 285 P CB 0.715 31.816 31.700 -1.000 0.000 0.951 286 D N -1.179 119.073 120.400 -0.248 0.000 2.162 286 D HA 0.032 nan 4.640 nan 0.000 0.203 286 D C -0.177 175.960 176.300 -0.272 0.000 0.967 286 D CA 2.964 56.856 54.000 -0.180 0.000 0.840 286 D CB 1.263 41.928 40.800 -0.225 0.000 0.972 286 D HN 0.160 8.258 8.370 -0.283 0.102 0.482 287 I N -3.584 116.757 120.570 -0.381 0.000 2.619 287 I HA 0.344 nan 4.170 nan 0.000 0.292 287 I C -2.204 173.608 176.117 -0.509 0.000 1.100 287 I CA -0.759 60.265 61.300 -0.459 0.000 1.043 287 I CB 4.020 41.801 38.000 -0.366 0.000 1.239 287 I HN -0.395 7.578 8.210 -0.394 0.000 0.420 288 V N 5.751 125.306 119.914 -0.599 0.000 2.540 288 V HA 0.760 nan 4.120 nan 0.000 0.302 288 V C -1.309 174.537 176.094 -0.413 0.000 1.035 288 V CA -1.427 60.570 62.300 -0.505 0.000 0.873 288 V CB 1.985 33.473 31.823 -0.558 0.000 0.992 288 V HN 0.613 8.378 8.190 -0.708 0.000 0.428 289 L N 5.729 126.764 121.223 -0.313 0.000 2.296 289 L HA 0.868 nan 4.340 nan 0.000 0.286 289 L C -1.211 175.544 176.870 -0.193 0.000 1.023 289 L CA -1.016 53.687 54.840 -0.230 0.000 0.812 289 L CB 0.856 42.804 42.059 -0.184 0.000 1.223 289 L HN 0.414 8.467 8.230 -0.296 0.000 0.421 290 L N 1.159 122.283 121.223 -0.165 0.000 2.354 290 L HA 0.490 nan 4.340 nan 0.000 0.264 290 L C -1.076 175.780 176.870 -0.024 0.000 1.008 290 L CA -1.309 53.462 54.840 -0.116 0.000 0.819 290 L CB 3.296 45.243 42.059 -0.186 0.000 1.339 290 L HN 0.810 8.949 8.230 -0.151 0.000 0.420 291 G N -2.366 106.447 108.800 0.022 0.000 2.529 291 G HA2 0.086 nan 3.960 nan 0.000 0.238 291 G HA3 0.086 nan 3.960 nan 0.000 0.238 291 G C -0.792 174.155 174.900 0.079 0.000 1.207 291 G CA -0.105 45.029 45.100 0.058 0.000 0.928 291 G HN -0.318 7.986 8.290 0.024 0.000 0.495 292 K N 0.319 120.771 120.400 0.086 0.000 6.244 292 K HA -0.572 nan 4.320 nan 0.000 0.320 292 K C 1.665 178.320 176.600 0.091 0.000 0.632 292 K CA 3.141 59.483 56.287 0.093 0.000 1.101 292 K CB -1.019 31.541 32.500 0.100 0.000 0.782 292 K HN 0.450 8.750 8.250 0.084 0.000 0.907 293 A N -1.538 121.336 122.820 0.089 0.000 2.248 293 A HA -0.030 nan 4.320 nan 0.000 0.210 293 A C 2.321 179.975 177.584 0.116 0.000 1.174 293 A CA 1.801 53.891 52.037 0.088 0.000 0.750 293 A CB -0.754 18.293 19.000 0.080 0.000 0.780 293 A HN 0.189 8.393 8.150 0.089 0.000 0.478 294 L N -2.047 119.252 121.223 0.127 0.000 2.450 294 L HA -0.253 nan 4.340 nan 0.000 0.224 294 L C 0.031 176.985 176.870 0.141 0.000 1.149 294 L CA 1.873 56.807 54.840 0.156 0.000 0.816 294 L CB -0.113 42.033 42.059 0.145 0.000 0.932 294 L HN -0.279 7.816 8.230 0.113 0.203 0.449 295 S N -7.188 108.583 115.700 0.119 0.000 2.733 295 S HA 0.099 nan 4.470 nan 0.000 0.247 295 S C 1.144 175.806 174.600 0.102 0.000 1.043 295 S CA -0.274 57.993 58.200 0.112 0.000 1.066 295 S CB 2.044 65.330 63.200 0.144 0.000 1.045 295 S HN -0.740 7.586 8.310 0.113 0.052 0.586 296 G N 2.763 111.615 108.800 0.086 0.000 2.166 296 G HA2 -0.390 nan 3.960 nan 0.000 0.260 296 G HA3 -0.390 nan 3.960 nan 0.000 0.260 296 G C -0.412 174.529 174.900 0.069 0.000 0.986 296 G CA 0.774 45.913 45.100 0.065 0.000 0.683 296 G HN -0.190 8.010 8.290 0.090 0.144 0.527 297 G N -3.414 105.435 108.800 0.081 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 0.180 175.141 174.900 0.103 0.000 0.981 297 G CA 0.295 45.445 45.100 0.082 0.000 0.665 297 G HN -0.466 7.830 8.290 0.090 0.048 0.528 298 L N -1.589 119.709 121.223 0.127 0.000 2.585 298 L HA 0.177 nan 4.340 nan 0.000 0.226 298 L C -0.924 176.074 176.870 0.212 0.000 1.113 298 L CA 0.600 55.530 54.840 0.150 0.000 0.876 298 L CB 1.143 43.293 42.059 0.151 0.000 1.072 298 L HN -0.533 7.617 8.230 0.128 0.156 0.468 299 Y N -2.127 118.192 120.300 0.032 0.000 2.521 299 Y HA 0.128 nan 4.550 nan 0.000 0.326 299 Y C -3.166 172.741 175.900 0.013 0.000 1.176 299 Y CA -2.112 55.998 58.100 0.016 0.000 1.079 299 Y CB 2.640 41.108 38.460 0.014 0.000 1.341 299 Y HN -0.691 7.705 8.280 0.193 0.000 0.456 300 P HA 0.075 nan 4.420 nan 0.000 0.273 300 P C -1.998 175.421 177.300 0.198 0.000 1.319 300 P CA -0.034 63.081 63.100 0.025 0.000 0.885 300 P CB -0.625 31.006 31.700 -0.115 0.000 1.015 301 V N 4.782 124.807 119.914 0.184 0.000 2.588 301 V HA 0.249 nan 4.120 nan 0.000 0.304 301 V C -1.397 174.763 176.094 0.110 0.000 1.042 301 V CA -1.632 60.759 62.300 0.152 0.000 0.877 301 V CB 2.345 34.227 31.823 0.099 0.000 0.996 301 V HN -0.297 7.982 8.190 0.150 0.000 0.425 302 S N 5.253 121.014 115.700 0.101 0.000 2.595 302 S HA 0.733 nan 4.470 nan 0.000 0.281 302 S C -2.223 172.429 174.600 0.087 0.000 1.117 302 S CA -1.737 56.512 58.200 0.083 0.000 0.873 302 S CB 2.800 66.046 63.200 0.075 0.000 1.108 302 S HN 0.504 8.804 8.310 0.106 0.073 0.477 303 A N 1.891 124.736 122.820 0.042 0.000 2.520 303 A HA 0.809 nan 4.320 nan 0.000 0.298 303 A C -3.271 174.266 177.584 -0.079 0.000 1.051 303 A CA -0.840 51.208 52.037 0.018 0.000 0.690 303 A CB 4.111 23.136 19.000 0.041 0.000 1.281 303 A HN 0.733 8.796 8.150 0.012 0.094 0.402 304 V N 2.253 122.112 119.914 -0.092 0.000 2.443 304 V HA 0.860 nan 4.120 nan 0.000 0.293 304 V C -2.424 173.537 176.094 -0.222 0.000 1.021 304 V CA -2.016 60.181 62.300 -0.171 0.000 0.848 304 V CB 2.050 33.796 31.823 -0.129 0.000 0.998 304 V HN 0.110 8.275 8.190 -0.042 0.000 0.424 305 L N 9.722 130.720 121.223 -0.376 0.000 2.309 305 L HA 0.917 nan 4.340 