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_C 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 1.853 116.358 114.554 -0.083 0.000 2.929 39 T HA 0.323 nan 4.350 nan 0.000 0.284 39 T C 0.869 175.425 174.700 -0.240 0.000 1.014 39 T CA -0.008 62.018 62.100 -0.123 0.000 1.051 39 T CB 2.185 70.991 68.868 -0.103 0.000 1.028 39 T HN -0.552 7.795 8.240 -0.076 -0.153 0.485 40 S N 4.691 120.202 115.700 -0.314 0.000 2.359 40 S HA -0.438 nan 4.470 nan 0.000 0.223 40 S C 1.334 175.190 174.600 -1.239 0.000 1.039 40 S CA 5.164 62.953 58.200 -0.684 0.000 1.042 40 S CB -0.065 62.850 63.200 -0.474 0.000 0.915 40 S HN 0.289 8.733 8.310 -0.204 -0.257 0.439 41 D N -0.307 119.674 120.400 -0.699 0.000 2.178 41 D HA -0.276 nan 4.640 nan 0.000 0.201 41 D C 1.695 177.843 176.300 -0.252 0.000 0.980 41 D CA 3.808 57.552 54.000 -0.427 0.000 0.842 41 D CB -0.556 40.173 40.800 -0.118 0.000 0.948 41 D HN 0.338 8.453 8.370 -0.426 0.000 0.472 42 D N 0.308 120.582 120.400 -0.210 0.000 2.144 42 D HA -0.190 nan 4.640 nan 0.000 0.200 42 D C 2.415 178.679 176.300 -0.060 0.000 0.978 42 D CA 3.369 57.316 54.000 -0.089 0.000 0.833 42 D CB -0.511 40.250 40.800 -0.065 0.000 0.961 42 D HN -0.069 8.049 8.370 -0.237 0.109 0.470 43 I N 0.387 120.861 120.570 -0.159 0.000 2.202 43 I HA -0.497 nan 4.170 nan 0.000 0.242 43 I C 1.860 178.056 176.117 0.132 0.000 1.091 43 I CA 4.061 65.333 61.300 -0.047 0.000 1.368 43 I CB -0.018 37.917 38.000 -0.109 0.000 1.058 43 I HN 0.206 8.113 8.210 -0.306 0.119 0.410 44 F N -1.690 118.282 119.950 0.037 0.000 2.102 44 F HA -0.394 nan 4.527 nan 0.000 0.298 44 F C 2.225 178.061 175.800 0.060 0.000 1.105 44 F CA 0.709 58.729 58.000 0.033 0.000 1.239 44 F CB -1.618 37.381 39.000 -0.002 0.000 0.991 44 F HN 0.176 8.216 8.300 -0.432 0.000 0.474 45 E N -0.183 120.143 120.200 0.209 0.000 2.058 45 E HA -0.483 nan 4.350 nan 0.000 0.194 45 E C 2.369 179.074 176.600 0.175 0.000 0.997 45 E CA 3.484 59.966 56.400 0.137 0.000 0.801 45 E CB -0.228 29.512 29.700 0.066 0.000 0.746 45 E HN 0.171 8.509 8.360 0.145 0.109 0.450 46 R N -0.616 119.990 120.500 0.178 0.000 2.073 46 R HA -0.325 nan 4.340 nan 0.000 0.234 46 R C 2.321 178.783 176.300 0.269 0.000 1.134 46 R CA 3.258 59.503 56.100 0.241 0.000 0.952 46 R CB -0.072 30.368 30.300 0.233 0.000 0.850 46 R HN -0.015 8.236 8.270 0.145 0.105 0.433 47 E N -0.909 119.438 120.200 0.244 0.000 2.077 47 E HA -0.400 nan 4.350 nan 0.000 0.193 47 E C 2.343 179.077 176.600 0.223 0.000 0.989 47 E CA 3.028 59.566 56.400 0.230 0.000 0.800 47 E CB -0.155 29.667 29.700 0.204 0.000 0.746 47 E HN -0.404 8.095 8.360 0.232 0.000 0.452 48 Y N -1.055 119.298 120.300 0.089 0.000 2.274 48 Y HA -0.376 nan 4.550 nan 0.000 0.290 48 Y C 0.185 176.167 175.900 0.137 0.000 1.145 48 Y CA 3.135 61.269 58.100 0.055 0.000 1.203 48 Y CB 0.174 38.616 38.460 -0.031 0.000 0.984 48 Y HN -0.176 8.300 8.280 0.326 0.000 0.533 49 K N -3.279 117.170 120.400 0.082 0.000 2.128 49 K HA -0.210 nan 4.320 nan 0.000 0.202 49 K C 1.422 177.745 176.600 -0.461 0.000 1.050 49 K CA 1.719 57.852 56.287 -0.256 0.000 0.966 49 K CB 0.440 32.636 32.500 -0.507 0.000 0.759 49 K HN -0.697 7.496 8.250 0.132 0.136 0.454 50 Y N -4.287 116.069 120.300 0.094 0.000 2.467 50 Y HA 0.147 nan 4.550 nan 0.000 0.250 50 Y C 0.111 176.040 175.900 0.049 0.000 1.155 50 Y CA -0.367 57.767 58.100 0.056 0.000 1.249 50 Y CB 0.996 39.488 38.460 0.054 0.000 1.146 50 Y HN -0.408 7.863 8.280 -0.014 0.000 0.524 51 G N -1.448 107.446 108.800 0.157 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 -2.097 172.866 174.900 0.106 0.000 1.231 51 G CA -1.357 43.827 45.100 0.140 0.000 0.968 51 G HN -0.435 7.937 8.290 0.137 0.000 0.482 52 A N -0.152 122.713 122.820 0.075 0.000 2.466 52 A HA -0.149 nan 4.320 nan 0.000 0.238 52 A C 0.268 177.967 177.584 0.191 0.000 1.074 52 A CA 0.289 52.337 52.037 0.018 0.000 0.774 52 A CB 0.330 19.345 19.000 0.024 0.000 1.015 52 A HN 0.189 8.389 8.150 0.084 0.000 0.498 53 H N 1.981 121.028 119.070 -0.039 0.000 2.655 53 H HA 0.068 nan 4.556 nan 0.000 0.309 53 H C -0.278 175.055 175.328 0.007 0.000 1.180 53 H CA -1.198 54.839 56.048 -0.018 0.000 1.087 53 H CB -2.130 27.587 29.762 -0.076 0.000 1.494 53 H HN 0.392 8.613 8.280 -0.099 0.000 0.515 54 N N -0.454 118.313 118.700 0.110 0.000 2.461 54 N HA -0.235 nan 4.740 nan 0.000 0.188 54 N C -0.702 174.659 175.510 -0.249 0.000 1.134 54 N CA 0.997 54.005 53.050 -0.071 0.000 0.878 54 N CB 0.339 38.740 38.487 -0.143 0.000 0.972 54 N HN -0.305 8.076 8.380 0.149 0.089 0.456 55 Y N -3.426 116.931 120.300 0.095 0.000 2.581 55 Y HA 0.210 nan 4.550 nan 0.000 0.345 55 Y C -1.020 174.944 175.900 0.106 0.000 1.036 55 Y CA -0.971 57.183 58.100 0.091 0.000 1.042 55 Y CB 2.868 41.375 38.460 0.078 0.000 1.289 55 Y HN -0.611 7.739 8.280 0.243 0.075 0.471 56 H N 2.810 122.016 119.070 0.226 0.000 2.538 56 H HA 0.374 nan 4.556 nan 0.000 0.239 56 H C -2.556 172.881 175.328 0.183 0.000 1.401 56 H CA -2.199 53.910 56.048 0.102 0.000 1.499 56 H CB 0.877 30.617 29.762 -0.037 0.000 1.624 56 H HN 0.576 9.114 8.280 0.430 0.000 0.524 57 P HA 0.026 nan 4.420 nan 0.000 0.273 57 P C -1.345 175.995 177.300 0.066 0.000 1.250 57 P CA -0.739 62.391 63.100 0.049 0.000 0.793 57 P CB 0.746 32.397 31.700 -0.082 0.000 1.011 58 L N 1.093 122.314 121.223 -0.005 0.000 2.367 58 L HA 0.211 nan 4.340 nan 0.000 0.275 58 L C -1.532 175.186 176.870 -0.252 0.000 1.129 58 L CA -2.324 52.396 54.840 -0.201 0.000 0.839 58 L CB 0.145 42.002 42.059 -0.336 0.000 1.133 58 L HN 0.096 8.309 8.230 -0.028 0.000 0.453 59 P HA 0.010 nan 4.420 nan 0.000 0.252 59 P C -1.757 175.484 177.300 -0.099 0.000 1.635 59 P CA 0.232 63.041 63.100 -0.486 0.000 1.206 59 P CB -1.798 29.709 31.700 -0.322 0.000 1.911 60 V N 1.192 121.098 119.914 -0.014 0.000 2.777 60 V HA 0.264 nan 4.120 nan 0.000 0.306 60 V C -1.354 174.873 176.094 0.222 0.000 1.112 60 V CA -0.944 61.418 62.300 0.103 0.000 0.917 60 V CB 3.077 34.786 31.823 -0.191 0.000 1.018 60 V HN -0.007 8.064 8.190 -0.151 0.029 0.426 61 A N 7.172 130.143 122.820 0.252 0.000 2.511 61 A HA 0.493 nan 4.320 nan 0.000 0.340 61 A C -1.578 176.060 177.584 0.089 0.000 1.396 61 A CA -1.283 50.866 52.037 0.187 0.000 0.887 61 A CB 0.225 19.276 19.000 0.085 0.000 1.145 61 A HN 0.492 8.770 8.150 0.212 0.000 0.497 62 L N 2.129 123.385 121.223 0.054 0.000 2.417 62 L HA 0.085 nan 4.340 nan 0.000 0.268 62 L C 0.575 177.482 176.870 0.061 0.000 1.158 62 L CA 0.069 54.941 54.840 0.053 0.000 0.819 62 L CB -0.430 41.627 42.059 -0.004 0.000 1.112 62 L HN 0.278 8.532 8.230 0.040 0.000 0.458 63 E N 1.459 121.713 120.200 0.089 0.000 2.603 63 E HA 0.156 nan 4.350 nan 0.000 0.224 63 E C -0.418 176.229 176.600 0.078 0.000 0.896 63 E CA -0.217 56.225 56.400 0.069 0.000 1.224 63 E CB 2.318 32.053 29.700 0.057 0.000 1.206 63 E HN 0.753 9.194 8.360 0.134 0.000 0.576 64 R N 0.119 120.704 120.500 0.143 0.000 2.680 64 R HA 0.362 nan 4.340 nan 0.000 0.269 64 R C -2.435 174.039 176.300 0.290 0.000 1.026 64 R CA 0.029 56.237 56.100 0.181 0.000 0.889 64 R CB 3.934 34.312 30.300 0.130 0.000 1.241 64 R HN -0.529 7.853 8.270 0.187 0.000 0.463 65 G N 0.948 109.883 108.800 0.225 0.000 2.753 65 G HA2 0.335 nan 3.960 nan 0.000 0.297 65 G HA3 0.335 nan 3.960 nan 0.000 0.297 65 G C -2.623 172.463 174.900 0.310 0.000 1.430 65 G CA 0.428 45.598 45.100 0.117 0.000 1.040 65 G HN 0.065 8.462 8.290 0.179 0.000 0.530 66 K N 4.463 125.131 120.400 0.448 0.000 2.581 66 K HA 0.454 nan 4.320 nan 0.000 0.249 66 K C -0.219 176.590 176.600 0.350 0.000 0.966 66 K CA -2.378 54.151 56.287 0.404 0.000 0.811 66 K CB 1.746 34.504 32.500 0.430 0.000 1.223 66 K HN 0.514 9.005 8.250 0.401 0.000 0.438 67 G N 7.420 116.376 108.800 0.261 0.000 2.591 67 G HA2 -0.415 nan 3.960 nan 0.000 0.298 67 G HA3 -0.415 nan 3.960 nan 0.000 0.298 67 G C -0.130 174.842 174.900 0.120 0.000 1.195 67 G CA 1.471 46.668 45.100 0.162 0.000 0.989 67 G HN 0.465 8.818 8.290 0.251 0.088 0.551 68 I N -0.707 119.832 120.570 -0.052 0.000 3.684 68 I HA 0.258 nan 4.170 nan 0.000 0.304 68 I C -1.012 174.922 176.117 -0.304 0.000 1.278 68 I CA 0.002 61.191 61.300 -0.185 0.000 1.272 68 I CB -0.060 37.761 38.000 -0.299 0.000 1.029 68 I HN -0.061 8.100 8.210 -0.081 0.000 0.458 69 Y N -1.033 119.222 120.300 -0.075 0.000 2.457 69 Y HA 0.657 nan 4.550 nan 0.000 0.333 69 Y C -1.665 173.940 175.900 -0.493 0.000 1.119 69 Y CA -1.204 56.638 58.100 -0.431 0.000 1.143 69 Y CB 2.425 40.378 38.460 -0.845 0.000 1.230 69 Y HN -0.365 7.875 8.280 0.057 0.074 0.469 70 L N -1.242 119.741 121.223 -0.399 0.000 2.388 70 L HA 0.682 nan 4.340 nan 0.000 0.264 70 L C -1.972 174.729 176.870 -0.281 0.000 0.998 70 L CA -0.899 53.787 54.840 -0.257 0.000 0.817 70 L CB 4.258 46.238 42.059 -0.132 0.000 1.338 70 L HN 0.525 8.541 8.230 -0.356 0.000 0.414 71 W N -0.214 121.145 121.300 0.098 0.000 2.739 71 W HA 0.442 nan 4.660 nan 0.000 0.331 71 W C -1.296 175.294 176.519 0.119 0.000 1.049 71 W CA -1.192 56.222 57.345 0.115 0.000 1.234 71 W CB 3.747 33.218 29.460 0.017 0.000 1.404 71 W HN 1.151 9.432 8.180 0.328 0.096 0.477 72 D N 0.439 121.068 120.400 0.383 0.000 2.451 72 D HA 0.446 nan 4.640 nan 0.000 0.259 72 D C 1.785 178.189 176.300 0.173 0.000 1.201 72 D CA -1.612 52.538 54.000 0.249 0.000 1.028 72 D CB 0.803 41.769 40.800 0.278 0.000 1.095 72 D HN 0.322 8.962 8.370 0.450 0.000 0.539 73 V N -8.093 111.879 119.914 0.098 0.000 2.867 73 V HA -0.179 nan 4.120 nan 0.000 0.260 73 V C 0.959 177.077 176.094 0.040 0.000 1.099 73 V CA 2.782 65.110 62.300 0.048 0.000 1.122 73 V CB -0.936 30.887 31.823 0.000 0.000 0.708 73 V HN 0.048 8.289 8.190 0.084 0.000 0.490 74 E N -1.207 119.031 120.200 0.063 0.000 2.465 74 E HA 0.110 nan 4.350 nan 0.000 0.191 74 E C 0.312 176.944 176.600 0.053 0.000 1.053 74 E CA -1.517 54.909 56.400 0.044 0.000 0.869 74 E CB 0.062 29.788 29.700 0.044 0.000 0.977 74 E HN -0.497 8.054 8.360 0.095 -0.134 0.483 75 G N -0.882 107.972 108.800 0.090 0.000 2.205 75 G HA2 -0.382 nan 3.960 nan 0.000 0.261 75 G HA3 -0.382 nan 3.960 nan 0.000 0.261 75 G C 0.072 175.076 174.900 0.173 0.000 0.980 75 G CA 0.383 45.547 45.100 0.106 0.000 0.632 75 G HN -0.007 8.191 8.290 0.112 0.160 0.533 76 R N 0.545 121.106 120.500 0.100 0.000 2.484 76 R HA -0.140 nan 4.340 nan 0.000 0.293 76 R C -0.680 175.507 176.300 -0.188 0.000 1.023 76 R CA 0.289 56.339 56.100 -0.083 0.000 1.037 76 R CB 0.575 30.766 30.300 -0.181 0.000 0.951 76 R HN -0.390 8.055 8.270 0.109 -0.110 0.418 77 K N 3.908 124.095 120.400 -0.355 0.000 2.144 77 K HA 0.354 nan 4.320 nan 0.000 0.270 77 K C -0.879 175.272 176.600 -0.748 0.000 1.005 77 K CA -0.401 55.495 56.287 -0.652 0.000 0.932 77 K CB 1.516 33.677 32.500 -0.566 0.000 1.021 77 K HN 0.040 8.121 8.250 -0.282 0.000 0.462 78 Y N 0.785 120.846 120.300 -0.398 0.000 2.562 78 Y HA 0.208 nan 4.550 nan 0.000 0.345 78 Y C -1.107 174.739 175.900 -0.090 0.000 1.045 78 Y CA -1.343 56.664 58.100 -0.155 0.000 1.028 78 Y CB 4.115 42.527 38.460 -0.080 0.000 1.297 78 Y HN 0.535 8.524 8.280 -0.486 0.000 0.463 79 F N 1.132 121.214 119.950 0.220 0.000 2.410 79 F HA 0.165 nan 4.527 nan 0.000 0.348 79 F C -0.904 175.009 175.800 0.189 0.000 1.106 79 F CA 0.345 58.431 58.000 0.144 0.000 1.163 79 F CB 1.457 40.542 39.000 0.142 0.000 1.129 79 F HN 0.741 9.211 8.300 0.466 0.110 0.516 80 D N 4.553 125.140 120.400 0.312 0.000 2.411 80 D HA 0.134 nan 4.640 nan 0.000 0.225 80 D C -0.813 175.640 176.300 0.255 0.000 1.156 80 D CA -1.191 52.953 54.000 0.239 0.000 0.874 80 D CB 0.248 41.168 40.800 0.201 0.000 1.034 80 D HN 0.498 8.988 8.370 0.200 0.000 0.502 81 F N 5.288 125.280 119.950 0.069 0.000 2.819 81 F HA 0.217 nan 4.527 nan 0.000 0.294 81 F C -0.916 174.922 175.800 0.063 0.000 1.166 81 F CA -0.692 57.357 58.000 0.082 0.000 1.374 81 F CB 0.160 39.245 39.000 0.142 0.000 0.956 81 F HN 0.501 9.046 8.300 0.408 0.000 0.509 82 L N -0.689 120.561 121.223 0.046 0.000 2.885 82 L HA 0.225 nan 4.340 nan 0.000 0.251 82 L C -0.847 175.957 176.870 -0.110 0.000 1.071 82 L CA 0.554 55.356 54.840 -0.062 0.000 0.956 82 L CB 2.407 44.365 42.059 -0.170 0.000 1.483 82 L HN -0.070 8.350 8.230 0.045 -0.163 0.525 83 S N -0.579 115.067 115.700 -0.091 0.000 3.581 83 S HA -0.402 nan 4.470 nan 0.000 0.354 83 S C -0.641 173.896 174.600 -0.104 0.000 1.059 83 S CA 1.488 59.618 58.200 -0.118 0.000 1.060 83 S CB -1.830 61.302 63.200 -0.113 0.000 0.908 83 S HN -0.306 8.330 8.310 -0.050 -0.356 0.475 84 S N -1.363 114.259 115.700 -0.130 0.000 3.631 84 S HA -0.397 nan 4.470 nan 0.000 0.366 84 S C -0.385 174.203 174.600 -0.019 0.000 0.993 84 S CA 0.974 59.102 58.200 -0.121 0.000 1.167 84 S CB -1.129 62.071 63.200 -0.001 0.000 0.909 84 S HN 0.406 8.630 8.310 -0.132 0.006 0.478 85 Y N -3.322 116.990 120.300 0.020 0.000 3.689 85 Y HA -0.459 nan 4.550 nan 0.000 0.221 85 Y C -0.064 175.852 