nan 0.000 0.282 305 L C -1.483 174.985 176.870 -0.670 0.000 1.036 305 L CA -1.056 53.490 54.840 -0.490 0.000 0.806 305 L CB 2.047 43.710 42.059 -0.661 0.000 1.220 305 L HN 0.775 8.746 8.230 -0.433 0.000 0.429 306 C N -0.470 118.587 119.300 -0.404 0.000 3.231 306 C HA 0.499 nan 4.460 nan 0.000 0.343 306 C C -1.683 173.299 174.990 -0.014 0.000 1.349 306 C CA -1.674 57.191 59.018 -0.255 0.000 1.209 306 C CB 2.874 30.464 27.740 -0.251 0.000 1.475 306 C HN 0.393 8.493 8.230 -0.217 0.000 0.460 307 D N 0.216 120.603 120.400 -0.021 0.000 2.383 307 D HA 0.162 nan 4.640 nan 0.000 0.248 307 D C 0.830 177.167 176.300 0.061 0.000 1.170 307 D CA -0.403 53.529 54.000 -0.112 0.000 0.977 307 D CB 1.211 41.788 40.800 -0.371 0.000 1.120 307 D HN 0.321 8.671 8.370 -0.034 0.000 0.481 308 D N 0.581 121.144 120.400 0.271 0.000 2.133 308 D HA -0.368 nan 4.640 nan 0.000 0.195 308 D C 1.516 177.905 176.300 0.149 0.000 0.997 308 D CA 3.960 58.092 54.000 0.221 0.000 0.840 308 D CB -0.348 40.602 40.800 0.249 0.000 0.947 308 D HN 0.559 9.286 8.370 0.595 0.000 0.452 309 D N -2.835 117.652 120.400 0.146 0.000 2.221 309 D HA -0.240 nan 4.640 nan 0.000 0.204 309 D C 0.625 177.049 176.300 0.206 0.000 0.982 309 D CA 2.583 56.683 54.000 0.166 0.000 0.857 309 D CB -0.643 40.259 40.800 0.170 0.000 0.934 309 D HN 0.273 8.733 8.370 0.150 0.000 0.475 310 I N -1.708 118.914 120.570 0.086 0.000 2.685 310 I HA -0.103 nan 4.170 nan 0.000 0.251 310 I C 1.826 177.977 176.117 0.055 0.000 1.102 310 I CA 1.232 62.548 61.300 0.026 0.000 1.442 310 I CB 0.816 38.686 38.000 -0.217 0.000 1.194 310 I HN -0.704 7.499 8.210 0.041 0.032 0.448 311 M N 1.553 121.169 119.600 0.025 0.000 2.106 311 M HA -0.300 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 3.019 58.337 55.300 0.030 0.000 1.100 311 M CB 0.067 32.687 32.600 0.034 0.000 1.351 311 M HN 0.056 8.353 8.290 0.012 0.000 0.404 312 L N -4.472 116.803 121.223 0.086 0.000 2.650 312 L HA -0.164 nan 4.340 nan 0.000 0.235 312 L C 0.915 177.842 176.870 0.094 0.000 1.149 312 L CA 0.900 55.792 54.840 0.086 0.000 0.887 312 L CB -1.661 40.449 42.059 0.085 0.000 1.021 312 L HN -0.051 8.131 8.230 0.096 0.105 0.441 313 T N -2.618 112.005 114.554 0.113 0.000 2.995 313 T HA -0.178 nan 4.350 nan 0.000 0.269 313 T C 0.499 175.259 174.700 0.100 0.000 1.091 313 T CA 2.198 64.371 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 -0.422 7.815 8.240 0.118 0.074 0.492 314 I N 2.301 122.923 120.570 0.087 0.000 2.312 314 I HA -0.004 nan 4.170 nan 0.000 0.291 314 I C -0.674 175.490 176.117 0.078 0.000 1.031 314 I CA -0.112 61.237 61.300 0.082 0.000 1.293 314 I CB 0.604 38.647 38.000 0.072 0.000 1.403 314 I HN -0.757 7.471 8.210 0.082 0.031 0.484 315 K N 9.451 129.896 120.400 0.074 0.000 2.098 315 K HA 0.393 nan 4.320 nan 0.000 0.244 315 K C -2.258 174.377 176.600 0.057 0.000 1.014 315 K CA -2.987 53.337 56.287 0.062 0.000 0.917 315 K CB -0.095 32.438 32.500 0.055 0.000 1.072 315 K HN 0.029 8.652 8.250 0.078 -0.325 0.477 316 P HA -0.209 nan 4.420 nan 0.000 0.264 316 P C -0.005 177.310 177.300 0.026 0.000 1.193 316 P CA 1.270 64.387 63.100 0.029 0.000 0.763 316 P CB -0.142 31.572 31.700 0.024 0.000 0.810 317 G N 4.384 113.194 108.800 0.016 0.000 2.176 317 G HA2 -0.382 nan 3.960 nan 0.000 0.253 317 G HA3 -0.382 nan 3.960 nan 0.000 0.253 317 G C 0.341 175.262 174.900 0.034 0.000 0.979 317 G CA 0.396 45.503 45.100 0.011 0.000 0.641 317 G HN 0.490 8.786 8.290 0.011 0.000 0.530 318 E N -1.058 119.181 120.200 0.065 0.000 2.472 318 E HA 0.008 nan 4.350 nan 0.000 0.196 318 E C -1.101 175.602 176.600 0.172 0.000 1.033 318 E CA 0.272 56.731 56.400 0.098 0.000 0.886 318 E CB 1.029 30.788 29.700 0.098 0.000 0.944 318 E HN -0.379 7.965 8.360 0.067 0.056 0.492 319 H N -2.948 116.136 119.070 0.023 0.000 3.094 319 H HA 0.124 nan 4.556 nan 0.000 0.346 319 H C -1.715 173.621 175.328 0.014 0.000 1.238 319 H CA -0.135 55.928 56.048 0.025 0.000 1.209 319 H CB 2.920 32.703 29.762 0.036 0.000 1.911 319 H HN -0.301 8.049 8.280 0.117 0.000 0.540 320 G N 2.754 111.170 108.800 -0.640 0.000 2.364 320 G HA2 0.249 nan 3.960 nan 0.000 0.286 320 G HA3 0.249 nan 3.960 nan 0.000 0.286 320 G C -2.256 172.437 174.900 -0.346 0.000 1.241 320 G CA 0.245 45.109 45.100 -0.393 0.000 0.887 320 G HN -0.051 7.693 8.290 -0.910 0.000 0.484 321 S N -1.520 114.082 115.700 -0.164 0.000 2.580 321 S HA 0.198 nan 4.470 nan 0.000 0.281 321 S C 0.478 175.056 174.600 -0.037 0.000 1.129 321 S CA -0.361 57.794 58.200 -0.074 0.000 0.862 321 S CB 1.763 64.945 63.200 -0.029 0.000 1.090 321 S HN -0.015 8.212 8.310 -0.137 0.000 0.451 322 T N 6.067 120.623 114.554 0.003 0.000 2.674 322 T HA 0.041 nan 4.350 nan 0.000 0.265 322 T C 1.236 175.872 174.700 -0.107 0.000 1.039 322 T CA 2.757 64.825 62.100 -0.053 0.000 1.150 322 T CB 0.099 68.955 68.868 -0.019 0.000 0.864 322 T HN 0.496 8.755 8.240 0.032 0.000 0.427 323 Y N -2.205 118.102 120.300 0.011 0.000 2.523 323 Y HA -0.003 nan 4.550 nan 0.000 0.279 323 Y C -0.189 175.742 175.900 0.052 0.000 1.139 323 Y CA -0.290 57.841 58.100 0.051 0.000 1.296 323 Y CB 0.378 38.889 38.460 0.086 0.000 1.045 323 Y HN -0.209 8.274 8.280 0.339 0.000 0.538 324 G N -1.400 107.485 108.800 0.141 0.000 2.254 324 G HA2 -0.262 nan 3.960 nan 0.000 0.253 324 G HA3 -0.262 nan 3.960 nan 0.000 0.253 324 G C 0.246 175.179 174.900 0.055 0.000 1.246 324 G CA 0.897 