175.900 0.027 0.000 1.247 85 Y CA -0.167 57.948 58.100 0.024 0.000 1.671 85 Y CB -2.777 35.707 38.460 0.040 0.000 1.521 85 Y HN -0.208 7.843 8.280 -0.372 0.006 0.632 86 S N -4.727 111.037 115.700 0.106 0.000 3.391 86 S HA -0.480 nan 4.470 nan 0.000 0.283 86 S C -0.463 174.175 174.600 0.063 0.000 1.272 86 S CA 0.243 58.485 58.200 0.070 0.000 0.912 86 S CB -0.687 62.569 63.200 0.093 0.000 1.109 86 S HN 0.246 8.456 8.310 0.039 0.123 0.648 87 A N -0.846 122.008 122.820 0.056 0.000 2.044 87 A HA 0.135 nan 4.320 nan 0.000 0.213 87 A C -0.320 177.269 177.584 0.009 0.000 1.169 87 A CA 1.605 53.674 52.037 0.053 0.000 0.724 87 A CB 0.793 19.838 19.000 0.075 0.000 0.840 87 A HN -0.141 7.894 8.150 0.051 0.146 0.463 88 V N -6.807 113.072 119.914 -0.058 0.000 2.812 88 V HA 0.442 nan 4.120 nan 0.000 0.344 88 V C 0.646 176.670 176.094 -0.118 0.000 1.244 88 V CA -2.688 59.535 62.300 -0.129 0.000 1.447 88 V CB -1.762 29.845 31.823 -0.361 0.000 1.534 88 V HN -0.442 7.709 8.190 -0.065 0.000 0.590 89 N N 3.042 121.711 118.700 -0.052 0.000 2.104 89 N HA -0.276 nan 4.740 nan 0.000 0.190 89 N C 1.279 176.762 175.510 -0.046 0.000 1.024 89 N CA 3.502 56.524 53.050 -0.046 0.000 0.853 89 N CB -0.493 37.986 38.487 -0.013 0.000 1.008 89 N HN 0.079 8.382 8.380 -0.020 0.065 0.424 90 Q N -2.304 117.478 119.800 -0.029 0.000 2.482 90 Q HA -0.058 nan 4.340 nan 0.000 0.209 90 Q C 0.144 176.196 176.000 0.087 0.000 0.961 90 Q CA -0.028 55.770 55.803 -0.008 0.000 0.945 90 Q CB -0.554 28.130 28.738 -0.091 0.000 1.012 90 Q HN -0.103 8.133 8.270 -0.024 0.020 0.515 91 G N -2.108 106.691 108.800 -0.001 0.000 2.690 91 G HA2 -0.392 nan 3.960 nan 0.000 0.686 91 G HA3 -0.392 nan 3.960 nan 0.000 0.686 91 G C -1.473 173.433 174.900 0.009 0.000 1.277 91 G CA -0.687 44.411 45.100 -0.003 0.000 0.799 91 G HN -0.489 7.553 8.290 -0.065 0.209 0.613 92 H N 0.364 119.493 119.070 0.098 0.000 2.848 92 H HA -0.072 nan 4.556 nan 0.000 0.341 92 H C 1.545 176.952 175.328 0.131 0.000 1.060 92 H CA 1.113 57.227 56.048 0.111 0.000 1.444 92 H CB 0.561 30.392 29.762 0.114 0.000 1.446 92 H HN 0.016 8.238 8.280 0.086 0.109 0.583 93 C N 2.170 121.621 119.300 0.252 0.000 3.744 93 C HA -0.339 nan 4.460 nan 0.000 0.290 93 C C 0.037 175.127 174.990 0.167 0.000 1.385 93 C CA 0.439 59.569 59.018 0.188 0.000 2.099 93 C CB -2.778 25.059 27.740 0.162 0.000 1.359 93 C HN 1.081 9.462 8.230 0.251 0.000 0.629 94 H N 4.151 123.280 119.070 0.097 0.000 3.046 94 H HA -0.005 nan 4.556 nan 0.000 0.303 94 H C -0.568 174.803 175.328 0.072 0.000 1.002 94 H CA 0.426 56.522 56.048 0.080 0.000 1.460 94 H CB 0.448 30.249 29.762 0.065 0.000 1.493 94 H HN -0.065 8.377 8.280 0.270 0.000 0.559 95 P HA -0.409 nan 4.420 nan 0.000 0.217 95 P C 1.447 178.825 177.300 0.130 0.000 1.158 95 P CA 3.161 66.265 63.100 0.006 0.000 0.887 95 P CB 0.219 31.868 31.700 -0.085 0.000 0.792 96 K N -2.069 118.503 120.400 0.287 0.000 2.057 96 K HA -0.248 nan 4.320 nan 0.000 0.207 96 K C 2.514 179.223 176.600 0.181 0.000 1.049 96 K CA 3.113 59.548 56.287 0.247 0.000 0.931 96 K CB -0.308 32.364 32.500 0.287 0.000 0.714 96 K HN -0.714 7.735 8.250 0.332 0.000 0.440 97 I N -1.333 119.368 120.570 0.219 0.000 2.286 97 I HA -0.396 nan 4.170 nan 0.000 0.245 97 I C 1.772 177.957 176.117 0.114 0.000 1.104 97 I CA 3.571 64.948 61.300 0.129 0.000 1.397 97 I CB 0.022 38.093 38.000 0.118 0.000 1.072 97 I HN -0.696 7.737 8.210 0.371 0.000 0.417 98 V N 0.882 120.873 119.914 0.129 0.000 2.332 98 V HA -0.552 nan 4.120 nan 0.000 0.248 98 V C 2.050 178.189 176.094 0.074 0.000 1.055 98 V CA 4.883 67.242 62.300 0.098 0.000 1.038 98 V CB -1.183 30.695 31.823 0.091 0.000 0.651 98 V HN 0.406 8.696 8.190 0.167 0.000 0.450 99 N N -0.685 118.058 118.700 0.073 0.000 2.084 99 N HA -0.311 nan 4.740 nan 0.000 0.190 99 N C 1.925 177.462 175.510 0.044 0.000 1.030 99 N CA 3.131 56.212 53.050 0.053 0.000 0.849 99 N CB -0.826 37.692 38.487 0.052 0.000 1.012 99 N HN 0.179 8.612 8.380 0.089 0.000 0.423 100 A N 0.018 122.866 122.820 0.047 0.000 1.908 100 A HA -0.255 nan 4.320 nan 0.000 0.218 100 A C 2.216 179.812 177.584 0.021 0.000 1.181 100 A CA 2.968 55.022 52.037 0.028 0.000 0.627 100 A CB -0.652 18.364 19.000 0.027 0.000 0.818 100 A HN -0.503 7.611 8.150 0.062 0.073 0.445 101 L N -1.836 119.408 121.223 0.035 0.000 2.027 101 L HA -0.341 nan 4.340 nan 0.000 0.206 101 L C 1.783 178.677 176.870 0.039 0.000 1.074 101 L CA 3.218 58.080 54.840 0.037 0.000 0.745 101 L CB -0.133 41.968 42.059 0.070 0.000 0.898 101 L HN -0.262 7.998 8.230 0.050 0.000 0.433 102 K N -2.124 118.302 120.400 0.042 0.000 2.097 102 K HA -0.424 nan 4.320 nan 0.000 0.206 102 K C 2.701 179.318 176.600 0.028 0.000 1.049 102 K CA 3.638 59.947 56.287 0.037 0.000 0.933 102 K CB -0.196 32.326 32.500 0.036 0.000 0.717 102 K HN 0.102 8.380 8.250 0.047 0.000 0.442 103 S N -1.169 114.545 115.700 0.023 0.000 2.371 103 S HA -0.255 nan 4.470 nan 0.000 0.224 103 S C 2.542 177.150 174.600 0.014 0.000 1.029 103 S CA 2.622 60.832 58.200 0.017 0.000 0.978 103 S CB 0.154 63.363 63.200 0.014 0.000 0.833 103 S HN 0.030 8.355 8.310 0.025 0.000 0.466 104 Q N 2.462 122.268 119.800 0.010 0.000 2.167 104 Q HA -0.172 nan 4.340 nan 0.000 0.202 104 Q C 1.983 177.992 176.000 0.014 0.000 0.970 104 Q CA 2.387 58.193 55.803 0.005 0.000 0.855 104 Q CB -0.150 28.580 28.738 -0.014 0.000 0.911 104 Q HN -0.551 7.725 8.270 0.010 0.000 0.438 105 V N -4.996 114.933 119.914 0.025 0.000 2.568 105 V HA -0.245 nan 4.120 nan 0.000 0.253 105 V C 1.215 177.329 176.094 0.033 0.000 1.072 105 V CA 3.118 65.441 62.300 0.038 0.000 1.084 105 V CB -1.281 30.572 31.823 0.051 0.000 0.676 105 V HN -0.121 8.084 8.190 0.025 0.000 0.469 106 D N -0.547 119.868 120.400 0.026 0.000 2.317 106 D HA -0.027 nan 4.640 nan 0.000 0.211 106 D C 0.702 177.013 176.300 0.019 0.000 0.966 106 D CA 1.747 55.760 54.000 0.022 0.000 0.876 106 D CB 0.143 40.954 40.800 0.018 0.000 0.927 106 D HN -0.027 8.332 8.370 0.024 0.025 0.519 107 K N -1.811 118.600 120.400 0.018 0.000 2.161 107 K HA 0.121 nan 4.320 nan 0.000 0.205 107 K C -0.229 176.382 176.600 0.018 0.000 1.035 107 K CA 0.981 57.277 56.287 0.015 0.000 0.970 107 K CB 2.361 34.868 32.500 0.012 0.000 0.866 107 K HN -0.413 7.663 8.250 0.018 0.185 0.461 108 L N -2.665 118.570 121.223 0.020 0.000 2.643 108 L HA 0.162 nan 4.340 nan 0.000 0.256 108 L C -1.730 175.155 176.870 0.026 0.000 0.931 108 L CA 0.099 54.954 54.840 0.024 0.000 0.895 108 L CB 3.680 45.753 42.059 0.023 0.000 1.430 108 L HN -0.331 7.910 8.230 0.018 0.000 0.419 109 T N -0.261 114.317 114.554 0.040 0.000 3.028 109 T HA 0.085 nan 4.350 nan 0.000 0.250 109 T C -1.481 173.252 174.700 0.055 0.000 0.979 109 T CA -0.130 62.004 62.100 0.058 0.000 1.004 109 T CB 1.129 70.059 68.868 0.105 0.000 1.120 109 T HN 0.081 8.346 8.240 0.041 0.000 0.482 110 L N 0.176 121.418 121.223 0.031 0.000 2.588 110 L HA 0.259 nan 4.340 nan 0.000 0.263 110 L C -1.110 175.754 176.870 -0.010 0.000 0.935 110 L CA 0.833 55.659 54.840 -0.025 0.000 0.891 110 L CB 2.353 44.345 42.059 -0.112 0.000 1.318 110 L HN -0.569 7.682 8.230 0.036 0.000 0.409 111 T N 2.787 117.343 114.554 0.004 0.000 2.955 111 T HA 0.193 nan 4.350 nan 0.000 0.251 111 T C -0.479 174.243 174.700 0.037 0.000 1.002 111 T CA -0.508 61.647 62.100 0.090 0.000 0.970 111 T CB -0.058 68.912 68.868 0.170 0.000 1.091 111 T HN 0.267 8.498 8.240 -0.015 0.000 0.495 112 S N 1.262 116.918 115.700 -0.074 0.000 3.646 112 S HA -0.196 nan 4.470 nan 0.000 0.756 112 S C 0.669 175.170 174.600 -0.165 0.000 1.075 112 S CA 0.624 58.729 58.200 -0.158 0.000 1.133 112 S CB -0.278 62.804 63.200 -0.197 0.000 0.627 112 S HN -0.485 7.781 8.310 -0.072 0.000 0.435 113 R N 1.857 122.243 120.500 -0.191 0.000 2.328 113 R HA 0.001 nan 4.340 nan 0.000 0.206 113 R C 0.474 176.597 176.300 -0.294 0.000 0.990 113 R CA 0.400 56.375 56.100 -0.208 0.000 1.085 113 R CB -1.256 28.944 30.300 -0.167 0.000 0.998 113 R HN 0.573 8.733 8.270 -0.182 0.000 0.484 114 A N -0.769 121.793 122.820 -0.430 0.000 2.014 114 A HA -0.104 nan 4.320 nan 0.000 0.218 114 A C -0.664 176.510 177.584 -0.684 0.000 1.163 114 A CA 1.814 53.461 52.037 -0.650 0.000 0.652 114 A CB 0.550 18.956 19.000 -0.990 0.000 0.808 114 A HN -0.318 7.481 8.150 -0.420 0.099 0.449 115 F N -5.792 114.118 119.950 -0.066 0.000 2.654 115 F HA 0.298 nan 4.527 nan 0.000 0.334 115 F C -0.607 175.166 175.800 -0.045 0.000 1.078 115 F CA -1.920 56.077 58.000 -0.005 0.000 0.986 115 F CB 1.707 40.729 39.000 0.037 0.000 1.362 115 F HN -0.742 7.316 8.300 -0.360 0.025 0.498 116 Y N 0.609 121.036 120.300 0.211 0.000 2.335 116 Y HA 0.036 nan 4.550 nan 0.000 0.323 116 Y C -0.042 175.919 175.900 0.101 0.000 1.224 116 Y CA 0.316 58.485 58.100 0.115 0.000 1.241 116 Y CB 0.868 39.379 38.460 0.085 0.000 1.235 116 Y HN 0.167 8.800 8.280 0.588 0.000 0.492 117 N N -0.133 118.714 118.700 0.245 0.000 2.238 117 N HA 0.131 nan 4.740 nan 0.000 0.302 117 N C -0.345 175.248 175.510 0.139 0.000 1.072 117 N CA -1.405 51.734 53.050 0.150 0.000 0.792 117 N CB 2.699 41.243 38.487 0.095 0.000 1.425 117 N HN -0.309 8.225 8.380 0.256 0.000 0.478 118 N N -0.184 118.572 118.700 0.093 0.000 2.364 118 N HA -0.286 nan 4.740 nan 0.000 0.183 118 N C 1.016 176.569 175.510 0.072 0.000 1.022 118 N CA 1.749 54.842 53.050 0.072 0.000 0.883 118 N CB -0.369 38.143 38.487 0.043 0.000 0.965 118 N HN 0.289 8.716 8.380 0.078 0.000 0.438 119 V N -0.320 119.636 119.914 0.069 0.000 2.446 119 V HA -0.142 nan 4.120 nan 0.000 0.244 119 V C 1.770 177.931 176.094 0.112 0.000 1.039 119 V CA 2.540 64.881 62.300 0.067 0.000 1.045 119 V CB -0.486 31.355 31.823 0.030 0.000 0.681 119 V HN -0.328 8.044 8.190 0.065 -0.143 0.459 120 L N 0.311 121.606 121.223 0.119 0.000 1.997 120 L HA -0.419 nan 4.340 nan 0.000 0.216 120 L C 1.694 178.693 176.870 0.215 0.000 1.074 120 L CA 3.293 58.238 54.840 0.175 0.000 0.763 120 L CB -0.654 41.488 42.059 0.139 0.000 0.890 120 L HN 0.051 8.685 8.230 0.098 -0.345 0.434 121 G N -4.466 104.435 108.800 0.168 0.000 2.450 121 G HA2 -0.483 nan 3.960 nan 0.000 0.220 121 G HA3 -0.483 nan 3.960 nan 0.000 0.220 121 G C 0.781 175.753 174.900 0.121 0.000 1.130 121 G CA 2.051 47.235 45.100 0.139 0.000 0.760 121 G HN 0.343 8.730 8.290 0.163 0.000 0.557 122 E N 2.762 123.039 120.200 0.129 0.000 2.072 122 E HA -0.303 nan 4.350 nan 0.000 0.191 122 E C 1.577 178.279 176.600 0.171 0.000 0.985 122 E CA 2.565 59.033 56.400 0.114 0.000 0.801 122 E CB -0.131 29.622 29.700 0.087 0.000 0.750 122 E HN -0.634 7.781 8.360 0.132 0.024 0.452 123 Y N 0.238 120.595 120.300 0.094 0.000 2.145 123 Y HA -0.430 nan 4.550 nan 0.000 0.286 123 Y C 1.734 177.726 175.900 0.154 0.000 1.145 123 Y CA 3.106 61.293 58.100 0.144 0.000 1.148 123 Y CB 0.033 38.554 38.460 0.102 0.000 0.981 123 Y HN -0.451 8.015 8.280 0.309 0.000 0.507 124 E N -1.586 118.568 120.200 -0.077 0.000 2.038 124 E HA -0.558 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 3.459 59.753 56.400 -0.176 0.000 0.803 124 E CB -0.448 29.256 29.700 0.008 0.000 0.750 124 E HN 0.202 8.663 8.360 0.168 0.000 0.448 125 E N -0.677 119.515 120.200 -0.014 0.000 2.085 125 E HA -0.356 nan 4.350 nan 0.000 0.194 125 E C 2.224 178.835 176.600 0.018 0.000 0.994 125 E CA 2.901 59.306 56.400 0.010 0.000 0.801 125 E CB -0.029 29.695 29.700 0.041 0.000 0.743 125 E HN -0.405 7.973 8.360 0.029 0.000 0.453 126 Y N 0.204 120.437 120.300 -0.112 0.000 2.089 126 Y HA -0.319 nan 4.550 nan 0.000 0.282 126 Y C 1.832 177.630 175.900 -0.171 0.000 1.139 126 Y CA 2.361 60.391 58.100 -0.117 0.000 1.123 126 Y CB 0.095 38.515 38.460 -0.067 0.000 0.980 126 Y HN -0.584 7.693 8.280 0.136 0.085 0.493 127 I N -2.020 118.289 120.570 -0.435 0.000 2.315 127 I HA -0.529 nan 4.170 nan 0.000 0.248 127 I C 1.336 177.335 176.117 -0.196 0.000 1.117 127 I CA 3.364 64.405 61.300 -0.432 0.000 1.404 127 I CB 0.097 37.834 38.000 -0.440 0.000 1.071 127 I HN 0.317 8.309 8.210 -0.364 0.000 0.419 128 T N -0.670 113.792 114.554 -0.153 0.000 2.821 128 T HA -0.342 nan 4.350 nan 0.000 0.267 128 T C 2.211 176.879 174.700 -0.052 0.000 1.046 128 T CA 4.060 66.141 62.100 -0.032 0.000 1.139 128 T CB -0.798 68.066 68.868 -0.007 0.000 0.871 128 T HN 0.214 8.341 8.240 -0.188 0.000 0.454 129 K N 1.014 121.340 120.400 -0.123 0.000 2.103 129 K HA -0.187 nan 4.320 nan 0.000 0.204 129 K C 1.931 178.373 176.600 -0.262 0.000 1.052 129 K CA 2.457 58.659 56.287 -0.142 0.000 0.945 129 K CB -0.256 32.187 32.500 -0.096 0.000 0.722 129 K HN -0.585 7.588 8.250 -0.128 0.000 0.443 130 L N -0.801 120.155 121.223 -0.445 0.000 2.017 130 L HA -0.234 nan 4.340 nan 0.000 0.208 130 L C 1.235 177.608 176.870 -0.829 0.000 1.073 130 L CA 2.954 57.334 54.840 -0.765 0.000 0.745 130 L CB 0.304 41.654 42.059 -1.183 0.000 0.894 130 L HN -0.314 7.646 8.230 -0.449 0.000 0.432 131 F N -5.850 113.889 