46.053 45.100 0.093 0.000 0.946 324 G HN -0.795 7.522 8.290 0.113 0.042 0.474 325 G N 3.201 112.035 108.800 0.056 0.000 2.136 325 G HA2 -0.428 nan 3.960 nan 0.000 0.242 325 G HA3 -0.428 nan 3.960 nan 0.000 0.242 325 G C -0.931 173.969 174.900 -0.001 0.000 0.989 325 G CA 0.026 45.144 45.100 0.031 0.000 0.682 325 G HN 0.353 8.683 8.290 0.067 0.000 0.522 326 N N 0.278 118.978 118.700 0.000 0.000 2.453 326 N HA 0.148 nan 4.740 nan 0.000 0.253 326 N C -0.862 174.602 175.510 -0.077 0.000 1.252 326 N CA -1.668 51.373 53.050 -0.017 0.000 0.917 326 N CB -0.149 38.369 38.487 0.050 0.000 1.117 326 N HN -0.656 7.715 8.380 0.046 0.037 0.442 327 P HA -0.346 nan 4.420 nan 0.000 0.215 327 P C 0.994 178.217 177.300 -0.128 0.000 1.157 327 P CA 2.869 65.933 63.100 -0.059 0.000 0.874 327 P CB 0.028 31.718 31.700 -0.017 0.000 0.790 328 L N -2.434 118.693 121.223 -0.160 0.000 1.994 328 L HA -0.282 nan 4.340 nan 0.000 0.208 328 L C 1.785 178.356 176.870 -0.497 0.000 1.071 328 L CA 3.048 57.737 54.840 -0.251 0.000 0.745 328 L CB -0.778 41.175 42.059 -0.178 0.000 0.892 328 L HN -0.534 7.695 8.230 -0.106 -0.063 0.431 329 G N -2.803 105.514 108.800 -0.805 0.000 2.432 329 G HA2 -0.359 nan 3.960 nan 0.000 0.219 329 G HA3 -0.359 nan 3.960 nan 0.000 0.219 329 G C 1.102 175.718 174.900 -0.473 0.000 1.135 329 G CA 2.288 46.864 45.100 -0.873 0.000 0.767 329 G HN 0.259 8.549 8.290 -0.683 -0.410 0.550 330 C N 2.117 121.173 119.300 -0.407 0.000 2.440 330 C HA -0.170 nan 4.460 nan 0.000 0.278 330 C C 2.272 177.117 174.990 -0.242 0.000 1.295 330 C CA 3.174 61.919 59.018 -0.456 0.000 1.738 330 C CB -1.770 25.807 27.740 -0.272 0.000 1.987 330 C HN -0.329 7.593 8.230 -0.342 0.103 0.492 331 R N -0.492 119.913 120.500 -0.157 0.000 2.075 331 R HA -0.203 nan 4.340 nan 0.000 0.232 331 R C 2.543 178.811 176.300 -0.055 0.000 1.126 331 R CA 2.374 58.431 56.100 -0.073 0.000 0.963 331 R CB -0.955 29.310 30.300 -0.058 0.000 0.858 331 R HN -0.307 7.853 8.270 -0.183 0.000 0.435 332 V N -3.538 116.320 119.914 -0.093 0.000 2.427 332 V HA -0.140 nan 4.120 nan 0.000 0.248 332 V C 1.423 177.521 176.094 0.006 0.000 1.051 332 V CA 3.508 65.790 62.300 -0.030 0.000 1.048 332 V CB -1.237 30.572 31.823 -0.022 0.000 0.666 332 V HN -0.370 7.722 8.190 -0.163 0.000 0.456 333 A N 0.912 123.703 122.820 -0.048 0.000 1.877 333 A HA -0.336 nan 4.320 nan 0.000 0.216 333 A C 1.826 179.545 177.584 0.225 0.000 1.186 333 A CA 3.228 55.292 52.037 0.045 0.000 0.620 333 A CB -0.723 18.171 19.000 -0.178 0.000 0.822 333 A HN -0.248 7.734 8.150 -0.157 0.074 0.443 334 I N -1.620 119.084 120.570 0.222 0.000 2.179 334 I HA -0.590 nan 4.170 nan 0.000 0.242 334 I C 1.808 178.016 176.117 0.152 0.000 1.088 334 I CA 3.958 65.418 61.300 0.266 0.000 1.357 334 I CB -0.247 37.805 38.000 0.086 0.000 1.051 334 I HN -0.105 8.167 8.210 0.102 0.000 0.409 335 A N -1.098 121.770 122.820 0.081 0.000 1.902 335 A HA -0.349 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 3.222 55.294 52.037 0.057 0.000 0.623 335 A CB -1.042 17.984 19.000 0.044 0.000 0.818 335 A HN -0.144 8.044 8.150 0.063 0.000 0.443 336 A N -1.517 121.361 122.820 0.096 0.000 1.933 336 A HA -0.270 nan 4.320 nan 0.000 0.218 336 A C 2.220 179.898 177.584 0.157 0.000 1.175 336 A CA 2.979 55.068 52.037 0.086 0.000 0.628 336 A CB -0.768 18.296 19.000 0.108 0.000 0.814 336 A HN 0.160 8.266 8.150 0.103 0.106 0.444 337 L N -2.685 118.699 121.223 0.269 0.000 2.072 337 L HA -0.439 nan 4.340 nan 0.000 0.205 337 L C 2.370 179.472 176.870 0.387 0.000 1.079 337 L CA 3.074 58.145 54.840 0.386 0.000 0.752 337 L CB -0.286 42.036 42.059 0.438 0.000 0.906 337 L HN -0.120 8.268 8.230 0.279 0.009 0.436 338 E N -0.193 120.181 120.200 0.290 0.000 2.077 338 E HA -0.393 nan 4.350 nan 0.000 0.193 338 E C 2.426 179.102 176.600 0.126 0.000 0.989 338 E CA 3.465 59.987 56.400 0.204 0.000 0.800 338 E CB -0.176 29.574 29.700 0.084 0.000 0.746 338 E HN -0.312 8.129 8.360 0.258 0.075 0.452 339 V N 0.384 120.323 119.914 0.041 0.000 2.287 339 V HA -0.398 nan 4.120 nan 0.000 0.248 339 V C 2.026 178.103 176.094 -0.028 0.000 1.053 339 V CA 4.645 66.902 62.300 -0.073 0.000 1.027 339 V CB -0.980 30.640 31.823 -0.338 0.000 0.646 339 V HN 0.050 8.263 8.190 0.039 0.000 0.447 340 L N -2.613 118.619 121.223 0.016 0.000 2.042 340 L HA -0.525 nan 4.340 nan 0.000 0.210 340 L C 2.184 178.985 176.870 -0.115 0.000 1.076 340 L CA 3.310 58.111 54.840 -0.065 0.000 0.749 340 L CB -0.649 41.393 42.059 -0.027 0.000 0.893 340 L HN -0.612 7.659 8.230 0.067 0.000 0.432 341 E N -0.741 119.522 120.200 0.106 0.000 2.008 341 E HA -0.312 nan 4.350 nan 0.000 0.191 341 E C 2.780 179.416 176.600 0.061 0.000 0.986 341 E CA 3.054 59.547 56.400 0.156 0.000 0.807 341 E CB -0.182 29.720 29.700 0.337 0.000 0.766 341 E HN -0.435 7.972 8.360 0.236 0.095 0.450 342 E N -0.013 120.232 120.200 0.074 0.000 2.070 342 E HA -0.303 nan 4.350 nan 0.000 0.197 342 E C 2.397 179.013 176.600 0.026 0.000 1.004 342 E CA 2.709 59.140 56.400 0.051 0.000 0.805 342 E CB -0.002 29.733 29.700 0.058 0.000 0.744 342 E HN 0.068 8.490 8.360 0.103 0.000 0.451 343 E N -4.518 115.689 120.200 0.013 0.000 2.476 343 E HA 0.048 nan 4.350 nan 0.000 0.191 343 E C -0.938 175.643 176.600 -0.032 0.000 1.064 343 E CA -0.544 55.860 56.400 0.006 0.000 0.866 343 E CB -0.195 29.522 29.700 0.029 0.000 0.952 343 E HN -0.562 7.804 8.360 0.010 0.000 0.492 344 N N -2.232 116.430 118.700 -0.062 0.000 2.707 344 N HA -0.353 nan 4.740 nan 0.000 0.253 344 N C 0.488 175.920 175.510 -0.130 0.000 0.998 344 N CA 0.702 53.688 53.050 -0.106 0.000 0.751 344 N CB -1.117 37.331 38.487 -0.065 0.000 0.920 344 N HN -0.260 7.894 8.380 -0.048 0.198 0.539 345 L N -3.202 117.927 121.223 -0.157 0.000 2.191 345 L HA -0.361 nan 4.340 nan 0.000 0.212 345 L C 0.935 177.704 176.870 -0.169 0.000 1.103 345 L CA 3.231 57.987 54.840 -0.141 0.000 0.769 345 L CB -0.800 41.181 42.059 -0.131 0.000 0.908 345 L HN -0.495 7.628 8.230 -0.169 0.006 0.438 346 A N -0.725 121.938 122.820 -0.262 0.000 1.858 346 A HA -0.372 nan 4.320 nan 0.000 0.216 346 A C 1.355 178.850 177.584 -0.148 0.000 1.190 346 A CA 3.916 55.803 52.037 -0.249 0.000 0.617 346 A CB -1.116 17.645 19.000 -0.399 0.000 0.827 346 A HN 0.401 8.315 8.150 -0.342 0.031 0.443 347 E N -1.564 118.553 120.200 -0.139 0.000 2.153 347 E HA -0.406 nan 4.350 nan 0.000 0.194 347 E C 2.229 178.798 176.600 -0.052 0.000 0.988 347 E CA 2.913 59.264 56.400 -0.081 0.000 0.811 347 E CB -1.119 28.539 29.700 -0.070 0.000 0.746 347 E HN -0.099 8.157 8.360 -0.175 0.000 0.466 348 N N 0.571 119.235 118.700 -0.060 0.000 2.106 348 N HA -0.291 nan 4.740 nan 0.000 0.188 348 N C 1.741 177.230 175.510 -0.034 0.000 1.029 348 N CA 3.097 56.123 53.050 -0.040 0.000 0.848 348 N CB 0.292 38.754 38.487 -0.042 0.000 1.007 348 N HN -0.604 7.632 8.380 -0.082 0.095 0.423 349 A N -0.352 122.442 122.820 -0.045 0.000 1.908 349 A HA -0.333 nan 4.320 nan 0.000 0.218 349 A C 2.183 179.769 177.584 0.003 0.000 1.181 349 A CA 3.261 55.281 52.037 -0.029 0.000 0.627 349 A CB -0.804 18.175 19.000 -0.035 0.000 0.818 349 A HN 0.164 8.275 8.150 -0.065 0.000 0.445 350 D N -1.793 118.615 120.400 0.013 0.000 2.084 350 D HA -0.258 nan 4.640 nan 0.000 0.194 350 D C 2.348 178.671 176.300 0.037 0.000 0.990 350 D CA 2.983 57.016 54.000 0.054 0.000 0.826 350 D CB -0.068 40.765 40.800 0.055 0.000 0.971 350 D HN -0.166 8.197 8.370 -0.012 0.000 0.453 351 K N -0.719 119.690 120.400 0.016 0.000 1.991 351 K HA -0.306 nan 4.320 nan 0.000 0.212 351 K C 2.847 179.453 176.600 0.010 0.000 1.049 351 K CA 3.294 59.589 56.287 0.013 0.000 0.932 351 K CB 0.098 32.600 32.500 0.004 0.000 0.717 351 K HN -0.338 7.914 8.250 0.004 0.000 0.441 352 L N -2.731 118.493 121.223 0.002 0.000 2.141 352 L HA -0.285 nan 4.340 nan 0.000 0.209 352 L C 2.189 179.060 176.870 0.003 0.000 1.094 352 L CA 2.376 57.215 54.840 -0.002 0.000 0.763 352 L CB -0.576 41.474 42.059 -0.016 0.000 0.908 352 L HN 0.154 8.382 8.230 -0.004 0.000 0.437 353 G N -0.457 108.348 108.800 0.009 0.000 2.418 353 G HA2 -0.369 nan 3.960 nan 0.000 0.217 353 G HA3 -0.369 nan 3.960 nan 0.000 0.217 353 G C 0.985 175.901 174.900 0.026 0.000 1.158 353 G CA 2.115 47.226 45.100 0.020 0.000 0.771 353 G HN -0.137 8.136 8.290 0.010 0.024 0.545 354 I N 2.471 123.056 120.570 0.025 0.000 2.163 354 I HA -0.546 nan 4.170 nan 0.000 0.243 354 I C 1.676 177.805 176.117 0.020 0.000 1.085 354 I CA 3.986 65.300 61.300 0.023 0.000 1.347 354 I CB -0.028 37.986 38.000 0.023 0.000 1.044 354 I HN -0.846 7.373 8.210 0.026 0.007 0.408 355 I N -0.944 119.635 120.570 0.015 0.000 2.163 355 I HA -0.552 nan 4.170 nan 0.000 0.243 355 I C 1.891 178.014 176.117 0.010 0.000 1.085 355 I CA 4.168 65.474 61.300 0.009 0.000 1.347 355 I CB -0.308 37.695 38.000 0.004 0.000 1.044 355 I HN -0.879 7.339 8.210 0.014 0.000 0.408 356 L N -0.528 120.704 121.223 0.015 0.000 1.989 356 L HA -0.482 nan 4.340 nan 0.000 0.211 356 L C 2.138 179.030 176.870 0.036 0.000 1.071 356 L CA 4.012 58.865 54.840 0.022 0.000 0.749 356 L CB -0.790 41.295 42.059 0.043 0.000 0.890 356 L HN 0.047 8.285 8.230 0.015 0.000 0.431 357 R N -1.668 118.859 120.500 0.045 0.000 2.075 357 R HA -0.426 nan 4.340 nan 0.000 0.232 357 R C 2.461 178.783 176.300 0.037 0.000 1.126 357 R CA 3.965 60.096 56.100 0.051 0.000 0.963 357 R CB -0.283 30.044 30.300 0.044 0.000 0.858 357 R HN 0.322 8.616 8.270 0.040 0.000 0.435 358 N N -0.666 118.049 118.700 0.025 0.000 2.120 358 N HA -0.282 nan 4.740 nan 0.000 0.188 358 N C 2.098 177.618 175.510 0.017 0.000 1.024 358 N CA 2.930 55.992 53.050 0.020 0.000 0.852 358 N CB -0.592 37.904 38.487 0.015 0.000 1.003 358 N HN 0.050 8.444 8.380 0.024 0.000 0.424 359 E N -0.946 119.261 120.200 0.011 0.000 2.072 359 E HA -0.188 nan 4.350 nan 0.000 0.191 359 E C 2.810 179.415 176.600 0.009 0.000 0.985 359 E CA 2.066 58.467 56.400 0.002 0.000 0.801 359 E CB -0.038 29.651 29.700 -0.017 0.000 0.750 359 E HN -0.198 8.168 8.360 0.010 0.000 0.452 360 L N -0.040 121.196 121.223 0.021 0.000 2.079 360 L HA -0.316 nan 4.340 nan 0.000 0.210 360 L C 2.524 179.425 176.870 0.052 0.000 1.081 360 L CA 2.875 57.742 54.840 0.046 0.000 0.752 360 L CB -0.204 41.911 42.059 0.093 0.000 0.896 360 L HN 0.020 8.263 8.230 0.021 0.000 0.433 361 M N -2.313 117.313 119.600 0.043 0.000 2.549 361 M HA -0.274 nan 4.480 nan 0.000 0.260 361 M C 0.999 177.319 176.300 0.035 0.000 1.076 361 M CA 2.716 58.040 55.300 0.039 0.000 1.090 361 M CB -0.330 32.289 32.600 0.032 0.000 1.418 361 M HN -0.111 8.186 8.290 0.039 0.016 0.486 362 K N -2.029 118.389 120.400 0.031 0.000 2.432 362 K HA -0.084 nan 4.320 nan 0.000 0.196 362 K C 0.028 176.649 176.600 0.036 0.000 1.038 362 K CA 0.526 56.830 56.287 0.028 0.000 0.986 362 K CB 0.401 32.913 32.500 0.019 0.000 0.782 