119.950 -0.352 0.000 2.765 131 F HA 0.085 nan 4.527 nan 0.000 0.302 131 F C -0.424 175.275 175.800 -0.168 0.000 1.111 131 F CA 0.379 58.253 58.000 -0.211 0.000 1.359 131 F CB 0.081 39.033 39.000 -0.080 0.000 1.097 131 F HN -0.383 7.777 8.300 -0.233 0.000 0.577 132 N N -1.708 116.939 118.700 -0.088 0.000 2.746 132 N HA -0.415 nan 4.740 nan 0.000 0.250 132 N C -1.787 173.516 175.510 -0.346 0.000 1.055 132 N CA 0.446 53.379 53.050 -0.196 0.000 0.699 132 N CB -0.545 37.790 38.487 -0.253 0.000 0.919 132 N HN -0.352 7.786 8.380 -0.117 0.171 0.548 133 Y N -2.540 117.737 120.300 -0.038 0.000 2.536 133 Y HA 0.219 nan 4.550 nan 0.000 0.347 133 Y C -0.177 175.748 175.900 0.041 0.000 1.000 133 Y CA -0.926 57.136 58.100 -0.062 0.000 1.051 133 Y CB 1.843 40.247 38.460 -0.093 0.000 1.259 133 Y HN -0.067 8.282 8.280 0.115 0.000 0.468 134 H N 0.987 120.122 119.070 0.107 0.000 2.290 134 H HA -0.195 nan 4.556 nan 0.000 0.298 134 H C 0.095 175.445 175.328 0.037 0.000 1.087 134 H CA 2.923 58.999 56.048 0.047 0.000 1.291 134 H CB 0.825 30.611 29.762 0.039 0.000 1.369 134 H HN 0.154 8.735 8.280 0.060 -0.265 0.492 135 K N -5.419 115.088 120.400 0.179 0.000 2.439 135 K HA 0.367 nan 4.320 nan 0.000 0.260 135 K C -2.035 174.575 176.600 0.018 0.000 1.032 135 K CA -1.349 54.986 56.287 0.080 0.000 0.882 135 K CB 4.844 37.389 32.500 0.076 0.000 1.420 135 K HN -0.443 7.915 8.250 0.181 0.000 0.455 136 V N 0.011 119.924 119.914 -0.002 0.000 2.841 136 V HA 0.606 nan 4.120 nan 0.000 0.310 136 V C -2.428 173.675 176.094 0.015 0.000 1.090 136 V CA -1.544 60.737 62.300 -0.031 0.000 0.930 136 V CB 2.433 34.216 31.823 -0.066 0.000 1.014 136 V HN -0.235 7.965 8.190 0.016 0.000 0.425 137 L N 7.655 128.887 121.223 0.015 0.000 2.294 137 L HA 0.738 nan 4.340 nan 0.000 0.283 137 L C -2.373 174.548 176.870 0.085 0.000 1.015 137 L CA -4.308 50.568 54.840 0.060 0.000 0.831 137 L CB 1.892 43.987 42.059 0.060 0.000 1.217 137 L HN 0.529 8.746 8.230 -0.023 0.000 0.420 138 P HA 0.456 nan 4.420 nan 0.000 0.286 138 P C -1.747 175.616 177.300 0.105 0.000 1.269 138 P CA -0.583 62.601 63.100 0.140 0.000 0.787 138 P CB 0.786 32.588 31.700 0.169 0.000 0.920 139 M N 0.670 120.333 119.600 0.105 0.000 2.907 139 M HA 0.423 nan 4.480 nan 0.000 0.282 139 M C -0.304 176.060 176.300 0.107 0.000 1.259 139 M CA -1.727 53.632 55.300 0.098 0.000 0.753 139 M CB 4.110 36.774 32.600 0.106 0.000 1.744 139 M HN 0.337 8.594 8.290 0.111 0.099 0.434 140 N N 0.862 119.622 118.700 0.101 0.000 2.607 140 N HA 0.216 nan 4.740 nan 0.000 0.207 140 N C 0.288 175.842 175.510 0.073 0.000 1.040 140 N CA 1.478 54.588 53.050 0.099 0.000 0.947 140 N CB 1.921 40.455 38.487 0.079 0.000 1.293 140 N HN 0.134 8.801 8.380 0.091 -0.232 0.446 141 T N -3.556 111.033 114.554 0.059 0.000 2.936 141 T HA 0.268 nan 4.350 nan 0.000 0.282 141 T C 1.286 176.027 174.700 0.068 0.000 1.003 141 T CA -1.664 60.468 62.100 0.053 0.000 1.005 141 T CB 3.022 71.911 68.868 0.034 0.000 1.097 141 T HN -0.508 8.036 8.240 0.061 -0.266 0.532 142 G N -0.406 108.435 108.800 0.069 0.000 2.421 142 G HA2 -0.259 nan 3.960 nan 0.000 0.216 142 G HA3 -0.259 nan 3.960 nan 0.000 0.216 142 G C 0.894 175.864 174.900 0.117 0.000 1.171 142 G CA 2.320 47.468 45.100 0.080 0.000 0.775 142 G HN 0.460 8.788 8.290 0.064 0.000 0.543 143 V N 1.340 121.316 119.914 0.103 0.000 2.332 143 V HA -0.383 nan 4.120 nan 0.000 0.248 143 V C 2.275 178.503 176.094 0.224 0.000 1.055 143 V CA 2.523 64.922 62.300 0.165 0.000 1.038 143 V CB -0.804 31.018 31.823 -0.001 0.000 0.651 143 V HN -0.056 8.169 8.190 0.058 0.000 0.450 144 E N -0.093 120.191 120.200 0.141 0.000 2.118 144 E HA -0.440 nan 4.350 nan 0.000 0.195 144 E C 2.214 178.907 176.600 0.154 0.000 0.992 144 E CA 3.084 59.575 56.400 0.151 0.000 0.804 144 E CB -0.526 29.242 29.700 0.113 0.000 0.741 144 E HN -0.573 7.841 8.360 0.101 0.007 0.458 145 A N -0.788 122.098 122.820 0.111 0.000 1.898 145 A HA -0.175 nan 4.320 nan 0.000 0.216 145 A C 2.194 179.782 177.584 0.006 0.000 1.181 145 A CA 2.989 55.055 52.037 0.049 0.000 0.620 145 A CB -0.866 18.141 19.000 0.011 0.000 0.819 145 A HN -0.414 7.698 8.150 0.107 0.103 0.442 146 G N -1.631 107.203 108.800 0.057 0.000 2.421 146 G HA2 -0.389 nan 3.960 nan 0.000 0.216 146 G HA3 -0.389 nan 3.960 nan 0.000 0.216 146 G C 1.526 176.387 174.900 -0.065 0.000 1.171 146 G CA 2.138 47.160 45.100 -0.130 0.000 0.775 146 G HN -0.129 8.170 8.290 0.152 0.083 0.543 147 E N 1.283 121.647 120.200 0.273 0.000 2.085 147 E HA -0.362 nan 4.350 nan 0.000 0.194 147 E C 2.702 179.350 176.600 0.080 0.000 0.994 147 E CA 3.516 60.077 56.400 0.269 0.000 0.801 147 E CB -0.374 29.497 29.700 0.285 0.000 0.743 147 E HN 0.330 8.806 8.360 0.371 0.107 0.453 148 T N 1.900 116.471 114.554 0.028 0.000 2.746 148 T HA -0.238 nan 4.350 nan 0.000 0.267 148 T C 1.812 176.415 174.700 -0.162 0.000 1.039 148 T CA 4.548 66.559 62.100 -0.149 0.000 1.142 148 T CB -0.625 68.233 68.868 -0.017 0.000 0.866 148 T HN -0.059 8.233 8.240 0.098 0.007 0.444 149 A N 1.064 123.796 122.820 -0.146 0.000 1.902 149 A HA -0.237 nan 4.320 nan 0.000 0.217 149 A C 1.580 179.068 177.584 -0.159 0.000 1.181 149 A CA 3.364 55.285 52.037 -0.193 0.000 0.623 149 A CB -0.877 17.961 19.000 -0.271 0.000 0.818 149 A HN -0.007 7.981 8.150 -0.126 0.086 0.443 150 C N -1.634 117.595 119.300 -0.118 0.000 2.425 150 C HA -0.371 nan 4.460 nan 0.000 0.277 150 C C 2.367 177.382 174.990 0.042 0.000 1.280 150 C CA 4.384 63.400 59.018 -0.003 0.000 1.744 150 C CB -1.875 25.964 27.740 0.166 0.000 1.989 150 C HN 0.081 8.232 8.230 -0.133 0.000 0.491 151 K N -0.175 120.226 120.400 0.003 0.000 2.097 151 K HA -0.275 nan 4.320 nan 0.000 0.205 151 K C 2.369 178.964 176.600 -0.008 0.000 1.050 151 K CA 3.297 59.582 56.287 -0.004 0.000 0.938 151 K CB -0.344 32.090 32.500 -0.111 0.000 0.718 151 K HN -0.149 7.995 8.250 -0.030 0.088 0.442 152 L N -0.492 120.695 121.223 -0.060 0.000 2.017 152 L HA -0.286 nan 4.340 nan 0.000 0.208 152 L C 2.015 178.910 176.870 0.041 0.000 1.073 152 L CA 2.273 57.097 54.840 -0.026 0.000 0.745 152 L CB -1.434 40.570 42.059 -0.091 0.000 0.894 152 L HN 0.152 8.136 8.230 -0.107 0.182 0.432 153 A N -1.190 121.624 122.820 -0.010 0.000 1.883 153 A HA -0.419 nan 4.320 nan 0.000 0.217 153 A C 2.343 179.988 177.584 0.101 0.000 1.186 153 A CA 3.434 55.490 52.037 0.031 0.000 0.624 153 A CB -0.801 18.169 19.000 -0.050 0.000 0.822 153 A HN 0.602 8.607 8.150 -0.062 0.108 0.444 154 R N -1.879 118.647 120.500 0.043 0.000 2.070 154 R HA -0.348 nan 4.340 nan 0.000 0.233 154 R C 2.255 178.510 176.300 -0.074 0.000 1.137 154 R CA 3.445 59.511 56.100 -0.057 0.000 0.945 154 R CB -0.117 30.251 30.300 0.113 0.000 0.845 154 R HN -0.067 8.235 8.270 0.053 0.000 0.430 155 K N -0.218 120.262 120.400 0.134 0.000 2.063 155 K HA -0.338 nan 4.320 nan 0.000 0.208 155 K C 2.028 178.727 176.600 0.166 0.000 1.048 155 K CA 3.155 59.567 56.287 0.209 0.000 0.928 155 K CB -0.420 32.182 32.500 0.169 0.000 0.713 155 K HN -0.106 8.220 8.250 0.128 0.000 0.442 156 W N -0.828 120.457 121.300 -0.025 0.000 2.381 156 W HA -0.277 nan 4.660 nan 0.000 0.301 156 W C 1.834 178.315 176.519 -0.063 0.000 1.205 156 W CA 3.806 61.133 57.345 -0.030 0.000 1.285 156 W CB 0.103 29.537 29.460 -0.043 0.000 1.133 156 W HN 0.366 8.609 8.180 0.291 0.111 0.521 157 G N -2.017 106.745 108.800 -0.063 0.000 2.440 157 G HA2 -0.470 nan 3.960 nan 0.000 0.218 157 G HA3 -0.470 nan 3.960 nan 0.000 0.218 157 G C 1.088 175.760 174.900 -0.380 0.000 1.154 157 G CA 2.480 47.375 45.100 -0.342 0.000 0.767 157 G HN 0.323 8.508 8.290 0.130 0.183 0.552 158 Y N 1.088 121.332 120.300 -0.094 0.000 2.201 158 Y HA -0.147 nan 4.550 nan 0.000 0.292 158 Y C 2.840 178.653 175.900 -0.145 0.000 1.119 158 Y CA 2.245 60.282 58.100 -0.105 0.000 1.127 158 Y CB -0.352 38.080 38.460 -0.046 0.000 1.019 158 Y HN -0.192 7.890 8.280 -0.316 0.009 0.514 159 T N -5.920 108.654 114.554 0.033 0.000 2.942 159 T HA -0.136 nan 4.350 nan 0.000 0.265 159 T C 1.304 175.912 174.700 -0.153 0.000 1.062 159 T CA 2.124 64.204 62.100 -0.034 0.000 1.139 159 T CB 0.151 69.030 68.868 0.019 0.000 0.883 159 T HN -0.006 8.274 8.240 0.067 0.000 0.468 160 V N 1.299 120.996 119.914 -0.362 0.000 2.806 160 V HA 0.061 nan 4.120 nan 0.000 0.239 160 V C 1.502 177.244 176.094 -0.586 0.000 1.113 160 V CA 1.747 63.752 62.300 -0.492 0.000 1.137 160 V CB 0.908 32.311 31.823 -0.700 0.000 0.865 160 V HN 0.041 7.858 8.190 -0.442 0.108 0.482 161 K N -0.379 119.492 120.400 -0.881 0.000 2.155 161 K HA -0.061 nan 4.320 nan 0.000 0.203 161 K C 1.004 177.423 176.600 -0.302 0.000 1.052 161 K CA 1.188 57.091 56.287 -0.641 0.000 0.948 161 K CB 1.140 33.191 32.500 -0.749 0.000 0.728 161 K HN 0.016 7.600 8.250 -1.110 0.000 0.448 162 G N -2.384 106.276 108.800 -0.233 0.000 2.134 162 G HA2 -0.370 nan 3.960 nan 0.000 0.209 162 G HA3 -0.370 nan 3.960 nan 0.000 0.209 162 G C 0.061 174.938 174.900 -0.038 0.000 0.993 162 G CA -0.260 44.776 45.100 -0.106 0.000 0.669 162 G HN -0.440 7.682 8.290 -0.280 0.000 0.519 163 I N 0.535 121.094 120.570 -0.019 0.000 2.752 163 I HA -0.287 nan 4.170 nan 0.000 0.287 163 I C -0.680 175.545 176.117 0.181 0.000 1.188 163 I CA 0.899 62.239 61.300 0.068 0.000 1.427 163 I CB 0.395 38.412 38.000 0.029 0.000 1.365 163 I HN -0.163 7.990 8.210 -0.095 0.000 0.585 164 Q N 6.738 126.596 119.800 0.097 0.000 2.364 164 Q HA -0.086 nan 4.340 nan 0.000 0.267 164 Q C -0.026 175.935 176.000 -0.065 0.000 0.999 164 Q CA 0.056 55.859 55.803 0.001 0.000 0.886 164 Q CB 1.343 30.067 28.738 -0.024 0.000 1.243 164 Q HN 0.372 8.689 8.270 0.077 0.000 0.415 165 K N 7.106 127.254 120.400 -0.419 0.000 2.441 165 K HA -0.278 nan 4.320 nan 0.000 0.273 165 K C -1.146 174.972 176.600 -0.803 0.000 1.090 165 K CA 1.997 57.642 56.287 -1.069 0.000 1.158 165 K CB -0.904 30.884 32.500 -1.188 0.000 0.847 165 K HN 0.544 8.587 8.250 -0.345 0.000 0.483 166 Y N -3.299 116.848 120.300 -0.255 0.000 4.569 166 Y HA -0.358 nan 4.550 nan 0.000 0.237 166 Y C -0.333 175.679 175.900 0.187 0.000 1.090 166 Y CA 0.648 58.806 58.100 0.097 0.000 2.052 166 Y CB -2.977 35.476 38.460 -0.011 0.000 1.621 166 Y HN 0.401 7.944 8.280 -1.228 0.000 0.682 167 K N -3.835 116.775 120.400 0.349 0.000 2.358 167 K HA 0.100 nan 4.320 nan 0.000 0.200 167 K C -0.614 176.120 176.600 0.222 0.000 1.030 167 K CA -0.644 55.780 56.287 0.229 0.000 1.097 167 K CB 0.683 33.269 32.500 0.144 0.000 0.862 167 K HN -0.307 8.148 8.250 0.418 0.046 0.534 168 A N 0.247 123.239 122.820 0.286 0.000 2.425 168 A HA -0.014 nan 4.320 nan 0.000 0.249 168 A C -0.866 176.806 177.584 0.147 0.000 1.084 168 A CA 0.335 52.431 52.037 0.098 0.000 0.781 168 A CB 0.717 19.588 19.000 -0.215 0.000 1.019 168 A HN -0.728 7.663 8.150 0.513 0.067 0.490 169 K N 1.094 121.568 120.400 0.123 0.000 2.385 169 K HA 0.685 nan 4.320 nan 0.000 0.248 169 K C -1.433 175.256 176.600 0.148 0.000 0.955 169 K CA -2.091 54.306 56.287 0.183 0.000 0.816 169 K CB 3.250 35.850 32.500 0.167 0.000 1.250 169 K HN 0.529 8.829 8.250 0.082 0.000 0.434 170 I N 0.832 121.527 120.570 0.209 0.000 2.465 170 I HA 0.657 nan 4.170 nan 0.000 0.291 170 I C -1.295 174.766 176.117 -0.093 0.000 1.014 170 I CA -1.481 59.799 61.300 -0.034 0.000 1.093 170 I CB 2.573 40.473 38.000 -0.166 0.000 1.267 170 I HN 0.593 9.042 8.210 0.398 0.000 0.431 171 V N 5.769 125.589 119.914 -0.157 0.000 2.539 171 V HA 0.655 nan 4.120 nan 0.000 0.292 171 V C -1.314 174.688 176.094 -0.153 0.000 1.045 171 V CA -0.755 61.563 62.300 0.029 0.000 0.945 171 V CB 0.615 32.513 31.823 0.126 0.000 0.993 171 V HN 0.608 8.717 8.190 -0.135 0.000 0.464 172 F N 3.438 123.512 119.950 0.206 0.000 2.603 172 F HA 0.727 nan 4.527 nan 0.000 0.317 172 F C -1.878 174.087 175.800 0.275 0.000 1.066 172 F CA -1.988 56.087 58.000 0.126 0.000 0.941 172 F CB 4.785 43.794 39.000 0.014 0.000 1.291 172 F HN 0.988 9.448 8.300 0.432 0.099 0.472 173 A N -0.684 122.400 122.820 0.441 0.000 2.305 173 A HA 0.695 nan 4.320 nan 0.000 0.322 173 A C -1.444 176.302 177.584 0.269 0.000 1.187 173 A CA -2.161 50.129 52.037 0.422 0.000 0.825 173 A CB 1.208 20.552 19.000 0.573 0.000 1.164 173 A HN 0.610 8.961 8.150 0.334 0.000 0.498 174 A N 2.428 125.381 122.820 0.221 0.000 2.531 174 A HA -0.178 nan 4.320 nan 0.000 0.236 174 A C 0.422 178.058 177.584 0.087 0.000 1.062 174 A CA 1.163 53.283 52.037 0.138 0.000 0.760 174 A CB -0.273 18.794 19.000 0.111 0.000 0.995 174 A HN 0.509 8.804 8.150 0.242 0.000 0.501 175 G N 1.954 110.792 108.800 0.064 0.000 2.175 175 G HA2 -0.367 nan 3.960 nan 0.000 0.244 175 G HA3 -0.367 nan 3.960 nan 0.000 0.244 175 G C -1.104 173.826 174.900 0.051 0.000 0.982 175 G CA -0.163 44.956 45.100 0.031 0.000 0.641 175 G HN 0.244 8.582 8.290 0.080 0.000 0.527 176 N N -0.355 118.396 118.700 0.086 0.000 2.416 176 N HA -0.204 nan 4.740 nan 0.000 0.246 176 N C -1.694 173.967 175.510 0.251 0.000 1.260 176 N CA 0.445 53.581 53.050 0.143 0.000 0.897 176 N CB 0.898 39.510 38.487 0.210 0.000 1.110 176 N HN -0.661 7.711 8.380 0.101 0.069 0.439 177 F N 2.136 122.149 119.950 0.104 0.000 2.653 177 F HA 0.262 nan 4.527 nan 0.000 0.327 177 F C -1.701 174.201 175.800 0.169 0.000 1.195 177 F CA -0.113 57.924 58.000 0.062 0.000 0.993 177 F CB 2.615 41.609 39.000 -0.010 0.000 1.259 177 F HN -0.184 8.515 8.300 0.284 -0.229 0.478 178 W N 4.465 125.398 121.300 -0.612 0.000 2.252 178 W HA 0.306 nan 4.660 nan 0.000 0.338 178 W C -2.403 173.799 176.519 -0.528 0.000 0.914 178 W CA -1.362 55.725 57.345 -0.430 0.000 1.754 178 W CB 0.830 30.172 29.460 -0.198 0.000 1.135 178 W HN 0.267 8.003 8.180 -0.740 0.000 0.531 179 G N -1.596 106.552 108.800 -1.086 0.000 2.357 179 G HA2 -0.258 nan 3.960 nan 0.000 0.289 179 G HA3 -0.258 nan 3.960 nan 0.000 0.289 179 G C -1.957 172.496 174.900 -0.745 0.000 1.302 179 G CA -0.504 44.145 45.100 -0.752 0.000 0.936 179 G HN -0.721 6.415 8.290 -1.924 0.000 0.513 180 R N -2.163 118.073 120.500 -0.439 0.000 2.596 180 R HA 0.281 nan 4.340 nan 0.000 0.369 180 R C -0.755 175.350 176.300 -0.326 0.000 1.042 180 R CA -0.399 55.498 56.100 -0.339 0.000 1.120 180 R CB 1.161 31.334 30.300 -0.211 0.000 1.353 180 R HN 0.198 8.265 8.270 -0.338 0.000 0.564 181 T N -2.701 111.645 114.554 -0.345 0.000 2.828 181 T HA 0.102 nan 4.350 nan 0.000 0.290 181 T C 1.594 176.150 174.700 -0.240 0.000 1.019 181 T CA -1.142 60.809 62.100 -0.249 0.000 1.031 181 T CB 1.381 70.139 68.868 -0.184 0.000 1.001 181 T HN -0.673 7.302 8.240 -0.442 0.000 0.531 182 L N 1.514 122.650 121.223 -0.146 0.000 2.043 182 L HA -0.301 nan 4.340 nan 0.000 0.212 182 L C 1.917 178.774 176.870 -0.022 0.000 1.075 182 L CA 3.068 57.867 54.840 -0.069 0.000 0.752 182 L CB -0.555 41.475 42.059 -0.049 0.000 0.891 182 L HN 0.474 8.627 8.230 -0.129 0.000 0.432 183 S N -1.060 114.627 115.700 -0.023 0.000 2.368 183 S HA -0.382 nan 4.470 nan 0.000 0.225 183 S C 1.629 176.235 174.600 0.010 0.000 1.030 183 S CA 3.675 61.954 58.200 0.133 0.000 0.999 183 S CB -0.463 62.914 63.200 0.295 0.000 0.844 183 S HN 0.183 8.473 8.310 -0.034 0.000 0.459 184 A N 0.743 123.207 122.820 -0.593 0.000 1.877 184 A HA -0.192 nan 4.320 nan 0.000 0.216 184 A C 2.291 179.428 177.584 -0.745 0.000 1.186 184 A CA 2.717 53.908 52.037 -1.410 0.000 0.620 184 A CB -0.542 17.425 19.000 -1.721 0.000 0.822 184 A HN -0.675 7.086 8.150 -0.512 0.082 0.443 185 I N -6.073 114.267 120.570 -0.384 0.000 2.830 185 I HA -0.320 nan 4.170 nan 0.000 0.263 185 I C 1.957 178.043 176.117 -0.052 0.000 1.230 185 I CA 2.941 64.159 61.300 -0.137 0.000 1.480 185 I CB -0.533 37.483 38.000 0.026 0.000 1.095 185 I HN 0.133 8.131 8.210 -0.353 0.000 0.455 186 S N 2.460 118.164 115.700 0.005 0.000 2.423 186 S HA -0.170 nan 4.470 nan 0.000 0.231 186 S C 0.867 175.444 174.600 -0.038 0.000 1.014 186 S CA 3.265 61.484 58.200 0.031 0.000 0.965 186 S CB -0.284 63.040 63.200 0.207 0.000 0.785 186 S HN -0.044 8.115 8.310 0.005 0.154 0.495 187 S N -1.871 113.757 115.700 -0.119 0.000 2.575 187 S HA 0.045 nan 4.470 nan 0.000 0.215 187 S C -0.228 174.252 174.600 -0.202 0.000 0.966 187 S CA 0.133 58.127 58.200 -0.343 0.000 0.911 187 S CB 0.558 63.029 63.200 -1.215 0.000 0.780 187 S HN -0.620 7.466 8.310 -0.168 0.123 0.514 188 S N 1.600 117.218 115.700 -0.136 0.000 2.565 188 S HA -0.025 nan 4.470 nan 0.000 0.276 188 S C 0.868 175.506 174.600 0.062 0.000 1.326 188 S CA 0.102 58.310 58.200 0.012 0.000 1.045 188 S CB 1.007 64.270 63.200 0.105 0.000 0.918 188 S HN -0.609 7.403 8.310 -0.161 0.201 0.505 189 T N -1.193 113.436 114.554 0.124 0.000 3.092 189 T HA 0.227 nan 4.350 nan 0.000 0.258 189 T C -0.461 174.382 174.700 0.238 0.000 1.031 189 T CA -1.248 60.943 62.100 0.152 0.000 0.925 189 T CB -0.122 68.793 68.868 0.078 0.000 1.036 189 T HN 0.101 8.410 8.240 0.116 0.000 0.544 190 D N 3.347 123.879 120.400 0.221 0.000 2.359 190 D HA 0.429 nan 4.640 nan 0.000 0.230 190 D C -0.573 175.622 176.300 -0.175 0.000 1.118 190 D CA -3.224 50.816 54.000 0.068 0.000 0.844 190 D CB 1.441 42.291 40.800 0.084 0.000 1.059 190 D HN -0.536 7.898 8.370 0.237 0.078 0.493 191 P HA -0.217 nan 4.420 nan 0.000 0.217 191 P C 0.963 177.930 177.300 -0.555 0.000 1.148 191 P CA 2.083 64.689 63.100 -0.823 0.000 0.828 191 P CB 0.273 31.746 31.700 -0.379 0.000 0.783 192 T N -1.333 113.065 114.554 -0.259 0.000 2.881 192 T HA -0.186 nan 4.350 nan 0.000 0.270 192 T C 1.421 176.107 174.700 -0.025 0.000 1.068 192 T CA 3.242 65.265 62.100 -0.129 0.000 1.131 192 T CB -0.536 68.288 68.868 -0.074 0.000 0.871 192 T HN -0.526 7.779 8.240 -0.198 -0.185 0.479 193 S N 1.638 117.326 115.700 -0.020 0.000 2.421 193 S HA -0.072 nan 4.470 nan 0.000 0.224 193 S C 1.118 175.898 174.600 0.299 0.000 1.035 193 S CA 2.216 60.496 58.200 0.134 0.000 0.953 193 S CB 0.979 64.268 63.200 0.148 0.000 0.810 193 S HN -0.176 7.940 8.310 -0.101 0.133 0.497 194 Y N -2.343 118.085 120.300 0.214 0.000 2.507 194 Y HA 0.211 nan 4.550 nan 0.000 0.263 194 Y C -1.051 175.065 175.900 0.360 0.000 1.093 194 Y CA -2.512 55.781 58.100 0.321 0.000 1.285 194 Y CB 0.529 38.919 38.460 -0.118 0.000 1.115 194 Y HN -0.874 7.214 8.280 -0.319 0.000 0.533 195 D N 2.960 123.244 120.400 -0.194 0.000 2.487 195 D HA -0.217 nan 4.640 nan 0.000 0.243 195 D C 0.953 177.064 176.300 -0.314 0.000 1.154 195 D CA 1.988 55.910 54.000 -0.129 0.000 0.876 195 D CB -0.090 40.542 40.800 -0.281 0.000 1.161 195 D HN -0.202 7.715 8.370 -0.577 0.107 0.478 196 G N 5.347 114.031 108.800 -0.194 0.000 2.176 196 G HA2 -0.372 nan 3.960 nan 0.000 0.253 196 G HA3 -0.372 nan 3.960 nan 0.000 0.253 196 G C -0.472 174.150 174.900 -0.463 0.000 0.979 196 G CA 0.200 45.063 45.100 -0.395 0.000 0.641 196 G HN 0.367 8.674 8.290 0.029 0.000 0.530 197 F N 3.094 123.093 119.950 0.082 0.000 2.611 197 F HA 0.064 nan 4.527 nan 0.000 0.321 197 F C 0.776 176.416 175.800 -0.267 0.000 1.208 197 F CA -2.237 55.755 58.000 -0.014 0.000 1.249 197 F CB -1.990 37.065 39.000 0.091 0.000 1.514 197 F HN -0.393 7.919 8.300 0.114 0.056 0.561 198 G N 2.336 111.042 108.800 -0.157 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 -2.418 172.076 174.900 -0.676 0.000 1.339 198 G CA -0.833 44.088 45.100 -0.298 0.000 0.916 198 G HN -0.614 7.558 8.290 -0.087 0.066 0.559 199 P HA -0.038 nan 4.420 nan 0.000 0.266 199 P C -1.480 175.469 177.300 -0.586 0.000 1.195 199 P CA -0.003 62.816 63.100 -0.468 0.000 0.768 199 P CB 0.573 32.151 31.700 -0.205 0.000 0.838 200 F N -0.643 119.289 119.950 -0.031 0.000 2.408 200 F HA 0.176 nan 4.527 nan 0.000 0.325 200 F C 0.225 175.958 175.800 -0.111 0.000 1.082 200 F CA -1.586 56.379 58.000 -0.058 0.000 1.032 200 F CB 0.977 39.939 39.000 -0.063 0.000 1.259 200 F HN -0.116 8.105 8.300 -0.131 0.000 0.503 201 M N 3.504 123.119 119.600 0.025 0.000 2.268 201 M HA 0.174 nan 4.480 nan 0.000 0.349 201 M C -2.047 174.073 176.300 -0.301 0.000 1.485 201 M CA -2.635 52.528 55.300 -0.227 0.000 1.094 201 M CB -0.035 32.290 32.600 -0.458 0.000 1.843 201 M HN 0.246 8.610 8.290 0.124 0.000 0.460 202 P HA 0.089 nan 4.420 nan 0.000 0.276 202 P C 0.064 177.275 177.300 -0.149 0.000 1.252 202 P CA -0.188 62.845 63.100 -0.112 0.000 0.802 202 P CB 0.521 32.197 31.700 -0.040 0.000 1.035 203 G N -1.035 107.786 108.800 0.035 0.000 2.176 203 G HA2 -0.320 nan 3.960 nan 0.000 0.253 203 G HA3 -0.320 nan 3.960 nan 0.000 0.253 203 G C -0.970 174.213 174.900 0.471 0.000 0.979 203 G CA 0.192 45.400 45.100 0.180 0.000 0.641 203 G HN 0.542 8.870 8.290 0.063 0.000 0.530 204 F N 0.044 120.118 119.950 0.207 0.000 2.332 204 F HA 0.424 nan 4.527 nan 0.000 0.368 204 F C -0.945 175.005 175.800 0.249 0.000 1.110 204 F CA -3.188 55.001 58.000 0.314 0.000 1.087 204 F CB -0.219 38.914 39.000 0.222 0.000 1.235 204 F HN -0.610 7.804 8.300 0.272 0.049 0.470 205 D N 4.776 125.440 120.400 0.441 0.000 2.168 205 D HA 0.315 nan 4.640 nan 0.000 0.246 205 D C -1.537 174.946 176.300 0.305 0.000 1.050 205 D CA -0.693 53.473 54.000 0.277 0.000 0.857 205 D CB 2.517 43.424 40.800 0.179 0.000 1.169 205 D HN 0.591 9.236 8.370 0.459 0.000 0.453 206 I N 1.474 122.173 120.570 0.215 0.000 2.474 206 I HA 0.662 nan 4.170 nan 0.000 0.294 206 I C -0.648 175.561 176.117 0.154 0.000 1.005 206 I CA -0.946 60.483 61.300 0.215 0.000 1.113 206 I CB 2.539 40.630 38.000 0.152 0.000 1.289 206 I HN -0.017 8.289 8.210 0.160 0.000 0.436 207 I N 1.113 121.790 120.570 0.178 0.000 3.042 207 I HA 0.721 nan 4.170 nan 0.000 0.310 207 I C -2.799 173.411 176.117 0.154 0.000 1.117 207 I CA -3.691 57.681 61.300 0.120 0.000 1.003 207 I CB 2.093 40.130 38.000 0.062 0.000 1.228 207 I HN 0.749 9.111 8.210 0.252 0.000 0.443 208 P HA -0.022 nan 4.420 nan 0.000 0.269 208 P C -1.916 175.494 177.300 0.184 0.000 1.215 208 P CA -0.210 62.962 63.100 0.121 0.000 0.780 208 P CB 0.313 32.047 31.700 0.057 0.000 0.898 209 Y N 2.997 123.324 120.300 0.045 0.000 2.301 209 Y HA -0.227 nan 4.550 nan 0.000 0.328 209 Y C 0.151 175.949 175.900 -0.171 0.000 1.242 209 Y CA 0.074 58.186 58.100 0.020 0.000 1.323 209 Y CB 0.840 39.311 38.460 0.018 0.000 1.266 209 Y HN -0.113 8.328 8.280 0.268 0.000 0.527 210 N N 2.642 120.582 118.700 -1.267 0.000 2.738 210 N HA -0.368 nan 4.740 nan 0.000 0.249 210 N C -1.953 173.196 175.510 -0.601 0.000 1.047 210 N CA 0.829 52.976 53.050 -1.504 0.000 0.707 210 N CB -0.538 37.364 38.487 -0.976 0.000 0.937 210 N HN 0.436 7.865 8.380 -1.584 0.000 0.545 211 D N -1.285 118.965 120.400 -0.250 0.000 2.346 211 D HA 0.130 nan 4.640 nan 0.000 0.255 211 D C -0.037 176.302 176.300 0.064 0.000 1.276 211 D CA -1.035 52.937 54.000 -0.046 0.000 0.941 211 D CB 1.177 41.956 40.800 -0.035 0.000 1.199 211 D HN -0.467 7.817 8.370 -0.144 0.000 0.537 212 L N 3.657 124.933 121.223 0.087 0.000 2.046 212 L HA 0.001 nan 4.340 nan 0.000 0.208 212 L C -0.393 176.457 176.870 -0.034 0.000 1.077 212 L CA 3.714 58.571 54.840 0.030 0.000 0.747 212 L CB -2.815 39.259 42.059 0.025 0.000 0.896 212 L HN 0.503 8.779 8.230 0.077 0.000 0.432 213 P HA -0.194 nan 4.420 nan 0.000 0.216 213 P C 1.124 178.391 177.300 -0.056 0.000 1.150 213 P CA 3.271 66.349 63.100 -0.037 0.000 0.837 213 P CB -0.751 30.934 31.700 -0.025 0.000 0.786 214 A N -2.632 120.156 122.820 -0.053 0.000 1.930 214 A HA -0.181 nan 4.320 nan 0.000 0.217 214 A C 2.139 179.650 177.584 -0.121 0.000 1.175 214 A CA 3.032 55.031 52.037 -0.063 0.000 0.627 214 A CB -0.713 18.267 19.000 -0.034 0.000 0.815 214 A HN -0.294 8.126 8.150 -0.038 -0.292 0.443 215 L N -0.935 120.185 121.223 -0.173 0.000 1.994 215 L HA -0.435 nan 4.340 nan 0.000 0.208 215 L C 1.588 178.296 176.870 -0.269 0.000 1.071 215 L CA 3.233 57.877 54.840 -0.328 0.000 0.745 215 L CB -0.279 41.519 42.059 -0.435 0.000 0.892 215 L HN -0.277 7.878 8.230 -0.124 0.000 0.431 216 E N -0.768 119.320 120.200 -0.186 0.000 2.097 216 E HA -0.391 nan 4.350 nan 0.000 0.196 216 E C 1.847 178.336 176.600 -0.186 0.000 1.000 216 E CA 3.155 59.462 56.400 -0.155 0.000 0.804 216 E CB -0.248 29.416 29.700 -0.061 0.000 0.740 216 E HN -0.160 8.110 8.360 -0.151 0.000 0.454 217 R N -1.343 119.075 120.500 -0.135 0.000 2.081 217 R HA -0.234 nan 4.340 nan 0.000 0.235 217 R C 2.410 178.629 176.300 -0.136 0.000 1.131 217 R CA 2.698 58.731 56.100 -0.112 0.000 0.960 217 R CB 0.178 30.434 30.300 -0.074 0.000 0.856 217 R HN -0.306 7.890 8.270 -0.115 0.004 0.436 218 A N -0.292 122.438 122.820 -0.151 0.000 1.933 218 A HA -0.158 nan 4.320 nan 0.000 0.218 218 A C 2.181 179.657 177.584 -0.180 0.000 1.175 218 A CA 2.692 54.645 52.037 -0.140 0.000 0.628 218 A CB -0.539 18.375 19.000 -0.144 0.000 0.814 218 A HN -0.078 7.899 8.150 -0.158 0.078 0.444 219 L N -4.134 116.918 121.223 -0.284 0.000 2.650 219 L HA -0.201 nan 4.340 nan 0.000 0.235 219 L C 0.541 177.144 176.870 -0.446 0.000 1.149 219 L CA 0.645 55.259 54.840 -0.376 0.000 0.887 219 L CB -1.314 40.441 42.059 -0.507 0.000 1.021 219 L HN -0.064 7.879 8.230 -0.303 0.105 0.441 220 Q N -3.343 116.280 119.800 -0.295 0.000 2.311 220 Q HA -0.096 nan 4.340 nan 0.000 0.203 220 Q C 0.982 176.926 176.000 -0.093 0.000 0.954 220 Q CA 0.322 56.012 55.803 -0.188 0.000 0.885 220 Q CB 0.149 28.817 28.738 -0.117 0.000 0.963 220 Q HN -0.790 7.243 8.270 -0.238 0.095 0.471 221 D N 1.735 122.087 120.400 -0.080 0.000 2.336 221 D HA 0.270 nan 4.640 nan 0.000 0.249 221 D C -0.210 176.081 176.300 -0.015 0.000 1.213 221 D CA -2.765 51.216 54.000 -0.031 0.000 0.870 221 D CB 1.633 42.424 40.800 -0.015 0.000 1.076 221 D HN -0.934 7.336 8.370 -0.105 0.036 0.483 222 P HA -0.120 nan 4.420 nan 0.000 0.228 222 P C -0.134 177.179 177.300 0.022 0.000 1.151 222 P CA 1.217 64.328 63.100 0.019 0.000 0.770 222 P CB 0.141 31.852 31.700 0.018 0.000 0.786 223 N N -1.917 116.798 118.700 0.026 0.000 2.461 223 N HA 0.023 nan 4.740 nan 