362 K HN -0.536 7.548 8.250 0.028 0.183 0.485 363 L N 1.368 122.620 121.223 0.047 0.000 2.452 363 L HA 0.047 nan 4.340 nan 0.000 0.267 363 L C -1.397 175.513 176.870 0.068 0.000 1.188 363 L CA -2.085 52.793 54.840 0.064 0.000 0.821 363 L CB -0.449 41.659 42.059 0.081 0.000 1.102 363 L HN -0.628 7.459 8.230 0.047 0.171 0.470 364 P HA 0.064 nan 4.420 nan 0.000 0.267 364 P C 0.421 177.774 177.300 0.089 0.000 1.209 364 P CA -0.135 63.011 63.100 0.076 0.000 0.763 364 P CB 0.766 32.513 31.700 0.078 0.000 0.816 365 S N 3.580 119.321 115.700 0.068 0.000 2.419 365 S HA -0.328 nan 4.470 nan 0.000 0.235 365 S C 0.178 174.829 174.600 0.086 0.000 1.019 365 S CA 2.742 60.981 58.200 0.066 0.000 0.982 365 S CB -0.171 63.057 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 -2.878 117.577 120.400 0.093 0.000 2.348 366 D HA -0.076 nan 4.640 nan 0.000 0.216 366 D C -0.095 176.335 176.300 0.216 0.000 0.970 366 D CA 1.563 55.630 54.000 0.112 0.000 0.889 366 D CB -0.131 40.709 40.800 0.068 0.000 0.912 366 D HN -0.010 8.375 8.370 0.079 0.032 0.524 367 V N -1.256 118.809 119.914 0.253 0.000 2.784 367 V HA 0.152 nan 4.120 nan 0.000 0.231 367 V C -0.518 175.698 176.094 0.204 0.000 1.128 367 V CA 2.031 64.608 62.300 0.462 0.000 1.178 367 V CB 2.397 34.497 31.823 0.461 0.000 0.943 367 V HN -0.357 7.734 8.190 0.178 0.206 0.500 368 V N -0.480 119.507 119.914 0.121 0.000 2.333 368 V HA 0.142 nan 4.120 nan 0.000 0.274 368 V C 0.363 176.481 176.094 0.039 0.000 1.028 368 V CA 0.196 62.519 62.300 0.039 0.000 0.851 368 V CB -0.397 31.458 31.823 0.052 0.000 1.000 368 V HN -0.058 8.218 8.190 0.143 0.000 0.456 369 T N 4.258 118.820 114.554 0.014 0.000 3.067 369 T HA 0.071 nan 4.350 nan 0.000 0.261 369 T C -0.040 174.666 174.700 0.011 0.000 1.110 369 T CA 0.211 62.321 62.100 0.017 0.000 1.113 369 T CB 0.332 69.205 68.868 0.008 0.000 0.917 369 T HN 0.699 8.930 8.240 -0.014 0.000 0.499 370 A N -0.428 122.395 122.820 0.005 0.000 2.594 370 A HA 0.202 nan 4.320 nan 0.000 0.296 370 A C -3.035 174.556 177.584 0.013 0.000 1.056 370 A CA 0.089 52.130 52.037 0.008 0.000 0.693 370 A CB 1.777 20.777 19.000 -0.000 0.000 1.278 370 A HN -0.693 7.419 8.150 -0.003 0.036 0.408 371 V N 1.179 121.108 119.914 0.024 0.000 2.525 371 V HA 0.701 nan 4.120 nan 0.000 0.299 371 V C -1.310 174.804 176.094 0.033 0.000 1.034 371 V CA -0.576 61.748 62.300 0.041 0.000 0.863 371 V CB 1.705 33.563 31.823 0.058 0.000 0.999 371 V HN 0.242 8.445 8.190 0.022 0.000 0.423 372 R N 3.821 124.342 120.500 0.034 0.000 2.764 372 R HA 0.518 nan 4.340 nan 0.000 0.270 372 R C -1.944 174.377 176.300 0.034 0.000 1.014 372 R CA -1.697 54.419 56.100 0.027 0.000 0.904 372 R CB 3.570 33.881 30.300 0.018 0.000 1.236 372 R HN 1.022 9.315 8.270 0.037 0.000 0.466 373 G N -1.988 106.825 108.800 0.023 0.000 2.369 373 G HA2 -0.103 nan 3.960 nan 0.000 0.293 373 G HA3 -0.103 nan 3.960 nan 0.000 0.293 373 G C -2.279 172.621 174.900 0.001 0.000 1.301 373 G CA -0.201 44.914 45.100 0.025 0.000 0.913 373 G HN -0.166 8.131 8.290 0.012 0.000 0.540 374 K N -0.108 120.297 120.400 0.009 0.000 2.525 374 K HA 0.421 nan 4.320 nan 0.000 0.254 374 K C -0.126 176.507 176.600 0.054 0.000 0.934 374 K CA -1.225 55.055 56.287 -0.011 0.000 0.802 374 K CB 3.437 35.888 32.500 -0.081 0.000 1.295 374 K HN 0.471 8.739 8.250 0.031 0.000 0.433 375 G N 3.570 112.417 108.800 0.078 0.000 2.634 375 G HA2 -0.370 nan 3.960 nan 0.000 0.309 375 G HA3 -0.370 nan 3.960 nan 0.000 0.309 375 G C 0.275 175.195 174.900 0.035 0.000 1.265 375 G CA 1.415 46.560 45.100 0.075 0.000 0.998 375 G HN 0.529 8.865 8.290 0.077 0.000 0.551 376 L N 1.568 122.799 121.223 0.012 0.000 2.783 376 L HA 0.356 nan 4.340 nan 0.000 0.236 376 L C -0.831 176.037 176.870 -0.004 0.000 1.225 376 L CA -1.338 53.489 54.840 -0.021 0.000 1.026 376 L CB -1.664 40.347 42.059 -0.080 0.000 1.314 376 L HN 0.030 8.269 8.230 0.016 0.000 0.489 377 L N 2.182 123.423 121.223 0.031 0.000 2.335 377 L HA 0.310 nan 4.340 nan 0.000 0.268 377 L C -2.690 174.213 176.870 0.055 0.000 1.037 377 L CA -0.956 53.911 54.840 0.045 0.000 0.895 377 L CB 0.803 42.895 42.059 0.056 0.000 1.266 377 L HN 0.078 8.249 8.230 0.040 0.083 0.439 378 N N 4.855 123.601 118.700 0.076 0.000 2.509 378 N HA 0.844 nan 4.740 nan 0.000 0.280 378 N C -2.531 173.019 175.510 0.067 0.000 1.306 378 N CA -0.992 52.114 53.050 0.093 0.000 0.782 378 N CB 4.941 43.518 38.487 0.150 0.000 1.493 378 N HN -0.298 8.133 8.380 0.086 0.000 0.498 379 A N -1.730 121.112 122.820 0.035 0.000 2.605 379 A HA 0.843 nan 4.320 nan 0.000 0.294 379 A C -2.846 174.701 177.584 -0.062 0.000 1.062 379 A CA -0.238 51.749 52.037 -0.083 0.000 0.682 379 A CB 3.508 22.460 19.000 -0.080 0.000 1.278 379 A HN 0.983 9.169 8.150 0.059 0.000 0.410 380 I N -4.508 115.962 120.570 -0.166 0.000 2.646 380 I HA 0.881 nan 4.170 nan 0.000 0.299 380 I C -1.678 174.363 176.117 -0.127 0.000 1.036 380 I CA -2.366 58.883 61.300 -0.084 0.000 1.074 380 I CB 3.231 41.226 38.000 -0.009 0.000 1.258 380 I HN 0.608 8.615 8.210 -0.339 0.000 0.430 381 V N 4.079 123.942 119.914 -0.084 0.000 2.328 381 V HA 0.534 nan 4.120 nan 0.000 0.278 381 V C -0.636 175.380 176.094 -0.129 0.000 1.021 381 V CA -1.379 60.862 62.300 -0.098 0.000 0.838 381 V CB -0.058 31.731 31.823 -0.057 0.000 0.999 381 V HN 0.605 8.667 8.190 -0.049 0.099 0.447 382 I N 8.105 128.548 120.570 -0.211 0.000 2.416 382 I HA 