0.000 0.188 223 N C -0.515 175.020 175.510 0.041 0.000 1.134 223 N CA 0.181 53.254 53.050 0.038 0.000 0.878 223 N CB 0.593 39.114 38.487 0.056 0.000 0.972 223 N HN -0.413 8.219 8.380 0.022 -0.239 0.456 224 V N 0.689 120.625 119.914 0.038 0.000 2.470 224 V HA -0.002 nan 4.120 nan 0.000 0.276 224 V C -0.861 175.278 176.094 0.075 0.000 1.040 224 V CA 0.943 63.270 62.300 0.044 0.000 1.008 224 V CB -0.816 31.014 31.823 0.013 0.000 0.990 224 V HN -0.354 7.789 8.190 0.026 0.062 0.477 225 A N 7.428 130.296 122.820 0.080 0.000 2.014 225 A HA 0.365 nan 4.320 nan 0.000 0.210 225 A C -1.662 175.997 177.584 0.125 0.000 1.188 225 A CA 1.602 53.736 52.037 0.163 0.000 0.731 225 A CB 1.715 20.777 19.000 0.104 0.000 0.858 225 A HN 1.108 9.293 8.150 0.059 0.000 0.464 226 A N -4.372 118.462 122.820 0.023 0.000 2.599 226 A HA 0.821 nan 4.320 nan 0.000 0.290 226 A C -3.145 174.420 177.584 -0.032 0.000 1.101 226 A CA -0.256 51.757 52.037 -0.040 0.000 0.674 226 A CB 3.097 22.018 19.000 -0.133 0.000 1.277 226 A HN -0.770 7.389 8.150 0.015 0.000 0.419 227 F N 0.229 120.045 119.950 -0.224 0.000 2.539 227 F HA 0.772 nan 4.527 nan 0.000 0.328 227 F C -2.930 172.717 175.800 -0.255 0.000 1.148 227 F CA -2.260 55.580 58.000 -0.267 0.000 0.940 227 F CB 3.705 42.587 39.000 -0.196 0.000 1.194 227 F HN 0.464 8.781 8.300 0.028 0.000 0.438 228 M N 9.232 128.315 119.600 -0.862 0.000 2.180 228 M HA 0.797 nan 4.480 nan 0.000 0.350 228 M C -2.489 173.319 176.300 -0.821 0.000 1.125 228 M CA -0.946 53.894 55.300 -0.766 0.000 1.031 228 M CB 2.056 34.178 32.600 -0.797 0.000 1.623 228 M HN 0.421 8.163 8.290 -0.914 0.000 0.451 229 V N 1.142 120.733 119.914 -0.538 0.000 3.049 229 V HA 0.543 nan 4.120 nan 0.000 0.309 229 V C -1.856 174.221 176.094 -0.029 0.000 1.148 229 V CA -2.556 59.578 62.300 -0.278 0.000 0.990 229 V CB 2.906 34.612 31.823 -0.196 0.000 1.039 229 V HN 0.910 8.883 8.190 -0.362 0.000 0.430 230 E N 2.412 122.654 120.200 0.070 0.000 2.174 230 E HA 0.383 nan 4.350 nan 0.000 0.282 230 E C -1.942 174.798 176.600 0.233 0.000 0.992 230 E CA -2.745 53.709 56.400 0.090 0.000 0.803 230 E CB 0.386 30.107 29.700 0.036 0.000 1.090 230 E HN 0.302 8.715 8.360 0.089 0.000 0.396 231 P HA -0.176 nan 4.420 nan 0.000 0.219 231 P C -1.039 176.450 177.300 0.315 0.000 1.146 231 P CA 1.410 64.680 63.100 0.284 0.000 0.808 231 P CB 0.303 32.130 31.700 0.212 0.000 0.779 232 I N -4.337 116.370 120.570 0.230 0.000 2.610 232 I HA 0.092 nan 4.170 nan 0.000 0.289 232 I C -1.999 174.165 176.117 0.079 0.000 1.163 232 I CA -1.506 59.907 61.300 0.187 0.000 1.044 232 I CB 3.323 41.402 38.000 0.131 0.000 1.251 232 I HN -0.742 7.551 8.210 0.174 0.022 0.424 233 Q N 6.476 126.256 119.800 -0.033 0.000 2.323 233 Q HA 0.048 nan 4.340 nan 0.000 0.257 233 Q C 0.811 176.798 176.000 -0.022 0.000 1.022 233 Q CA -0.242 55.492 55.803 -0.115 0.000 0.919 233 Q CB 0.104 28.647 28.738 -0.324 0.000 1.220 233 Q HN 0.089 8.353 8.270 -0.009 0.000 0.427 234 G N 5.657 114.467 108.800 0.016 0.000 2.556 234 G HA2 -0.340 nan 3.960 nan 0.000 0.215 234 G HA3 -0.340 nan 3.960 nan 0.000 0.215 234 G C 0.932 175.817 174.900 -0.026 0.000 1.258 234 G CA 1.969 47.080 45.100 0.019 0.000 0.811 234 G HN 0.053 8.510 8.290 0.035 -0.146 0.557 235 E N 0.985 121.145 120.200 -0.066 0.000 2.333 235 E HA -0.267 nan 4.350 nan 0.000 0.198 235 E C 1.123 177.668 176.600 -0.093 0.000 1.007 235 E CA 2.006 58.282 56.400 -0.207 0.000 0.845 235 E CB -1.176 28.238 29.700 -0.476 0.000 0.766 235 E HN 0.200 8.554 8.360 -0.011 0.000 0.507 236 A N -3.179 119.667 122.820 0.043 0.000 2.119 236 A HA -0.048 nan 4.320 nan 0.000 0.217 236 A C 0.393 178.087 177.584 0.184 0.000 1.153 236 A CA 0.610 52.743 52.037 0.161 0.000 0.692 236 A CB 0.309 19.316 19.000 0.012 0.000 0.799 236 A HN -0.054 8.060 8.150 0.008 0.041 0.458 237 G N -5.257 103.587 108.800 0.073 0.000 2.245 237 G HA2 -0.231 nan 3.960 nan 0.000 0.116 237 G HA3 -0.231 nan 3.960 nan 0.000 0.116 237 G C -1.329 173.582 174.900 0.018 0.000 1.054 237 G CA -0.521 44.609 45.100 0.050 0.000 0.728 237 G HN -0.360 7.773 8.290 0.016 0.167 0.483 238 V N -2.149 117.772 119.914 0.012 0.000 5.949 238 V HA -0.482 nan 4.120 nan 0.000 0.287 238 V C 0.283 176.400 176.094 0.038 0.000 0.603 238 V CA 1.066 63.380 62.300 0.024 0.000 0.608 238 V CB -2.607 29.228 31.823 0.020 0.000 0.259 238 V HN -0.049 8.029 8.190 0.004 0.115 0.742 239 V N -1.923 118.016 119.914 0.043 0.000 2.389 239 V HA 0.403 nan 4.120 nan 0.000 0.264 239 V C -0.462 175.733 176.094 0.167 0.000 1.049 239 V CA -1.658 60.694 62.300 0.087 0.000 0.932 239 V CB -0.071 31.804 31.823 0.088 0.000 1.011 239 V HN -0.382 7.818 8.190 0.017 0.000 0.475 240 V N 8.396 128.383 119.914 0.123 0.000 2.461 240 V HA 0.405 nan 4.120 nan 0.000 0.275 240 V C -1.027 175.120 176.094 0.088 0.000 1.047 240 V CA -2.811 59.559 62.300 0.117 0.000 0.955 240 V CB -0.419 31.429 31.823 0.043 0.000 0.988 240 V HN 0.426 8.664 8.190 0.080 0.000 0.471 241 P HA 0.237 nan 4.420 nan 0.000 0.274 241 P C -1.159 176.092 177.300 -0.082 0.000 1.256 241 P CA -0.908 62.087 63.100 -0.175 0.000 0.795 241 P CB 1.125 32.628 31.700 -0.329 0.000 1.038 242 D N -0.317 120.009 120.400 -0.125 0.000 2.372 242 D HA 0.155 nan 4.640 nan 0.000 0.243 242 D C -0.379 175.936 176.300 0.024 0.000 1.121 242 D CA -1.048 52.927 54.000 -0.042 0.000 0.898 242 D CB -0.601 40.168 40.800 -0.052 0.000 1.202 242 D HN -0.154 8.421 8.370 -0.250 -0.355 0.428 243 P HA -0.304 nan 4.420 nan 0.000 0.265 243 P C -0.122 177.213 177.300 0.059 0.000 1.193 243 P CA 0.397 63.522 63.100 0.042 0.000 0.765 243 P CB -0.253 31.460 31.700 0.023 0.000 0.823 244 G N 3.248 112.094 108.800 0.076 0.000 2.232 244 G HA2 -0.421 nan 3.960 nan 0.000 0.226 244 G HA3 -0.421 nan 3.960 nan 0.000 0.226 244 G C 0.627 175.575 174.900 0.080 0.000 0.996 244 G CA -0.086 45.052 45.100 0.064 0.000 0.626 244 G HN 0.249 8.971 8.290 0.084 -0.381 0.509 245 Y N 3.226 123.508 120.300 -0.030 0.000 2.097 245 Y HA -0.349 nan 4.550 nan 0.000 0.282 245 Y C 0.471 176.349 175.900 -0.036 0.000 1.152 245 Y CA 4.035 62.100 58.100 -0.059 0.000 1.136 245 Y CB 0.103 38.501 38.460 -0.104 0.000 0.975 245 Y HN -0.218 8.105 8.280 0.201 0.078 0.498 246 L N -3.292 117.879 121.223 -0.087 0.000 2.083 246 L HA -0.469 nan 4.340 nan 0.000 0.209 246 L C 2.272 179.086 176.870 -0.093 0.000 1.083 246 L CA 2.638 57.408 54.840 -0.116 0.000 0.752 246 L CB -0.537 41.599 42.059 0.128 0.000 0.899 246 L HN -0.637 7.802 8.230 0.116 -0.140 0.433 247 M N -1.150 118.430 119.600 -0.033 0.000 2.132 247 M HA -0.351 nan 4.480 nan 0.000 0.263 247 M C 2.369 178.617 176.300 -0.086 0.000 1.065 247 M CA 4.135 59.423 55.300 -0.020 0.000 1.122 247 M CB -0.203 32.402 32.600 0.008 0.000 1.365 247 M HN -0.449 8.031 8.290 0.001 -0.189 0.411 248 G N -0.341 108.384 108.800 -0.126 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 1.013 175.765 174.900 -0.246 0.000 1.158 248 G CA 2.326 47.338 45.100 -0.146 0.000 0.771 248 G HN 0.111 8.258 8.290 -0.107 0.079 0.545 249 V N 3.805 123.460 119.914 -0.432 0.000 2.287 249 V HA -0.443 nan 4.120 nan 0.000 0.248 249 V C 2.000 177.792 176.094 -0.504 0.000 1.053 249 V CA 3.873 65.829 62.300 -0.574 0.000 1.027 249 V CB -0.855 30.436 31.823 -0.886 0.000 0.646 249 V HN 0.308 8.198 8.190 -0.501 0.000 0.447 250 R N -0.970 119.303 120.500 -0.379 0.000 2.073 250 R HA -0.344 nan 4.340 nan 0.000 0.234 250 R C 1.521 177.780 176.300 -0.068 0.000 1.134 250 R CA 2.535 58.576 56.100 -0.099 0.000 0.952 250 R CB -0.965 29.407 30.300 0.119 0.000 0.850 250 R HN -0.058 8.011 8.270 -0.335 0.000 0.433 251 E N -0.228 119.922 120.200 -0.083 0.000 2.051 251 E HA -0.289 nan 4.350 nan 0.000 0.192 251 E C 2.501 179.054 176.600 -0.078 0.000 0.991 251 E CA 3.089 59.450 56.400 -0.066 0.000 0.799 251 E CB -0.191 29.473 29.700 -0.061 0.000 0.748 251 E HN -0.312 7.988 8.360 -0.100 0.000 0.449 252 L N -0.760 120.408 121.223 -0.091 0.000 2.017 252 L HA -0.318 nan 4.340 nan 0.000 0.208 252 L C 2.472 179.359 176.870 0.029 0.000 1.073 252 L CA 2.976 57.799 54.840 -0.028 0.000 0.745 252 L CB -0.617 41.398 42.059 -0.075 0.000 0.894 252 L HN 0.169 8.322 8.230 -0.129 0.000 0.432 253 C N -1.495 117.776 119.300 -0.049 0.000 2.432 253 C HA -0.401 nan 4.460 nan 0.000 0.277 253 C C 2.327 177.332 174.990 0.024 0.000 1.249 253 C CA 4.660 63.678 59.018 0.000 0.000 1.725 253 C CB -1.996 25.734 27.740 -0.017 0.000 2.028 253 C HN 0.405 8.557 8.230 -0.130 0.000 0.477 254 T N 2.326 116.877 114.554 -0.004 0.000 2.708 254 T HA -0.343 nan 4.350 nan 0.000 0.266 254 T C 2.218 176.892 174.700 -0.044 0.000 1.037 254 T CA 4.621 66.716 62.100 -0.008 0.000 1.146 254 T CB -0.536 68.324 68.868 -0.013 0.000 0.865 254 T HN 0.087 8.317 8.240 -0.018 0.000 0.435 255 R N 1.341 121.768 120.500 -0.122 0.000 2.127 255 R HA -0.303 nan 4.340 nan 0.000 0.238 255 R C 1.585 177.664 176.300 -0.368 0.000 1.134 255 R CA 2.652 58.592 56.100 -0.266 0.000 0.975 255 R CB 0.026 30.092 30.300 -0.389 0.000 0.865 255 R HN -0.122 8.083 8.270 -0.108 0.000 0.447 256 H N -4.217 114.850 119.070 -0.005 0.000 2.520 256 H HA 0.265 nan 4.556 nan 0.000 0.284 256 H C -1.972 173.385 175.328 0.049 0.000 1.037 256 H CA -0.911 55.141 56.048 0.008 0.000 1.168 256 H CB -0.482 29.271 29.762 -0.016 0.000 1.497 256 H HN -0.687 7.425 8.280 -0.053 0.136 0.547 257 Q N -1.617 118.263 119.800 0.134 0.000 2.452 257 Q HA -0.452 nan 4.340 nan 0.000 0.318 257 Q C -1.855 174.317 176.000 0.286 0.000 1.386 257 Q CA 0.757 56.684 55.803 0.207 0.000 0.872 257 Q CB -1.440 27.419 28.738 0.201 0.000 1.151 257 Q HN -0.529 7.613 8.270 0.069 0.170 0.417 258 V N -1.572 118.443 119.914 0.169 0.000 2.604 258 V HA 0.514 nan 4.120 nan 0.000 0.305 258 V C -0.770 175.312 176.094 -0.019 0.000 1.043 258 V CA -1.515 60.856 62.300 0.118 0.000 0.888 258 V CB 2.338 34.214 31.823 0.089 0.000 0.995 258 V HN -0.054 8.104 8.190 0.121 0.105 0.429 259 L N 3.725 124.858 121.223 -0.150 0.000 2.380 259 L HA 0.194 nan 4.340 nan 0.000 0.273 259 L C -0.844 176.013 176.870 -0.021 0.000 1.138 259 L CA -0.190 54.505 54.840 -0.242 0.000 0.832 259 L CB 0.657 42.447 42.059 -0.448 0.000 1.124 259 L HN 0.450 8.513 8.230 -0.109 0.101 0.454 260 F N 6.204 126.046 119.950 -0.179 0.000 2.350 260 F HA 0.508 nan 4.527 nan 0.000 0.365 260 F C -1.853 173.823 175.800 -0.207 0.000 1.122 260 F CA -3.624 54.298 58.000 -0.130 0.000 1.139 260 F CB 0.201 39.152 39.000 -0.082 0.000 1.220 260 F HN 0.156 8.802 8.300 0.041 -0.321 0.499 261 I N 8.524 129.115 120.570 0.035 0.000 2.312 261 I HA 0.323 nan 4.170 nan 0.000 0.290 261 I C -2.158 173.803 176.117 -0.260 0.000 1.008 261 I CA -1.066 60.086 61.300 -0.247 0.000 1.226 261 I CB 1.116 38.927 38.000 -0.315 0.000 1.371 261 I HN 0.829 9.104 8.210 0.108 0.000 0.468 262 A N 8.549 131.126 122.820 -0.405 0.000 2.249 262 A HA 0.404 nan 4.320 nan 0.000 0.314 262 A C -2.387 175.055 177.584 -0.236 0.000 1.290 262 A CA -2.046 49.809 52.037 -0.303 0.000 0.893 262 A CB 1.445 20.192 19.000 -0.423 0.000 1.165 262 A HN 1.016 8.881 8.150 -0.475 0.000 0.530 263 D N 4.935 125.237 120.400 -0.165 0.000 2.422 263 D HA -0.015 nan 4.640 nan 0.000 0.227 263 D C 0.115 176.376 176.300 -0.066 0.000 1.190 263 D CA -0.701 53.219 54.000 -0.133 0.000 0.905 263 D CB 0.378 41.112 40.800 -0.110 0.000 1.034 263 D HN 0.358 8.533 8.370 -0.131 0.116 0.507 264 E N 4.544 124.693 120.200 -0.085 0.000 2.496 264 E HA 0.213 nan 4.350 nan 0.000 0.200 264 E C 1.200 177.792 176.600 -0.014 0.000 1.016 264 E CA -1.119 55.258 56.400 -0.038 0.000 0.962 264 E CB -0.078 29.577 29.700 -0.074 0.000 1.071 264 E HN -0.085 8.194 8.360 -0.135 0.000 0.457 265 I N 0.962 121.528 120.570 -0.006 0.000 2.454 265 I HA -0.529 nan 4.170 nan 0.000 0.254 265 I C 0.385 176.540 176.117 0.063 0.000 1.156 265 I CA 4.402 65.718 61.300 0.026 0.000 1.433 265 I CB -0.218 37.806 38.000 0.040 0.000 1.082 265 I HN -0.377 8.019 8.210 -0.018 -0.196 0.432 266 Q N -4.108 115.736 119.800 0.072 0.000 2.369 266 Q HA 0.006 nan 4.340 nan 0.000 0.254 266 Q C 1.378 177.430 176.000 0.087 0.000 0.858 266 Q CA 2.052 57.909 55.803 0.090 0.000 0.961 266 Q CB 1.078 29.878 28.738 0.105 0.000 1.119 266 Q HN 0.009 8.284 8.270 0.062 0.032 0.538 267 T N -4.013 110.591 114.554 0.084 0.000 3.057 267 T HA 0.159 nan 4.350 nan 0.000 0.254 267 T C 0.859 175.626 174.700 0.111 0.000 1.094 267 T CA 0.878 63.038 62.100 0.099 0.000 1.088 267 T CB 0.009 68.944 68.868 0.111 0.000 0.934 267 T HN 0.242 8.527 8.240 0.074 0.000 0.497 268 G N 0.552 109.411 108.800 0.099 0.000 2.553 268 G HA2 0.335 nan 3.960 nan 0.000 0.278 268 G HA3 0.335 nan 3.960 nan 0.000 0.278 268 G C -0.633 174.371 174.900 0.174 0.000 1.349 268 G CA -1.573 43.608 45.100 0.135 0.000 1.037 268 G HN -0.561 7.679 8.290 0.076 0.096 0.508 269 L N -2.119 119.286 121.223 0.302 0.000 3.746 269 L HA -0.613 nan 4.340 nan 0.000 0.542 