0.173 nan 4.170 nan 0.000 0.288 382 I C -0.572 175.382 176.117 -0.272 0.000 1.051 382 I CA -2.112 58.979 61.300 -0.348 0.000 1.375 382 I CB -0.301 37.369 38.000 -0.551 0.000 1.407 382 I HN 0.907 8.894 8.210 -0.208 0.098 0.516 383 K N 8.979 129.269 120.400 -0.183 0.000 2.167 383 K HA -0.095 nan 4.320 nan 0.000 0.275 383 K C -1.112 175.487 176.600 -0.001 0.000 1.103 383 K CA -0.669 55.610 56.287 -0.013 0.000 0.963 383 K CB -0.059 32.525 32.500 0.139 0.000 1.243 383 K HN 0.448 8.595 8.250 -0.173 0.000 0.407 384 E N 6.233 126.386 120.200 -0.079 0.000 2.415 384 E HA -0.149 nan 4.350 nan 0.000 0.260 384 E C -0.595 176.090 176.600 0.142 0.000 1.016 384 E CA 0.743 57.118 56.400 -0.042 0.000 0.924 384 E CB 0.567 30.232 29.700 -0.058 0.000 0.961 384 E HN -0.274 8.031 8.360 -0.091 0.000 0.459 385 T N 3.734 118.477 114.554 0.315 0.000 2.724 385 T HA 0.320 nan 4.350 nan 0.000 0.274 385 T C -0.123 174.694 174.700 0.195 0.000 0.984 385 T CA -1.951 60.298 62.100 0.249 0.000 1.024 385 T CB 1.167 70.182 68.868 0.245 0.000 1.320 385 T HN -0.076 8.444 8.240 0.468 0.000 0.555 386 K N -0.907 119.564 120.400 0.118 0.000 2.052 386 K HA -0.268 nan 4.320 nan 0.000 0.215 386 K C 0.737 177.404 176.600 0.112 0.000 1.053 386 K CA 2.548 58.887 56.287 0.087 0.000 0.934 386 K CB -0.197 32.334 32.500 0.051 0.000 0.717 386 K HN 0.388 8.694 8.250 0.094 0.000 0.450 387 D N -2.963 117.515 120.400 0.130 0.000 2.255 387 D HA 0.107 nan 4.640 nan 0.000 0.224 387 D C 0.006 176.480 176.300 0.290 0.000 0.997 387 D CA 2.535 56.633 54.000 0.164 0.000 0.906 387 D CB 0.907 41.775 40.800 0.113 0.000 1.047 387 D HN -0.117 8.312 8.370 0.098 0.000 0.458 388 W N -1.649 119.678 121.300 0.045 0.000 2.183 388 W HA 0.128 nan 4.660 nan 0.000 0.348 388 W C -1.919 174.557 176.519 -0.072 0.000 1.257 388 W CA -2.561 54.758 57.345 -0.043 0.000 1.324 388 W CB 0.607 29.901 29.460 -0.277 0.000 1.144 388 W HN -0.395 8.007 8.180 0.370 0.000 0.622 389 D N -4.333 116.003 120.400 -0.107 0.000 2.671 389 D HA 0.118 nan 4.640 nan 0.000 0.273 389 D C -0.476 175.663 176.300 -0.268 0.000 1.264 389 D CA -0.601 53.262 54.000 -0.228 0.000 0.788 389 D CB 2.270 43.053 40.800 -0.028 0.000 1.324 389 D HN -0.282 8.049 8.370 -0.064 0.000 0.424 390 A N -0.924 121.762 122.820 -0.224 0.000 1.948 390 A HA -0.277 nan 4.320 nan 0.000 0.220 390 A C 1.441 179.009 177.584 -0.026 0.000 1.177 390 A CA 3.410 55.343 52.037 -0.173 0.000 0.636 390 A CB -0.368 18.556 19.000 -0.127 0.000 0.815 390 A HN 0.412 8.441 8.150 -0.202 0.000 0.449 391 W N -1.383 119.857 121.300 -0.100 0.000 2.355 391 W HA -0.434 nan 4.660 nan 0.000 0.309 391 W C 1.584 178.111 176.519 0.013 0.000 1.206 391 W CA 3.333 60.659 57.345 -0.032 0.000 1.284 391 W CB 0.138 29.590 29.460 -0.013 0.000 1.145 391 W HN -0.558 7.832 8.180 0.220 -0.078 0.502 392 K N -1.821 118.686 120.400 0.178 0.000 2.026 392 K HA -0.457 nan 4.320 nan 0.000 0.208 392 K C 2.229 178.935 176.600 0.176 0.000 1.048 392 K CA 3.828 60.231 56.287 0.193 0.000 0.929 392 K CB -0.124 32.553 32.500 0.295 0.000 0.713 392 K HN -0.401 8.289 8.250 0.227 -0.303 0.439 393 V N -0.194 119.719 119.914 -0.002 0.000 2.332 393 V HA -0.387 nan 4.120 nan 0.000 0.248 393 V C 2.054 178.173 176.094 0.043 0.000 1.055 393 V CA 4.432 66.740 62.300 0.013 0.000 1.038 393 V CB -0.878 30.801 31.823 -0.240 0.000 0.651 393 V HN -0.049 8.068 8.190 -0.123 0.000 0.450 394 C N -0.497 118.749 119.300 -0.090 0.000 2.435 394 C HA -0.267 nan 4.460 nan 0.000 0.279 394 C C 2.134 177.006 174.990 -0.197 0.000 1.321 394 C CA 4.436 63.359 59.018 -0.158 0.000 1.752 394 C CB -2.114 25.457 27.740 -0.281 0.000 1.959 394 C HN -0.101 7.978 8.230 -0.125 0.076 0.500 395 L N 0.142 121.228 121.223 -0.229 0.000 2.056 395 L HA -0.426 nan 4.340 nan 0.000 0.207 395 L C 2.013 178.874 176.870 -0.016 0.000 1.078 395 L CA 3.439 58.175 54.840 -0.174 0.000 0.749 395 L CB -0.523 41.454 42.059 -0.136 0.000 0.901 395 L HN 0.348 8.325 8.230 -0.228 0.116 0.433 396 R N -0.738 119.809 120.500 0.078 0.000 2.115 396 R HA -0.291 nan 4.340 nan 0.000 0.226 396 R C 2.651 179.001 176.300 0.085 0.000 1.100 396 R CA 3.295 59.453 56.100 0.098 0.000 0.980 396 R CB -0.044 30.354 30.300 0.164 0.000 0.875 396 R HN -0.095 8.253 8.270 0.130 0.000 0.445 397 L N -1.032 120.243 121.223 0.087 0.000 2.046 397 L HA -0.310 nan 4.340 nan 0.000 0.208 397 L C 1.525 178.438 176.870 0.071 0.000 1.077 397 L CA 2.804 57.683 54.840 0.066 0.000 0.747 397 L CB -0.513 41.580 42.059 0.056 0.000 0.896 397 L HN 0.269 8.437 8.230 0.093 0.117 0.432 398 R N -0.647 119.883 120.500 0.050 0.000 2.073 398 R HA -0.399 nan 4.340 nan 0.000 0.234 398 R C 2.351 178.783 176.300 0.220 0.000 1.134 398 R CA 3.672 59.832 56.100 0.101 0.000 0.952 398 R CB -0.487 29.800 30.300 -0.022 0.000 0.850 398 R HN -0.085 8.002 8.270 0.003 0.184 0.433 399 D N -2.056 118.417 120.400 0.123 0.000 2.218 399 D HA -0.173 nan 4.640 nan 0.000 0.204 399 D C 1.128 177.471 176.300 0.071 0.000 0.976 399 D CA 2.386 56.445 54.000 0.099 0.000 0.853 399 D CB -0.567 40.266 40.800 0.054 0.000 0.939 399 D HN -0.130 8.210 8.370 0.077 0.076 0.481 400 N N -3.093 115.650 118.700 0.072 0.000 2.314 400 N HA 0.075 nan 4.740 nan 0.000 0.200 400 N C -0.063 175.485 175.510 0.064 0.000 1.135 400 N CA 0.000 53.077 53.050 0.045 0.000 0.835 400 N CB 0.965 39.470 38.487 0.029 0.000 0.989 400 N HN -0.562 7.714 8.380 0.083 0.154 0.478 