269 L C -0.093 176.840 176.870 0.105 0.000 1.268 269 L CA 0.691 55.737 54.840 0.343 0.000 0.818 269 L CB -2.833 39.404 42.059 0.296 0.000 1.472 269 L HN 0.091 8.558 8.230 0.395 0.000 0.843 270 A N -3.451 119.369 122.820 -0.000 0.000 4.029 270 A HA -0.519 nan 4.320 nan 0.000 0.268 270 A C 1.416 178.975 177.584 -0.041 0.000 0.943 270 A CA 1.988 53.945 52.037 -0.134 0.000 1.137 270 A CB -1.266 17.572 19.000 -0.271 0.000 1.074 270 A HN 0.173 8.379 8.150 0.093 0.000 0.854 271 R N -0.126 120.385 120.500 0.018 0.000 2.113 271 R HA -0.376 nan 4.340 nan 0.000 0.244 271 R C 1.017 177.348 176.300 0.053 0.000 1.142 271 R CA 3.216 59.334 56.100 0.030 0.000 0.953 271 R CB 0.030 30.363 30.300 0.054 0.000 0.860 271 R HN -0.293 7.902 8.270 0.046 0.103 0.438 272 T N -9.272 105.345 114.554 0.104 0.000 3.107 272 T HA 0.274 nan 4.350 nan 0.000 0.249 272 T C 0.824 175.668 174.700 0.240 0.000 1.096 272 T CA 0.158 62.365 62.100 0.177 0.000 1.012 272 T CB -0.026 68.998 68.868 0.260 0.000 0.977 272 T HN -0.455 7.851 8.240 0.109 0.000 0.527 273 G N 1.327 110.190 108.800 0.105 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 -1.044 173.780 174.900 -0.127 0.000 0.999 273 G CA -0.218 44.907 45.100 0.042 0.000 0.659 273 G HN -0.031 8.101 8.290 0.046 0.185 0.503 274 R N -2.292 118.124 120.500 -0.141 0.000 2.817 274 R HA 0.352 nan 4.340 nan 0.000 0.268 274 R C -0.564 175.707 176.300 -0.048 0.000 1.027 274 R CA -2.272 53.709 56.100 -0.198 0.000 0.928 274 R CB 2.131 32.234 30.300 -0.328 0.000 1.228 274 R HN -0.829 7.424 8.270 -0.029 0.000 0.469 275 W N -0.651 120.637 121.300 -0.020 0.000 2.363 275 W HA -0.245 nan 4.660 nan 0.000 0.296 275 W C -0.435 176.185 176.519 0.168 0.000 1.212 275 W CA 2.820 60.210 57.345 0.075 0.000 1.260 275 W CB 0.892 30.370 29.460 0.030 0.000 1.131 275 W HN 0.351 8.602 8.180 0.119 0.000 0.530 276 L N -5.984 115.452 121.223 0.355 0.000 2.431 276 L HA 0.256 nan 4.340 nan 0.000 0.266 276 L C 0.042 177.012 176.870 0.166 0.000 0.978 276 L CA -1.959 53.023 54.840 0.236 0.000 0.822 276 L CB 2.618 44.799 42.059 0.204 0.000 1.310 276 L HN -0.578 8.055 8.230 0.285 -0.232 0.409 277 A N 5.083 128.014 122.820 0.185 0.000 1.978 277 A HA -0.201 nan 4.320 nan 0.000 0.220 277 A C 1.906 179.671 177.584 0.301 0.000 1.170 277 A CA 3.401 55.609 52.037 0.286 0.000 0.636 277 A CB -0.333 18.816 19.000 0.248 0.000 0.810 277 A HN 0.607 9.180 8.150 0.163 -0.325 0.448 278 V N -2.003 118.027 119.914 0.192 0.000 2.867 278 V HA -0.370 nan 4.120 nan 0.000 0.260 278 V C 0.809 176.994 176.094 0.152 0.000 1.099 278 V CA 2.682 65.084 62.300 0.170 0.000 1.122 278 V CB -0.645 31.229 31.823 0.085 0.000 0.708 278 V HN -0.136 8.428 8.190 0.150 -0.284 0.490 279 D N 0.173 120.638 120.400 0.109 0.000 2.263 279 D HA -0.215 nan 4.640 nan 0.000 0.208 279 D C 2.837 179.152 176.300 0.025 0.000 0.971 279 D CA 3.025 57.048 54.000 0.039 0.000 0.867 279 D CB -0.556 40.236 40.800 -0.014 0.000 0.929 279 D HN 0.099 8.361 8.370 0.114 0.177 0.492 280 Y N -1.218 119.129 120.300 0.078 0.000 2.384 280 Y HA -0.286 nan 4.550 nan 0.000 0.289 280 Y C 1.118 177.054 175.900 0.061 0.000 1.152 280 Y CA 2.725 60.865 58.100 0.066 0.000 1.258 280 Y CB 0.073 38.575 38.460 0.071 0.000 0.979 280 Y HN -0.501 7.775 8.280 0.235 0.145 0.549 281 E N -5.077 115.252 120.200 0.215 0.000 2.660 281 E HA 0.103 nan 4.350 nan 0.000 0.216 281 E C -0.819 175.840 176.600 0.100 0.000 0.986 281 E CA -0.850 55.637 56.400 0.145 0.000 1.037 281 E CB 1.294 31.077 29.700 0.138 0.000 1.041 281 E HN -0.672 7.787 8.360 0.216 0.030 0.480 282 N N -0.595 118.155 118.700 0.085 0.000 2.735 282 N HA -0.380 nan 4.740 nan 0.000 0.248 282 N C -0.747 174.795 175.510 0.053 0.000 1.083 282 N CA 1.387 54.468 53.050 0.052 0.000 0.703 282 N CB -0.767 37.742 38.487 0.037 0.000 1.005 282 N HN -0.347 7.886 8.380 0.094 0.204 0.550 283 V N -1.329 118.632 119.914 0.079 0.000 2.481 283 V HA 0.064 nan 4.120 nan 0.000 0.286 283 V C -1.057 175.062 176.094 0.043 0.000 1.042 283 V CA -0.861 61.497 62.300 0.097 0.000 0.928 283 V CB 0.499 32.437 31.823 0.192 0.000 0.986 283 V HN -0.650 7.590 8.190 0.095 0.007 0.462 284 R N 6.146 126.659 120.500 0.021 0.000 2.287 284 R HA 0.466 nan 4.340 nan 0.000 0.316 284 R C -2.004 174.248 176.300 -0.081 0.000 1.050 284 R CA -3.509 52.569 56.100 -0.036 0.000 0.983 284 R CB 1.514 31.770 30.300 -0.074 0.000 1.140 284 R HN 0.304 8.605 8.270 0.052 0.000 0.528 285 P HA -0.048 nan 4.420 nan 0.000 0.271 285 P C -1.364 175.789 177.300 -0.245 0.000 1.233 285 P CA -0.089 62.614 63.100 -0.661 0.000 0.789 285 P CB 0.722 31.826 31.700 -0.994 0.000 0.951 286 D N -1.157 119.095 120.400 -0.247 0.000 2.162 286 D HA 0.025 nan 4.640 nan 0.000 0.203 286 D C -0.180 175.958 176.300 -0.271 0.000 0.967 286 D CA 2.995 56.886 54.000 -0.182 0.000 0.840 286 D CB 1.245 41.909 40.800 -0.227 0.000 0.972 286 D HN 0.158 8.254 8.370 -0.285 0.103 0.482 287 I N -3.607 116.735 120.570 -0.380 0.000 2.619 287 I HA 0.340 nan 4.170 nan 0.000 0.292 287 I C -2.220 173.592 176.117 -0.508 0.000 1.100 287 I CA -0.752 60.273 61.300 -0.458 0.000 1.043 287 I CB 4.055 41.836 38.000 -0.365 0.000 1.239 287 I HN -0.399 7.576 8.210 -0.393 0.000 0.420 288 V N 5.749 125.304 119.914 -0.599 0.000 2.495 288 V HA 0.762 nan 4.120 nan 0.000 0.298 288 V C -1.311 174.535 176.094 -0.415 0.000 1.031 288 V CA -1.444 60.553 62.300 -0.505 0.000 0.871 288 V CB 2.001 33.489 31.823 -0.558 0.000 0.988 288 V HN 0.606 8.371 8.190 -0.708 0.000 0.432 289 L N 5.640 126.674 121.223 -0.314 0.000 2.296 289 L HA 0.869 nan 4.340 nan 0.000 0.286 289 L C -1.192 175.562 176.870 -0.193 0.000 1.023 289 L CA -1.009 53.692 54.840 -0.231 0.000 0.812 289 L CB 0.837 42.784 42.059 -0.187 0.000 1.223 289 L HN 0.395 8.446 8.230 -0.297 0.000 0.421 290 L N 1.189 122.313 121.223 -0.165 0.000 2.354 290 L HA 0.492 nan 4.340 nan 0.000 0.264 290 L C -1.072 175.783 176.870 -0.024 0.000 1.008 290 L CA -1.330 53.441 54.840 -0.115 0.000 0.819 290 L CB 3.309 45.257 42.059 -0.185 0.000 1.339 290 L HN 0.832 8.972 8.230 -0.151 0.000 0.420 291 G N -2.434 106.379 108.800 0.022 0.000 2.529 291 G HA2 0.085 nan 3.960 nan 0.000 0.238 291 G HA3 0.085 nan 3.960 nan 0.000 0.238 291 G C -0.831 174.116 174.900 0.079 0.000 1.207 291 G CA -0.095 45.040 45.100 0.058 0.000 0.928 291 G HN -0.320 7.985 8.290 0.025 0.000 0.495 292 K N 0.311 120.762 120.400 0.086 0.000 6.244 292 K HA -0.570 nan 4.320 nan 0.000 0.320 292 K C 1.689 178.344 176.600 0.092 0.000 0.632 292 K CA 3.165 59.508 56.287 0.093 0.000 1.101 292 K CB -0.981 31.580 32.500 0.100 0.000 0.782 292 K HN 0.447 8.747 8.250 0.084 0.000 0.907 293 A N -1.669 121.204 122.820 0.090 0.000 2.248 293 A HA -0.026 nan 4.320 nan 0.000 0.210 293 A C 2.302 179.956 177.584 0.116 0.000 1.174 293 A CA 1.783 53.873 52.037 0.088 0.000 0.750 293 A CB -0.773 18.275 19.000 0.080 0.000 0.780 293 A HN 0.174 8.377 8.150 0.089 0.000 0.478 294 L N -2.046 119.253 121.223 0.127 0.000 2.450 294 L HA -0.250 nan 4.340 nan 0.000 0.224 294 L C 0.005 176.959 176.870 0.140 0.000 1.149 294 L CA 1.880 56.813 54.840 0.155 0.000 0.816 294 L CB -0.101 42.045 42.059 0.145 0.000 0.932 294 L HN -0.260 7.836 8.230 0.113 0.203 0.449 295 S N -7.173 108.598 115.700 0.119 0.000 2.733 295 S HA 0.098 nan 4.470 nan 0.000 0.247 295 S C 1.146 175.808 174.600 0.102 0.000 1.043 295 S CA -0.284 57.983 58.200 0.112 0.000 1.066 295 S CB 2.036 65.323 63.200 0.144 0.000 1.045 295 S HN -0.754 7.573 8.310 0.113 0.051 0.586 296 G N 2.746 111.598 108.800 0.086 0.000 2.168 296 G HA2 -0.392 nan 3.960 nan 0.000 0.257 296 G HA3 -0.392 nan 3.960 nan 0.000 0.257 296 G C -0.410 174.532 174.900 0.069 0.000 0.997 296 G CA 0.764 45.903 45.100 0.065 0.000 0.708 296 G HN -0.203 7.998 8.290 0.090 0.144 0.520 297 G N -2.400 106.449 108.800 0.081 0.000 2.143 297 G HA2 -0.291 nan 3.960 nan 0.000 0.249 297 G HA3 -0.291 nan 3.960 nan 0.000 0.249 297 G C -0.008 174.954 174.900 0.103 0.000 0.981 297 G CA 0.203 45.353 45.100 0.083 0.000 0.665 297 G HN -0.509 7.786 8.290 0.090 0.049 0.528 298 L N -1.726 119.573 121.223 0.127 0.000 2.585 298 L HA 0.164 nan 4.340 nan 0.000 0.226 298 L C -0.572 176.425 176.870 0.211 0.000 1.113 298 L CA 0.288 55.217 54.840 0.149 0.000 0.876 298 L CB 1.014 43.164 42.059 0.151 0.000 1.072 298 L HN -0.478 7.674 8.230 0.128 0.155 0.468 299 Y N -2.125 118.194 120.300 0.031 0.000 2.521 299 Y HA 0.129 nan 4.550 nan 0.000 0.326 299 Y C -3.150 172.757 175.900 0.012 0.000 1.176 299 Y CA -2.065 56.044 58.100 0.015 0.000 1.079 299 Y CB 2.702 41.170 38.460 0.013 0.000 1.341 299 Y HN -0.691 7.706 8.280 0.194 0.000 0.456 300 P HA 0.088 nan 4.420 nan 0.000 0.273 300 P C -2.009 175.409 177.300 0.198 0.000 1.319 300 P CA -0.062 63.054 63.100 0.027 0.000 0.885 300 P CB -0.604 31.028 31.700 -0.113 0.000 1.015 301 V N 4.781 124.806 119.914 0.184 0.000 2.588 301 V HA 0.253 nan 4.120 nan 0.000 0.304 301 V C -1.393 174.766 176.094 0.110 0.000 1.042 301 V CA -1.636 60.754 62.300 0.151 0.000 0.877 301 V CB 2.326 34.208 31.823 0.098 0.000 0.996 301 V HN -0.296 7.984 8.190 0.150 0.000 0.425 302 S N 5.268 121.029 115.700 0.101 0.000 2.595 302 S HA 0.733 nan 4.470 nan 0.000 0.281 302 S C -2.224 172.428 174.600 0.086 0.000 1.117 302 S CA -1.751 56.499 58.200 0.082 0.000 0.873 302 S CB 2.808 66.053 63.200 0.075 0.000 1.108 302 S HN 0.510 8.883 8.310 0.105 0.000 0.477 303 A N 1.927 124.772 122.820 0.041 0.000 2.520 303 A HA 0.802 nan 4.320 nan 0.000 0.298 303 A C -3.268 174.268 177.584 -0.080 0.000 1.051 303 A CA -0.854 51.193 52.037 0.017 0.000 0.690 303 A CB 4.106 23.130 19.000 0.040 0.000 1.281 303 A HN 0.727 8.789 8.150 0.011 0.094 0.402 304 V N 2.374 122.233 119.914 -0.092 0.000 2.443 304 V HA 0.865 nan 4.120 nan 0.000 0.293 304 V C -2.415 173.545 176.094 -0.223 0.000 1.021 304 V CA -2.069 60.128 62.300 -0.172 0.000 0.848 304 V CB 2.062 33.807 31.823 -0.130 0.000 0.998 304 V HN 0.093 8.258 8.190 -0.042 0.000 0.424 305 L N 9.712 130.708 121.223 -0.378 0.000 2.317 305 L HA 0.919 nan 4.340 nan 0.000 0.281 305 L C -1.478 174.990 176.870 -0.670 0.000 1.024 305 L CA -1.056 53.487 54.840 -0.494 0.000 0.810 305 L CB 2.053 43.709 42.059 -0.673 0.000 1.240 305 L HN 0.771 8.740 8.230 -0.435 0.000 0.427 306 C N -0.446 118.611 119.300 -0.403 0.000 3.231 306 C HA 0.499 nan 4.460 nan 0.000 0.343 306 C C -1.679 173.303 174.990 -0.013 0.000 1.349 306 C CA -1.682 57.184 59.018 -0.253 0.000 1.209 306 C CB 2.858 30.448 27.740 -0.250 0.000 1.475 306 C HN 0.403 8.504 8.230 -0.216 0.000 0.460 307 D N 0.201 120.588 120.400 -0.021 0.000 2.383 307 D HA 0.160 nan 4.640 nan 0.000 0.248 307 D C 0.819 177.156 176.300 0.062 0.000 1.170 307 D CA -0.395 53.538 54.000 -0.112 0.000 0.977 307 D CB 1.200 41.775 40.800 -0.375 0.000 1.120 307 D HN 0.319 8.668 8.370 -0.036 0.000 0.481 308 D N 0.549 121.113 120.400 0.274 0.000 2.133 308 D HA -0.363 nan 4.640 nan 0.000 0.195 308 D C 1.513 177.903 176.300 0.150 0.000 0.997 308 D CA 3.953 58.086 54.000 0.222 0.000 0.840 308 D CB -0.334 40.616 40.800 0.250 0.000 0.947 308 D HN 0.560 9.293 8.370 0.605 0.000 0.452 309 D N -2.862 117.625 120.400 0.146 0.000 2.221 309 D HA -0.237 nan 4.640 nan 0.000 0.204 309 D C 0.600 177.024 176.300 0.207 0.000 0.982 309 D CA 2.567 56.667 54.000 0.166 0.000 0.857 309 D CB -0.639 40.263 40.800 0.169 0.000 0.934 309 D HN 0.274 8.733 8.370 0.150 0.000 0.475 310 I N -1.707 118.916 120.570 0.088 0.000 2.685 310 I HA -0.101 nan 4.170 nan 0.000 0.251 310 I C 1.814 177.966 176.117 0.059 0.000 1.102 310 I CA 1.219 62.538 61.300 0.032 0.000 1.442 310 I CB 0.839 38.711 38.000 -0.214 0.000 1.194 310 I HN -0.712 7.492 8.210 0.041 0.031 0.448 311 M N 1.566 121.183 119.600 0.028 0.000 2.106 311 M HA -0.300 nan 4.480 nan 0.000 0.259 311 M C 1.680 178.019 176.300 0.065 0.000 1.068 311 M CA 3.024 58.343 55.300 0.032 0.000 1.100 311 M CB 0.073 32.694 32.600 0.035 0.000 1.351 311 M HN 0.066 8.364 8.290 0.014 0.000 0.404 312 L N -4.486 116.789 121.223 0.087 0.000 2.650 312 L HA -0.156 nan 4.340 nan 0.000 0.235 312 L C 0.880 177.807 176.870 0.095 0.000 1.149 312 L CA 0.850 55.743 54.840 0.087 0.000 0.887 312 L CB -1.696 40.415 42.059 0.086 0.000 1.021 312 L HN -0.083 8.205 8.230 0.097 0.000 0.441 313 T N -2.585 112.038 114.554 0.115 0.000 3.023 313 T HA -0.175 nan 4.350 nan 0.000 0.266 313 T C 0.500 175.260 174.700 0.101 0.000 1.093 313 T CA 2.192 64.366 62.100 0.123 0.000 1.129 313 T CB 0.012 68.986 68.868 0.177 0.000 0.899 313 T HN -0.404 7.833 8.240 0.120 0.075 0.491 314 I N 2.306 122.929 120.570 0.088 0.000 2.312 314 I HA -0.007 nan 4.170 nan 0.000 0.291 314 I C -0.657 175.507 176.117 0.079 0.000 1.031 314 I CA -0.083 61.267 61.300 0.083 0.000 1.293 314 I CB 0.564 38.608 38.000 0.073 0.000 1.403 314 I HN -0.750 7.477 8.210 0.083 0.033 0.484 315 K N 9.447 129.892 120.400 0.075 0.000 2.098 