401 G N -1.848 107.017 108.800 0.109 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 -2.164 172.929 174.900 0.322 0.000 0.989 401 G CA 0.254 45.428 45.100 0.123 0.000 0.676 401 G HN 0.041 8.233 8.290 0.157 0.192 0.522 402 L N -1.192 120.196 121.223 0.275 0.000 2.409 402 L HA 0.780 nan 4.340 nan 0.000 0.272 402 L C -2.062 174.891 176.870 0.139 0.000 0.980 402 L CA -1.109 53.846 54.840 0.192 0.000 0.826 402 L CB 2.424 44.436 42.059 -0.078 0.000 1.268 402 L HN -0.297 8.067 8.230 0.223 0.000 0.407 403 L N 6.482 127.792 121.223 0.145 0.000 2.272 403 L HA 0.388 nan 4.340 nan 0.000 0.289 403 L C -1.873 175.054 176.870 0.096 0.000 1.032 403 L CA -0.844 54.011 54.840 0.026 0.000 0.810 403 L CB 0.811 42.821 42.059 -0.082 0.000 1.205 403 L HN 0.936 9.307 8.230 0.235 0.000 0.422 404 A N 3.283 126.125 122.820 0.037 0.000 2.602 404 A HA 0.583 nan 4.320 nan 0.000 0.290 404 A C -1.993 175.559 177.584 -0.052 0.000 1.114 404 A CA -0.654 51.423 52.037 0.066 0.000 0.683 404 A CB 3.056 22.180 19.000 0.208 0.000 1.281 404 A HN 0.216 8.344 8.150 -0.037 0.000 0.416 405 K N -0.983 119.389 120.400 -0.047 0.000 2.498 405 K HA 0.565 nan 4.320 nan 0.000 0.254 405 K C -2.812 173.777 176.600 -0.018 0.000 0.933 405 K CA -3.570 52.696 56.287 -0.036 0.000 0.806 405 K CB 3.138 35.656 32.500 0.029 0.000 1.301 405 K HN 0.445 8.679 8.250 -0.027 0.000 0.432 406 P HA 0.281 nan 4.420 nan 0.000 0.276 406 P C -0.562 176.724 177.300 -0.023 0.000 1.230 406 P CA -0.114 62.977 63.100 -0.014 0.000 0.776 406 P CB 0.604 32.334 31.700 0.049 0.000 0.888 407 T N -1.473 113.018 114.554 -0.105 0.000 2.901 407 T HA -0.052 nan 4.350 nan 0.000 0.252 407 T C 0.703 175.153 174.700 -0.416 0.000 1.035 407 T CA 0.889 62.839 62.100 -0.250 0.000 1.142 407 T CB 0.510 69.221 68.868 -0.262 0.000 0.869 407 T HN 0.581 8.653 8.240 -0.107 0.103 0.442 408 H N 1.292 120.323 119.070 -0.065 0.000 2.624 408 H HA 0.247 nan 4.556 nan 0.000 0.233 408 H C 0.348 175.637 175.328 -0.065 0.000 1.376 408 H CA -0.623 55.384 56.048 -0.069 0.000 1.137 408 H CB 0.407 30.125 29.762 -0.073 0.000 1.867 408 H HN -0.435 7.813 8.280 -0.054 0.000 0.547 409 G N 3.708 112.527 108.800 0.031 0.000 2.674 409 G HA2 -0.543 nan 3.960 nan 0.000 0.236 409 G HA3 -0.543 nan 3.960 nan 0.000 0.236 409 G C -0.174 174.707 174.900 -0.032 0.000 1.178 409 G CA 1.906 47.007 45.100 0.002 0.000 0.721 409 G HN 0.455 8.750 8.290 0.008 0.000 0.515 410 D N -0.820 119.554 120.400 -0.043 0.000 2.503 410 D HA 0.166 nan 4.640 nan 0.000 0.218 410 D C -1.326 174.904 176.300 -0.116 0.000 1.183 410 D CA -0.667 53.271 54.000 -0.103 0.000 0.827 410 D CB 1.440 42.183 40.800 -0.095 0.000 1.034 410 D HN 0.121 8.400 8.370 -0.007 0.087 0.510 411 I N -0.614 119.905 120.570 -0.084 0.000 2.406 411 I HA 0.543 nan 4.170 nan 0.000 0.290 411 I C -1.486 174.535 176.117 -0.160 0.000 0.999 411 I CA -1.009 60.228 61.300 -0.107 0.000 1.124 411 I CB 2.270 40.243 38.000 -0.043 0.000 1.289 411 I HN -0.600 7.580 8.210 -0.050 0.000 0.441 412 I N 6.117 126.532 120.570 -0.259 0.000 2.378 412 I HA 0.448 nan 4.170 nan 0.000 0.291 412 I C -1.863 173.944 176.117 -0.518 0.000 0.992 412 I CA -1.614 59.458 61.300 -0.381 0.000 1.154 412 I CB 2.248 39.947 38.000 -0.503 0.000 1.315 412 I HN 0.953 9.002 8.210 -0.268 0.000 0.448 413 R N 6.833 127.117 120.500 -0.359 0.000 2.357 413 R HA 0.302 nan 4.340 nan 0.000 0.296 413 R C -0.809 175.360 176.300 -0.219 0.000 1.052 413 R CA -0.465 55.489 56.100 -0.244 0.000 0.988 413 R CB 1.639 31.908 30.300 -0.053 0.000 1.025 413 R HN -0.226 7.897 8.270 -0.245 0.000 0.469 414 F N 7.023 127.034 119.950 0.102 0.000 2.532 414 F HA 0.170 nan 4.527 nan 0.000 0.365 414 F C -2.028 173.783 175.800 0.018 0.000 1.112 414 F CA -2.139 55.986 58.000 0.209 0.000 1.082 414 F CB 1.163 40.337 39.000 0.290 0.000 1.319 414 F HN 0.573 8.788 8.300 0.053 0.117 0.457 415 A N 3.988 126.856 122.820 0.079 0.000 2.943 415 A HA 0.545 nan 4.320 nan 0.000 0.327 415 A C -3.140 174.272 177.584 -0.287 0.000 1.141 415 A CA -2.496 49.478 52.037 -0.105 0.000 0.773 415 A CB 0.963 19.954 19.000 -0.015 0.000 1.143 415 A HN 0.872 9.009 8.150 0.161 0.110 0.463 416 P HA 0.506 nan 4.420 nan 0.000 0.281 416 P C -2.318 174.793 177.300 -0.315 0.000 1.249 416 P CA -2.479 60.248 63.100 -0.621 0.000 0.810 416 P CB -0.666 30.329 31.700 -1.175 0.000 1.008 417 P HA -0.142 nan 4.420 nan 0.000 0.264 417 P C 0.548 177.775 177.300 -0.122 0.000 1.179 417 P CA 0.764 63.777 63.100 -0.145 0.000 0.763 417 P CB 0.048 31.676 31.700 -0.120 0.000 0.806 418 L N 3.469 124.639 121.223 -0.089 0.000 2.450 418 L HA -0.280 nan 4.340 nan 0.000 0.224 418 L C 0.787 177.628 176.870 -0.049 0.000 1.149 418 L CA 2.397 57.193 54.840 -0.074 0.000 0.816 418 L CB -0.799 41.219 42.059 -0.069 0.000 0.932 418 L HN 0.285 8.370 8.230 -0.082 0.096 0.449 419 V N -8.010 111.886 119.914 -0.030 0.000 3.623 419 V HA 0.047 nan 4.120 nan 0.000 0.271 419 V C 0.221 176.313 176.094 -0.003 0.000 1.248 419 V CA -1.347 60.956 62.300 0.005 0.000 1.156 419 V CB -1.382 30.473 31.823 0.053 0.000 0.870 419 V HN -0.496 7.594 8.190 -0.038 0.077 0.453 420 I N 0.079 120.629 120.570 -0.033 0.000 2.813 420 I HA -0.177 nan 4.170 nan 0.000 0.287 420 I C -0.516 175.602 176.117 0.002 0.000 1.196 420 I CA 0.680 61.966 61.300 -0.023 0.000 1.421 420 I CB 1.195 39.159 38.000 -0.060 0.000 1.365 420 I HN -0.567 7.524 8.210 -0.057 0.084 0.591 421 K N 7.199 127.618 120.400 0.031 0.000 2.185 421 K HA 0.238 nan 4.320 nan 0.000 0.240 421 K C -0.358 176.262 176.600 0.033 0.000 0.983 421 K CA -1.672 54.637 56.287 0.036 0.000 0.873 421 K CB 1.631 34.165 32.500 0.057 0.000 1.118 421 K HN -0.038 8.479 8.250 0.050 -0.237 0.441 422 E N 2.114 122.329 120.200 0.025 0.000 2.085 422 E HA -0.425 nan 4.350 nan 0.000 0.194 422 E C 1.493 178.107 176.600 0.023 0.000 0.994 422 E CA 4.217 60.627 56.400 0.018 0.000 0.801 422 E CB -0.171 29.538 29.700 0.015 0.000 0.743 422 E HN 0.616 8.991 8.360 0.024 0.000 0.453 423 D N -2.051 118.373 120.400 0.041 0.000 2.117 423 D HA -0.221 nan 4.640 nan 0.000 0.198 423 D C 2.196 178.539 176.300 0.073 0.000 0.982 423 D CA 3.096 57.126 54.000 0.051 0.000 0.828 423 D CB -1.464 39.373 40.800 0.063 0.000 0.967 423 D HN 0.310 8.707 8.370 0.045 0.000 0.464 424 E N -0.234 120.033 120.200 0.112 0.000 2.077 424 E HA -0.268 nan 4.350 nan 0.000 0.193 424 E C 2.324 178.935 176.600 0.018 0.000 0.989 424 E CA 2.454 58.973 56.400 0.198 0.000 0.800 424 E CB -0.356 29.500 29.700 0.261 0.000 0.746 424 E HN -0.123 8.299 8.360 0.102 0.000 0.452 425 L N 0.079 121.302 121.223 0.000 0.000 2.017 425 L HA -0.321 nan 4.340 nan 0.000 0.208 425 L C 1.689 178.501 176.870 -0.097 0.000 1.073 425 L CA 3.250 58.068 54.840 -0.037 0.000 0.745 425 L CB -0.138 41.917 42.059 -0.006 0.000 0.894 425 L HN 0.434 8.600 8.230 0.030 0.082 0.432 426 R N -1.509 118.956 120.500 -0.058 0.000 2.105 426 R HA -0.432 nan 4.340 nan 0.000 0.239 426 R C 2.238 178.478 176.300 -0.101 0.000 1.135 426 R CA 3.575 59.637 56.100 -0.063 0.000 0.967 426 R CB -0.515 29.772 30.300 -0.022 0.000 0.861 426 R HN 0.284 8.361 8.270 -0.023 0.180 0.442 427 E N -0.653 119.489 120.200 -0.097 0.000 2.047 427 E HA -0.304 nan 4.350 nan 0.000 0.191 427 E C 2.238 178.663 176.600 -0.291 0.000 0.987 427 E CA 3.192 59.534 56.400 -0.097 0.000 0.799 427 E CB -0.088 29.659 29.700 0.077 0.000 0.752 427 E HN 0.019 8.236 8.360 -0.058 0.108 0.449 428 S N 0.214 115.536 115.700 -0.631 0.000 2.382 428 S HA -0.313 nan 4.470 nan 0.000 0.228 428 S C 2.403 176.643 174.600 -0.599 0.000 1.027 428 S CA 3.232 60.895 58.200 -0.894 0.000 0.991 428 S CB -0.129 62.312 63.200 -1.266 0.000 0.823 428 S HN -0.230 7.698 8.310 -0.638 0.000 0.469 429 I N 2.755 123.080 120.570 -0.409 0.000 2.208 429 I HA -0.529 nan 4.170 nan 0.000 0.245 429 I C 1.932 177.908 176.117 -0.233 0.000 1.097 429 I CA 4.228 65.344 61.300 -0.307 0.000 1.363 429 I CB -0.406 37.489 38.000 -0.175 0.000 1.051 429 I HN 0.487 8.379 8.210 -0.345 0.112 0.413 430 E N -0.375 119.716 120.200 -0.181 0.000 2.150 430 E HA -0.255 nan 4.350 nan 0.000 0.193 430 E C 2.730 179.261 176.600 -0.115 0.000 0.985 430 E CA 2.703 59.034 56.400 -0.114 0.000 0.814 430 E CB -0.620 29.037 29.700 -0.072 0.000 0.752 430 E HN -0.600 7.559 8.360 -0.185 0.090 0.466 431 I N 0.252 120.720 120.570 -0.169 0.000 2.315 431 I HA -0.441 nan 4.170 nan 0.000 0.248 431 I C 2.049 178.081 176.117 -0.140 0.000 1.117 431 I CA 4.061 65.280 61.300 -0.136 0.000 1.404 431 I CB -0.095 37.806 38.000 -0.164 0.000 1.071 431 I HN -0.426 7.528 8.210 -0.230 0.118 0.419 432 I N 0.259 120.686 120.570 -0.239 0.000 2.202 432 I HA -0.656 nan 4.170 nan 0.000 0.242 432 I C 1.668 177.749 176.117 -0.059 0.000 1.091 432 I CA 4.677 65.856 61.300 -0.202 0.000 1.368 432 I CB -0.467 37.288 38.000 -0.408 0.000 1.058 432 I HN 0.226 8.142 8.210 -0.328 0.097 0.410 433 N N 0.185 118.845 118.700 -0.067 0.000 2.043 433 N HA -0.362 nan 4.740 nan 0.000 0.193 433 N C 2.188 177.719 175.510 0.036 0.000 1.037 433 N CA 3.425 56.473 53.050 -0.004 0.000 0.851 433 N CB -0.383 38.091 38.487 -0.020 0.000 1.027 433 N HN 0.028 8.271 8.380 -0.120 0.065 0.422 434 K N -0.743 119.665 120.400 0.013 0.000 2.032 434 K HA -0.301 nan 4.320 nan 0.000 0.209 434 K C 2.613 179.253 176.600 0.066 0.000 1.048 434 K CA 3.199 59.502 56.287 0.027 0.000 0.927 434 K CB -0.547 31.954 32.500 0.002 0.000 0.712 434 K HN 0.046 8.286 8.250 -0.017 0.000 0.441 435 T N 2.756 117.361 114.554 0.085 0.000 2.708 435 T HA -0.220 nan 4.350 nan 0.000 0.266 435 T C 2.654 177.578 174.700 0.374 0.000 1.037 435 T CA 3.994 66.198 62.100 0.174 0.000 1.146 435 T CB -0.414 68.554 68.868 0.168 0.000 0.865 435 T HN -0.605 7.663 8.240 0.046 0.000 0.435 436 I N 1.959 122.714 120.570 0.309 0.000 2.226 436 I HA -0.321 nan 4.170 nan 0.000 0.245 436 I C 1.716 178.097 176.117 0.439 0.000 1.100 436 I CA 2.604 64.140 61.300 0.393 0.000 1.374 436 I CB -0.907 37.233 38.000 0.232 0.000 1.057 436 I HN 0.236 8.561 8.210 0.191 0.000 0.413 437 L N -2.286 119.089 121.223 0.253 0.000 2.627 437 L HA -0.064 nan 4.340 nan 0.000 0.232 437 L C 0.823 177.763 176.870 0.117 0.000 1.150 437 L CA 1.002 55.942 54.840 0.167 0.000 0.917 437 L CB -0.678 41.436 42.059 0.092 0.000 1.104 437 L HN 0.046 8.301 8.230 0.191 0.089 0.445 438 S N -0.750 115.033 115.700 0.138 0.000 2.540 438 S HA 0.038 nan 4.470 nan 0.000 0.218 438 S C 0.043 174.542 174.600 -0.169 0.000 0.977 438 S CA 1.028 59.195 58.200 -0.054 0.000 0.918 438 S CB 1.289 64.397 63.200 -0.154 0.000 0.806 438 S HN -0.394 7.902 8.310 0.284 0.185 0.496 439 F N 0.000 119.947 119.950 -0.006 0.000 2.286 439 F HA 0.000 nan 4.527 nan 0.000 0.279 439 F CA 0.000 57.942 58.000 -0.097 0.000 1.383 439 F CB 0.000 38.956 39.000 -0.073 0.000 1.145 439 F HN 0.000 8.488 8.300 0.403 0.054 0.574