315 K HA 0.393 nan 4.320 nan 0.000 0.244 315 K C -2.254 174.381 176.600 0.057 0.000 1.014 315 K CA -2.972 53.352 56.287 0.062 0.000 0.917 315 K CB -0.104 32.429 32.500 0.055 0.000 1.072 315 K HN 0.041 8.666 8.250 0.078 -0.328 0.477 316 P HA -0.200 nan 4.420 nan 0.000 0.263 316 P C -0.012 177.303 177.300 0.026 0.000 1.195 316 P CA 1.251 64.368 63.100 0.030 0.000 0.762 316 P CB -0.145 31.570 31.700 0.024 0.000 0.799 317 G N 4.405 113.214 108.800 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 0.344 175.265 174.900 0.034 0.000 0.979 317 G CA 0.397 45.503 45.100 0.011 0.000 0.641 317 G HN 0.489 8.786 8.290 0.011 0.000 0.530 318 E N -1.032 119.207 120.200 0.065 0.000 2.472 318 E HA 0.006 nan 4.350 nan 0.000 0.196 318 E C -1.113 175.590 176.600 0.171 0.000 1.033 318 E CA 0.292 56.751 56.400 0.098 0.000 0.886 318 E CB 1.021 30.780 29.700 0.099 0.000 0.944 318 E HN -0.391 7.952 8.360 0.066 0.056 0.492 319 H N -2.963 116.121 119.070 0.023 0.000 3.094 319 H HA 0.121 nan 4.556 nan 0.000 0.346 319 H C -1.708 173.629 175.328 0.014 0.000 1.238 319 H CA -0.124 55.939 56.048 0.026 0.000 1.209 319 H CB 2.912 32.696 29.762 0.036 0.000 1.911 319 H HN -0.298 8.052 8.280 0.116 0.000 0.540 320 G N 2.835 111.252 108.800 -0.639 0.000 2.364 320 G HA2 0.246 nan 3.960 nan 0.000 0.286 320 G HA3 0.246 nan 3.960 nan 0.000 0.286 320 G C -2.256 172.434 174.900 -0.350 0.000 1.241 320 G CA 0.252 45.115 45.100 -0.395 0.000 0.887 320 G HN -0.053 7.687 8.290 -0.917 0.000 0.484 321 S N -1.531 114.069 115.700 -0.167 0.000 2.580 321 S HA 0.201 nan 4.470 nan 0.000 0.281 321 S C 0.505 175.081 174.600 -0.041 0.000 1.129 321 S CA -0.342 57.812 58.200 -0.076 0.000 0.862 321 S CB 1.777 64.958 63.200 -0.031 0.000 1.090 321 S HN -0.016 8.211 8.310 -0.139 0.000 0.451 322 T N 6.111 120.663 114.554 -0.004 0.000 2.674 322 T HA 0.030 nan 4.350 nan 0.000 0.265 322 T C 1.224 175.853 174.700 -0.119 0.000 1.039 322 T CA 2.776 64.839 62.100 -0.062 0.000 1.150 322 T CB 0.095 68.945 68.868 -0.031 0.000 0.864 322 T HN 0.494 8.750 8.240 0.027 0.000 0.427 323 Y N -2.136 118.170 120.300 0.010 0.000 2.517 323 Y HA -0.011 nan 4.550 nan 0.000 0.281 323 Y C -0.154 175.777 175.900 0.052 0.000 1.125 323 Y CA -0.197 57.933 58.100 0.050 0.000 1.283 323 Y CB 0.430 38.940 38.460 0.084 0.000 1.042 323 Y HN -0.191 8.282 8.280 0.321 0.000 0.547 324 G N -1.547 107.338 108.800 0.142 0.000 2.254 324 G HA2 -0.264 nan 3.960 nan 0.000 0.253 324 G HA3 -0.264 nan 3.960 nan 0.000 0.253 324 G C 0.282 175.215 174.900 0.054 0.000 1.246 324 G CA 0.882 46.038 45.100 0.094 0.000 0.946 324 G HN -0.766 7.547 8.290 0.111 0.043 0.474 325 G N 3.146 111.978 108.800 0.054 0.000 2.136 325 G HA2 -0.426 nan 3.960 nan 0.000 0.242 325 G HA3 -0.426 nan 3.960 nan 0.000 0.242 325 G C -0.912 173.986 174.900 -0.002 0.000 0.989 325 G CA 0.035 45.152 45.100 0.029 0.000 0.682 325 G HN 0.352 8.682 8.290 0.066 0.000 0.522 326 N N 0.324 119.025 118.700 0.000 0.000 2.453 326 N HA 0.139 nan 4.740 nan 0.000 0.253 326 N C -0.864 174.601 175.510 -0.075 0.000 1.252 326 N CA -1.629 51.412 53.050 -0.015 0.000 0.917 326 N CB -0.154 38.365 38.487 0.054 0.000 1.117 326 N HN -0.653 7.716 8.380 0.045 0.038 0.442 327 P HA -0.342 nan 4.420 nan 0.000 0.215 327 P C 0.999 178.223 177.300 -0.125 0.000 1.157 327 P CA 2.866 65.931 63.100 -0.057 0.000 0.874 327 P CB 0.029 31.720 31.700 -0.015 0.000 0.790 328 L N -2.428 118.701 121.223 -0.157 0.000 2.017 328 L HA -0.277 nan 4.340 nan 0.000 0.208 328 L C 1.781 178.354 176.870 -0.495 0.000 1.073 328 L CA 3.028 57.719 54.840 -0.248 0.000 0.745 328 L CB -0.774 41.180 42.059 -0.175 0.000 0.894 328 L HN -0.535 7.697 8.230 -0.102 -0.063 0.432 329 G N -2.828 105.494 108.800 -0.796 0.000 2.432 329 G HA2 -0.352 nan 3.960 nan 0.000 0.219 329 G HA3 -0.352 nan 3.960 nan 0.000 0.219 329 G C 1.102 175.719 174.900 -0.472 0.000 1.135 329 G CA 2.267 46.847 45.100 -0.867 0.000 0.767 329 G HN 0.240 8.533 8.290 -0.670 -0.405 0.550 330 C N 2.068 121.124 119.300 -0.406 0.000 2.440 330 C HA -0.168 nan 4.460 nan 0.000 0.278 330 C C 2.278 177.124 174.990 -0.239 0.000 1.295 330 C CA 3.143 61.888 59.018 -0.455 0.000 1.738 330 C CB -1.770 25.808 27.740 -0.271 0.000 1.987 330 C HN -0.333 7.591 8.230 -0.341 0.102 0.492 331 R N -0.467 119.940 120.500 -0.155 0.000 2.075 331 R HA -0.205 nan 4.340 nan 0.000 0.232 331 R C 2.544 178.812 176.300 -0.052 0.000 1.126 331 R CA 2.375 58.432 56.100 -0.070 0.000 0.963 331 R CB -0.956 29.310 30.300 -0.056 0.000 0.858 331 R HN -0.327 7.835 8.270 -0.181 0.000 0.435 332 V N -3.595 116.264 119.914 -0.091 0.000 2.427 332 V HA -0.139 nan 4.120 nan 0.000 0.248 332 V C 1.426 177.525 176.094 0.008 0.000 1.051 332 V CA 3.493 65.776 62.300 -0.028 0.000 1.048 332 V CB -1.238 30.572 31.823 -0.022 0.000 0.666 332 V HN -0.388 7.705 8.190 -0.161 0.000 0.456 333 A N 0.945 123.737 122.820 -0.046 0.000 1.877 333 A HA -0.341 nan 4.320 nan 0.000 0.216 333 A C 1.820 179.540 177.584 0.227 0.000 1.186 333 A CA 3.239 55.304 52.037 0.047 0.000 0.620 333 A CB -0.733 18.163 19.000 -0.173 0.000 0.822 333 A HN -0.262 7.721 8.150 -0.155 0.075 0.443 334 I N -1.652 119.056 120.570 0.230 0.000 2.179 334 I HA -0.590 nan 4.170 nan 0.000 0.242 334 I C 1.829 178.045 176.117 0.165 0.000 1.088 334 I CA 3.933 65.403 61.300 0.282 0.000 1.357 334 I CB -0.251 37.811 38.000 0.103 0.000 1.051 334 I HN -0.157 8.119 8.210 0.110 0.000 0.409 335 A N -1.085 121.789 122.820 0.089 0.000 1.902 335 A HA -0.342 nan 4.320 nan 0.000 0.217 335 A C 1.762 179.392 177.584 0.076 0.000 1.181 335 A CA 3.218 55.293 52.037 0.063 0.000 0.623 335 A CB -1.040 17.989 19.000 0.047 0.000 0.818 335 A HN -0.161 8.030 8.150 0.069 0.000 0.443 336 A N -1.478 121.400 122.820 0.097 0.000 1.933 336 A HA -0.267 nan 4.320 nan 0.000 0.218 336 A C 2.229 179.907 177.584 0.156 0.000 1.175 336 A CA 2.974 55.063 52.037 0.086 0.000 0.628 336 A CB -0.767 18.297 19.000 0.107 0.000 0.814 336 A HN 0.178 8.285 8.150 0.105 0.106 0.444 337 L N -2.721 118.661 121.223 0.265 0.000 2.109 337 L HA -0.433 nan 4.340 nan 0.000 0.207 337 L C 2.388 179.487 176.870 0.383 0.000 1.086 337 L CA 3.053 58.118 54.840 0.377 0.000 0.760 337 L CB -0.277 42.032 42.059 0.418 0.000 0.910 337 L HN -0.089 8.298 8.230 0.276 0.009 0.437 338 E N -0.156 120.218 120.200 0.291 0.000 2.077 338 E HA -0.386 nan 4.350 nan 0.000 0.193 338 E C 2.414 179.090 176.600 0.127 0.000 0.989 338 E CA 3.467 59.991 56.400 0.205 0.000 0.800 338 E CB -0.160 29.594 29.700 0.090 0.000 0.746 338 E HN -0.298 8.145 8.360 0.263 0.074 0.452 339 V N 0.405 120.345 119.914 0.043 0.000 2.287 339 V HA -0.396 nan 4.120 nan 0.000 0.248 339 V C 2.013 178.091 176.094 -0.026 0.000 1.053 339 V CA 4.665 66.922 62.300 -0.070 0.000 1.027 339 V CB -0.974 30.648 31.823 -0.336 0.000 0.646 339 V HN 0.052 8.267 8.190 0.041 0.000 0.447 340 L N -2.611 118.622 121.223 0.018 0.000 2.042 340 L HA -0.527 nan 4.340 nan 0.000 0.210 340 L C 2.186 178.990 176.870 -0.110 0.000 1.076 340 L CA 3.318 58.121 54.840 -0.062 0.000 0.749 340 L CB -0.649 41.399 42.059 -0.018 0.000 0.893 340 L HN -0.618 7.653 8.230 0.068 0.000 0.432 341 E N -0.783 119.483 120.200 0.110 0.000 2.008 341 E HA -0.314 nan 4.350 nan 0.000 0.191 341 E C 2.761 179.398 176.600 0.061 0.000 0.986 341 E CA 3.045 59.540 56.400 0.159 0.000 0.807 341 E CB -0.182 29.718 29.700 0.334 0.000 0.766 341 E HN -0.462 7.946 8.360 0.238 0.094 0.450 342 E N -0.027 120.218 120.200 0.075 0.000 2.070 342 E HA -0.305 nan 4.350 nan 0.000 0.197 342 E C 2.409 179.025 176.600 0.027 0.000 1.004 342 E CA 2.714 59.145 56.400 0.051 0.000 0.805 342 E CB -0.004 29.732 29.700 0.059 0.000 0.744 342 E HN 0.054 8.476 8.360 0.103 0.000 0.451 343 E N -4.521 115.687 120.200 0.013 0.000 2.476 343 E HA 0.047 nan 4.350 nan 0.000 0.191 343 E C -0.933 175.647 176.600 -0.033 0.000 1.064 343 E CA -0.550 55.854 56.400 0.006 0.000 0.866 343 E CB -0.219 29.498 29.700 0.029 0.000 0.952 343 E HN -0.551 7.815 8.360 0.011 0.000 0.492 344 N N -2.252 116.410 118.700 -0.063 0.000 2.707 344 N HA -0.354 nan 4.740 nan 0.000 0.253 344 N C 0.490 175.922 175.510 -0.131 0.000 0.998 344 N CA 0.706 53.691 53.050 -0.107 0.000 0.751 344 N CB -1.117 37.331 38.487 -0.066 0.000 0.920 344 N HN -0.238 7.914 8.380 -0.048 0.199 0.539 345 L N -3.223 117.905 121.223 -0.158 0.000 2.191 345 L HA -0.360 nan 4.340 nan 0.000 0.212 345 L C 0.923 177.690 176.870 -0.171 0.000 1.103 345 L CA 3.210 57.964 54.840 -0.142 0.000 0.769 345 L CB -0.812 41.167 42.059 -0.132 0.000 0.908 345 L HN -0.507 7.614 8.230 -0.169 0.007 0.438 346 A N -0.709 121.952 122.820 -0.265 0.000 1.845 346 A HA -0.369 nan 4.320 nan 0.000 0.215 346 A C 1.366 178.859 177.584 -0.152 0.000 1.195 346 A CA 3.906 55.791 52.037 -0.253 0.000 0.616 346 A CB -1.105 17.652 19.000 -0.405 0.000 0.832 346 A HN 0.402 8.313 8.150 -0.345 0.031 0.443 347 E N -1.556 118.560 120.200 -0.141 0.000 2.153 347 E HA -0.404 nan 4.350 nan 0.000 0.194 347 E C 2.235 178.803 176.600 -0.053 0.000 0.988 347 E CA 2.896 59.247 56.400 -0.082 0.000 0.811 347 E CB -1.128 28.530 29.700 -0.070 0.000 0.746 347 E HN -0.114 8.140 8.360 -0.177 0.000 0.466 348 N N 0.574 119.237 118.700 -0.061 0.000 2.106 348 N HA -0.296 nan 4.740 nan 0.000 0.188 348 N C 1.738 177.227 175.510 -0.035 0.000 1.029 348 N CA 3.095 56.120 53.050 -0.041 0.000 0.848 348 N CB 0.296 38.757 38.487 -0.042 0.000 1.007 348 N HN -0.591 7.642 8.380 -0.083 0.097 0.423 349 A N -0.321 122.472 122.820 -0.046 0.000 1.908 349 A HA -0.344 nan 4.320 nan 0.000 0.218 349 A C 2.173 179.758 177.584 0.003 0.000 1.181 349 A CA 3.291 55.310 52.037 -0.030 0.000 0.627 349 A CB -0.832 18.147 19.000 -0.036 0.000 0.818 349 A HN 0.176 8.286 8.150 -0.066 0.000 0.445 350 D N -1.843 118.565 120.400 0.013 0.000 2.084 350 D HA -0.268 nan 4.640 nan 0.000 0.194 350 D C 2.358 178.680 176.300 0.037 0.000 0.990 350 D CA 2.997 57.029 54.000 0.054 0.000 0.826 350 D CB -0.080 40.752 40.800 0.054 0.000 0.971 350 D HN -0.210 8.152 8.370 -0.013 0.000 0.453 351 K N -0.749 119.660 120.400 0.015 0.000 1.991 351 K HA -0.307 nan 4.320 nan 0.000 0.212 351 K C 2.842 179.448 176.600 0.010 0.000 1.049 351 K CA 3.282 59.577 56.287 0.012 0.000 0.932 351 K CB 0.092 32.594 32.500 0.003 0.000 0.717 351 K HN -0.387 7.865 8.250 0.004 0.000 0.441 352 L N -2.705 118.519 121.223 0.001 0.000 2.201 352 L HA -0.293 nan 4.340 nan 0.000 0.212 352 L C 2.216 179.088 176.870 0.003 0.000 1.105 352 L CA 2.388 57.226 54.840 -0.003 0.000 0.775 352 L CB -0.580 41.469 42.059 -0.016 0.000 0.913 352 L HN 0.158 8.385 8.230 -0.004 0.000 0.440 353 G N -0.530 108.275 108.800 0.009 0.000 2.422 353 G HA2 -0.366 nan 3.960 nan 0.000 0.218 353 G HA3 -0.366 nan 3.960 nan 0.000 0.218 353 G C 0.931 175.847 174.900 0.026 0.000 1.146 353 G CA 2.089 47.201 45.100 0.020 0.000 0.769 353 G HN -0.140 8.132 8.290 0.010 0.023 0.547 354 I N 2.537 123.122 120.570 0.025 0.000 2.163 354 I HA -0.546 nan 4.170 nan 0.000 0.243 354 I C 1.611 177.739 176.117 0.019 0.000 1.085 354 I CA 3.919 65.232 61.300 0.023 0.000 1.347 354 I CB 0.047 38.061 38.000 0.023 0.000 1.044 354 I HN -0.835 7.384 8.210 0.026 0.007 0.408 355 I N -1.010 119.569 120.570 0.014 0.000 2.163 355 I HA -0.553 nan 4.170 nan 0.000 0.243 355 I C 1.857 177.979 176.117 0.008 0.000 1.085 355 I CA 4.180 65.485 61.300 0.009 0.000 1.347 355 I CB -0.303 37.699 38.000 0.003 0.000 1.044 355 I HN -0.876 7.342 8.210 0.014 0.000 0.408 356 L N -0.511 120.720 121.223 0.013 0.000 1.990 356 L HA -0.484 nan 4.340 nan 0.000 0.213 356 L C 2.129 179.019 176.870 0.033 0.000 1.072 356 L CA 4.013 58.865 54.840 0.020 0.000 0.755 356 L CB -0.789 41.295 42.059 0.042 0.000 0.889 356 L HN 0.058 8.296 8.230 0.014 0.000 0.432 357 R N -1.672 118.853 120.500 0.043 0.000 2.075 357 R HA -0.428 nan 4.340 nan 0.000 0.232 357 R C 2.441 178.762 176.300 0.035 0.000 1.126 357 R CA 3.976 60.106 56.100 0.050 0.000 0.963 357 R CB -0.287 30.040 30.300 0.044 0.000 0.858 357 R HN 0.316 8.610 8.270 0.039 0.000 0.435 358 N N -0.665 118.050 118.700 0.024 0.000 2.104 358 N HA -0.286 nan 4.740 nan 0.000 0.190 358 N C 2.106 177.625 175.510 0.016 0.000 1.024 358 N CA 2.935 55.996 53.050 0.019 0.000 0.853 358 N CB -0.603 37.892 38.487 0.014 0.000 1.008 358 N HN 0.016 8.410 8.380 0.023 0.000 0.424 359 E N -0.967 119.238 120.200 0.009 0.000 2.072 359 E HA -0.192 nan 4.350 nan 0.000 0.191 359 E C 2.816 179.420 176.600 0.007 0.000 0.985 359 E CA 2.092 58.492 56.400 -0.000 0.000 0.801 359 E CB -0.042 29.646 29.700 -0.020 0.000 0.750 359 E HN -0.208 8.157 8.360 0.008 0.000 0.452 360 L N -0.024 121.210 121.223 0.018 0.000 2.083 360 L HA -0.314 nan 4.340 nan 0.000 0.209 360 L C 2.521 179.421 176.870 0.050 0.000 1.083 360 L CA 2.871 57.737 54.840 0.042 0.000 0.752 360 L CB -0.199 41.913 42.059 0.088 0.000 0.899 360 L HN 0.019 8.260 8.230 0.018 0.000 0.433 361 M N -2.309 117.316 119.600 0.042 0.000 2.549 361 M HA -0.274 nan 4.480 nan 0.000 0.260 361 M C 0.992 177.313 176.300 0.034 0.000 1.076 361 M CA 2.721 58.044 55.300 0.038 0.000 1.090 361 M CB -0.333 32.286 32.600 0.031 0.000 1.418 361 M HN -0.064 8.232 8.290 0.037 0.016 0.486 362 K N -2.033 118.385 120.400 0.030 0.000 2.432 362 K HA -0.084 nan 4.320 nan 0.000 0.196 362 K C 0.018 176.640 176.600 0.035 0.000 1.038 362 K CA 0.524 56.827 56.287 0.027 0.000 0.986 362 K CB 0.393 32.904 32.500 0.018 0.000 0.782 362 K HN -0.531 7.550 8.250 0.027 0.185 0.485 363 L N 1.347 122.598 121.223 0.046 0.000 2.452 363 L HA 0.053 nan 4.340 nan 0.000 0.267 363 L C -1.410 175.500 176.870 0.067 0.000 1.188 363 L CA -2.115 52.763 54.840 0.063 0.000 0.821 363 L CB -0.448 41.660 42.059 0.080 0.000 1.102 363 L HN -0.625 7.460 8.230 0.046 0.171 0.470 364 P HA 0.064 nan 4.420 nan 0.000 0.267 364 P C 0.429 177.783 177.300 0.089 0.000 1.209 364 P CA -0.133 63.013 63.100 0.076 0.000 0.763 364 P CB 0.757 32.504 31.700 0.078 0.000 0.816 365 S N 3.596 119.337 115.700 0.068 0.000 2.419 365 S HA -0.327 nan 4.470 nan 0.000 0.235 365 S C 0.181 174.833 174.600 0.086 0.000 1.019 365 S CA 2.735 60.974 58.200 0.066 0.000 0.982 365 S CB -0.172 63.056 63.200 0.047 0.000 0.789 365 S HN 0.487 8.830 8.310 0.055 0.000 0.490 366 D N -2.866 117.589 120.400 0.093 0.000 2.348 366 D HA -0.075 nan 4.640 nan 0.000 0.216 366 D C -0.104 176.326 176.300 0.216 0.000 0.970 366 D CA 1.552 55.619 54.000 0.112 0.000 0.889 366 D CB -0.128 40.712 40.800 0.068 0.000 0.912 366 D HN -0.009 8.376 8.370 0.079 0.032 0.524 367 V N -1.222 118.844 119.914 0.253 0.000 2.784 367 V HA 0.153 nan 4.120 nan 0.000 0.231 367 V C -0.529 175.689 176.094 0.206 0.000 1.128 367 V CA 2.024 64.602 62.300 0.464 0.000 1.178 367 V CB 2.400 34.500 31.823 0.462 0.000 0.943 367 V HN -0.365 7.725 8.190 0.179 0.207 0.500 368 V N -0.459 119.529 119.914 0.122 0.000 2.333 368 V HA 0.139 nan 4.120 nan 0.000 0.274 368 V C 0.370 176.488 176.094 0.040 0.000 1.028 368 V CA 0.211 62.535 62.300 0.040 0.000 0.851 368 V CB -0.417 31.438 31.823 0.053 0.000 1.000 368 V HN -0.040 8.236 8.190 0.143 0.000 0.456 369 T N 4.275 118.837 114.554 0.015 0.000 3.067 369 T HA 0.069 nan 4.350 nan 0.000 0.261 369 T C -0.039 174.668 174.700 0.011 0.000 1.110 369 T CA 0.222 62.332 62.100 0.017 0.000 1.113 369 T CB 0.326 69.200 68.868 0.009 0.000 0.917 369 T HN 0.689 8.921 8.240 -0.013 0.000 0.499 370 A N -0.414 122.409 122.820 0.006 0.000 2.594 370 A HA 0.204 nan 4.320 nan 0.000 0.296 370 A C -3.029 174.564 177.584 0.014 0.000 1.056 370 A CA 0.082 52.124 52.037 0.009 0.000 0.693 370 A CB 1.788 20.789 19.000 0.001 0.000 1.278 370 A HN -0.692 7.421 8.150 -0.002 0.037 0.408 371 V N 1.226 121.155 119.914 0.025 0.000 2.525 371 V HA 0.699 nan 4.120 nan 0.000 0.299 371 V C -1.305 174.810 176.094 0.035 0.000 1.034 371 V CA -0.574 61.752 62.300 0.042 0.000 0.863 371 V CB 1.697 33.555 31.823 0.059 0.000 0.999 371 V HN 0.244 8.448 8.190 0.023 0.000 0.423 372 R N 3.810 124.332 120.500 0.037 0.000 2.764 372 R HA 0.520 nan 4.340 nan 0.000 0.270 372 R C -1.933 174.389 176.300 0.037 0.000 1.014 372 R CA -1.716 54.401 56.100 0.029 0.000 0.904 372 R CB 3.558 33.871 30.300 0.020 0.000 1.236 372 R HN 1.012 9.306 8.270 0.041 0.000 0.466 373 G N -2.007 106.809 108.800 0.026 0.000 2.369 373 G HA2 -0.105 nan 3.960 nan 0.000 0.293 373 G HA3 -0.105 nan 3.960 nan 0.000 0.293 373 G C -2.276 172.627 174.900 0.004 0.000 1.301 373 G CA -0.209 44.908 45.100 0.028 0.000 0.913 373 G HN -0.169 8.129 8.290 0.014 0.000 0.540 374 K N -0.179 120.229 120.400 0.012 0.000 2.525 374 K HA 0.456 nan 4.320 nan 0.000 0.254 374 K C -0.160 176.474 176.600 0.057 0.000 0.934 374 K CA -1.195 55.088 56.287 -0.007 0.000 0.802 374 K CB 3.467 35.923 32.500 -0.074 0.000 1.295 374 K HN 0.535 8.805 8.250 0.034 0.000 0.433 375 G N 3.527 112.375 108.800 0.080 0.000 2.614 375 G HA2 -0.372 nan 3.960 nan 0.000 0.303 375 G HA3 -0.372 nan 3.960 nan 0.000 0.303 375 G C 0.189 175.110 174.900 0.036 0.000 1.270 375 G CA 1.395 46.541 45.100 0.076 0.000 0.988 375 G HN 0.490 8.828 8.290 0.080 0.000 0.551 376 L N 1.559 122.790 121.223 0.013 0.000 2.783 376 L HA 0.344 nan 4.340 nan 0.000 0.236 376 L C -0.785 176.083 176.870 -0.003 0.000 1.225 376 L CA -1.301 53.526 54.840 -0.020 0.000 1.026 376 L CB -1.699 40.313 42.059 -0.079 0.000 1.314 376 L HN 0.037 8.276 8.230 0.016 0.000 0.489 377 L N 2.197 123.440 121.223 0.033 0.000 2.335 377 L HA 0.304 nan 4.340 nan 0.000 0.268 377 L C -2.691 174.213 176.870 0.057 0.000 1.037 377 L CA -0.953 53.915 54.840 0.047 0.000 0.895 377 L CB 0.791 42.885 42.059 0.058 0.000 1.266 377 L HN 0.066 8.238 8.230 0.042 0.084 0.439 378 N N 4.902 123.649 118.700 0.079 0.000 2.509 378 N HA 0.842 nan 4.740 nan 0.000 0.280 378 N C -2.569 172.985 175.510 0.073 0.000 1.306 378 N CA -0.958 52.149 53.050 0.096 0.000 0.782 378 N CB 4.972 43.550 38.487 0.152 0.000 1.493 378 N HN -0.300 8.133 8.380 0.088 0.000 0.498 379 A N -1.697 121.148 122.820 0.042 0.000 2.605 379 A HA 0.854 nan 4.320 nan 0.000 0.294 379 A C -2.849 174.703 177.584 -0.053 0.000 1.062 379 A CA -0.291 51.702 52.037 -0.073 0.000 0.682 379 A CB 3.539 22.494 19.000 -0.074 0.000 1.278 379 A HN 1.000 9.189 8.150 0.065 0.000 0.410 380 I N -4.503 115.975 120.570 -0.154 0.000 2.646 380 I HA 0.881 nan 4.170 nan 0.000 0.299 380 I C -1.687 174.357 176.117 -0.122 0.000 1.036 380 I CA -2.361 58.893 61.300 -0.076 0.000 1.074 380 I CB 3.231 41.232 38.000 0.002 0.000 1.258 380 I HN 0.613 8.628 8.210 -0.325 0.000 0.430 381 V N 4.096 123.961 119.914 -0.081 0.000 2.328 381 V HA 0.537 nan 4.120 nan 0.000 0.278 381 V C -0.633 175.384 176.094 -0.129 0.000 1.021 381 V CA -1.379 60.863 62.300 -0.097 0.000 0.838 381 V CB -0.038 31.752 31.823 -0.056 0.000 0.999 381 V HN 0.595 8.658 8.190 -0.046 0.099 0.447 382 I N 8.099 128.543 120.570 -0.211 0.000 2.416 382 I HA 0.175 nan 4.170 nan 0.000 0.288 382 I C -0.579 175.374 176.117 -0.273 0.000 1.051 382 I CA -2.136 58.954 61.300 -0.350 0.000 1.375 382 I CB -0.277 37.391 38.000 -0.553 0.000 1.407 382 I HN 0.914 8.901 8.210 -0.208 0.098 0.516 383 K N 8.956 129.246 120.400 -0.183 0.000 2.167 383 K HA -0.092 nan 4.320 nan 0.000 0.275 383 K C -1.117 175.482 176.600 -0.001 0.000 1.103 383 K CA -0.675 55.605 56.287 -0.013 0.000 0.963 383 K CB -0.053 32.531 32.500 0.140 0.000 1.243 383 K HN 0.457 8.603 8.250 -0.173 0.000 0.407 384 E N 6.210 126.362 120.200 -0.079 0.000 2.417 384 E HA -0.149 nan 4.350 nan 0.000 0.261 384 E C -0.599 176.087 176.600 0.143 0.000 1.000 384 E CA 0.736 57.110 56.400 -0.043 0.000 0.919 384 E CB 0.578 30.243 29.700 -0.059 0.000 0.955 384 E HN -0.276 8.029 8.360 -0.091 0.000 0.455 385 T N 3.712 118.456 114.554 0.317 0.000 2.724 385 T HA 0.319 nan 4.350 nan 0.000 0.274 385 T C -0.129 174.688 174.700 0.195 0.000 0.984 385 T CA -1.947 60.303 62.100 0.250 0.000 1.024 385 T CB 1.171 70.187 68.868 0.246 0.000 1.320 385 T HN -0.078 8.443 8.240 0.468 0.000 0.555 386 K N -0.911 119.560 120.400 0.119 0.000 2.052 386 K HA -0.269 nan 4.320 nan 0.000 0.215 386 K C 0.710 177.378 176.600 0.113 0.000 1.053 386 K CA 2.545 58.885 56.287 0.088 0.000 0.934 386 K CB -0.201 32.329 32.500 0.051 0.000 0.717 386 K HN 0.390 8.696 8.250 0.094 0.000 0.450 387 D N -2.993 117.486 120.400 0.130 0.000 2.255 387 D HA 0.111 nan 4.640 nan 0.000 0.224 387 D C 0.006 176.481 176.300 0.292 0.000 0.997 387 D CA 2.528 56.627 54.000 0.165 0.000 0.906 387 D CB 0.918 41.785 40.800 0.112 0.000 1.047 387 D HN -0.129 8.300 8.370 0.098 0.000 0.458 388 W N -1.629 119.699 121.300 0.047 0.000 2.183 388 W HA 0.125 nan 4.660 nan 0.000 0.348 388 W C -1.908 174.568 176.519 -0.071 0.000 1.257 388 W CA -2.527 54.794 57.345 -0.040 0.000 1.324 388 W CB 0.603 29.899 29.460 -0.273 0.000 1.144 388 W HN -0.400 8.003 8.180 0.371 0.000 0.622 389 D N -4.431 115.905 120.400 -0.107 0.000 2.671 389 D HA 0.111 nan 4.640 nan 0.000 0.273 389 D C -0.487 175.650 176.300 -0.271 0.000 1.264 389 D CA -0.582 53.280 54.000 -0.230 0.000 0.788 389 D CB 2.235 43.018 40.800 -0.028 0.000 1.324 389 D HN -0.284 8.049 8.370 -0.061 0.000 0.424 390 A N -0.989 121.696 122.820 -0.225 0.000 1.948 390 A HA -0.271 nan 4.320 nan 0.000 0.220 390 A C 1.445 179.014 177.584 -0.025 0.000 1.177 390 A CA 3.389 55.321 52.037 -0.174 0.000 0.636 390 A CB -0.358 18.564 19.000 -0.129 0.000 0.815 390 A HN 0.409 8.437 8.150 -0.203 0.000 0.449 391 W N -1.383 119.857 121.300 -0.101 0.000 2.355 391 W HA -0.429 nan 4.660 nan 0.000 0.309 391 W C 1.569 178.095 176.519 0.012 0.000 1.206 391 W CA 3.312 60.637 57.345 -0.033 0.000 1.284 391 W CB 0.151 29.603 29.460 -0.014 0.000 1.145 391 W HN -0.558 7.832 8.180 0.220 -0.078 0.502 392 K N -1.791 118.717 120.400 0.180 0.000 2.057 392 K HA -0.456 nan 4.320 nan 0.000 0.207 392 K C 2.229 178.934 176.600 0.175 0.000 1.049 392 K CA 3.821 60.224 56.287 0.193 0.000 0.931 392 K CB -0.125 32.552 32.500 0.295 0.000 0.714 392 K HN -0.396 8.295 8.250 0.229 -0.303 0.440 393 V N -0.209 119.704 119.914 -0.002 0.000 2.332 393 V HA -0.386 nan 4.120 nan 0.000 0.248 393 V C 2.041 178.160 176.094 0.042 0.000 1.055 393 V CA 4.451 66.759 62.300 0.013 0.000 1.038 393 V CB -0.870 30.809 31.823 -0.240 0.000 0.651 393 V HN -0.054 8.063 8.190 -0.123 0.000 0.450 394 C N -0.524 118.722 119.300 -0.092 0.000 2.435 394 C HA -0.265 nan 4.460 nan 0.000 0.279 394 C C 2.151 177.020 174.990 -0.201 0.000 1.321 394 C CA 4.402 63.323 59.018 -0.161 0.000 1.752 394 C CB -2.117 25.452 27.740 -0.285 0.000 1.959 394 C HN -0.139 7.939 8.230 -0.126 0.076 0.500 395 L N 0.170 121.253 121.223 -0.234 0.000 2.027 395 L HA -0.427 nan 4.340 nan 0.000 0.206 395 L C 1.996 178.855 176.870 -0.018 0.000 1.074 395 L CA 3.431 58.163 54.840 -0.179 0.000 0.745 395 L CB -0.525 41.451 42.059 -0.139 0.000 0.898 395 L HN 0.320 8.295 8.230 -0.232 0.116 0.433 396 R N -0.744 119.801 120.500 0.076 0.000 2.092 396 R HA -0.297 nan 4.340 nan 0.000 0.231 396 R C 2.638 178.989 176.300 0.084 0.000 1.119 396 R CA 3.318 59.477 56.100 0.097 0.000 0.970 396 R CB -0.046 30.353 30.300 0.164 0.000 0.864 396 R HN -0.100 8.246 8.270 0.128 0.000 0.440 397 L N -1.074 120.201 121.223 0.087 0.000 2.046 397 L HA -0.315 nan 4.340 nan 0.000 0.208 397 L C 1.529 178.442 176.870 0.072 0.000 1.077 397 L CA 2.852 57.732 54.840 0.067 0.000 0.747 397 L CB -0.513 41.581 42.059 0.058 0.000 0.896 397 L HN 0.299 8.480 8.230 0.092 0.104 0.432 398 R N -0.688 119.842 120.500 0.050 0.000 2.083 398 R HA -0.402 nan 4.340 nan 0.000 0.237 398 R C 2.355 178.786 176.300 0.217 0.000 1.137 398 R CA 3.659 59.819 56.100 0.100 0.000 0.951 398 R CB -0.497 29.790 30.300 -0.022 0.000 0.851 398 R HN -0.143 7.944 8.270 0.003 0.185 0.434 399 D N -2.048 118.425 120.400 0.121 0.000 2.218 399 D HA -0.174 nan 4.640 nan 0.000 0.204 399 D C 1.137 177.479 176.300 0.070 0.000 0.976 399 D CA 2.386 56.445 54.000 0.098 0.000 0.853 399 D CB -0.569 40.263 40.800 0.053 0.000 0.939 399 D HN -0.114 8.225 8.370 0.076 0.077 0.481 400 N N -3.073 115.670 118.700 0.071 0.000 2.314 400 N HA 0.077 nan 4.740 nan 0.000 0.200 400 N C -0.053 175.494 175.510 0.063 0.000 1.135 400 N CA -0.005 53.072 53.050 0.044 0.000 0.835 400 N CB 0.945 39.450 38.487 0.029 0.000 0.989 400 N HN -0.551 7.725 8.380 0.083 0.154 0.478 401 G N -1.864 107.000 108.800 0.106 0.000 2.132 401 G HA2 -0.360 nan 3.960 nan 0.000 0.234 401 G HA3 -0.360 nan 3.960 nan 0.000 0.234 401 G C -2.146 172.946 174.900 0.320 0.000 0.989 401 G CA 0.264 45.435 45.100 0.118 0.000 0.676 401 G HN 0.036 8.226 8.290 0.154 0.192 0.522 402 L N -1.208 120.181 121.223 0.277 0.000 2.409 402 L HA 0.785 nan 4.340 nan 0.000 0.272 402 L C -2.070 174.887 176.870 0.144 0.000 0.980 402 L CA -1.092 53.867 54.840 0.198 0.000 0.826 402 L CB 2.449 44.468 42.059 -0.067 0.000 1.268 402 L HN -0.297 8.067 8.230 0.223 0.000 0.407 403 L N 6.449 127.761 121.223 0.149 0.000 2.272 403 L HA 0.397 nan 4.340 nan 0.000 0.289 403 L C -1.880 175.049 176.870 0.097 0.000 1.032 403 L CA -0.864 53.993 54.840 0.029 0.000 0.810 403 L CB 0.865 42.876 42.059 -0.080 0.000 1.205 403 L HN 0.933 9.306 8.230 0.238 0.000 0.422 404 A N 3.291 126.133 122.820 0.036 0.000 2.602 404 A HA 0.508 nan 4.320 nan 0.000 0.290 404 A C -1.868 175.681 177.584 -0.057 0.000 1.114 404 A CA -0.529 51.544 52.037 0.060 0.000 0.683 404 A CB 3.184 22.302 19.000 0.196 0.000 1.281 404 A HN 0.014 8.143 8.150 -0.036 0.000 0.416 405 K N -1.592 118.777 120.400 -0.053 0.000 2.498 405 K HA 0.500 nan 4.320 nan 0.000 0.254 405 K C -2.725 173.863 176.600 -0.020 0.000 0.933 405 K CA -3.328 52.936 56.287 -0.038 0.000 0.806 405 K CB 2.966 35.483 32.500 0.028 0.000 1.301 405 K HN 0.415 8.644 8.250 -0.035 0.000 0.432 406 P HA 0.279 nan 4.420 nan 0.000 0.280 406 P C -0.563 176.723 177.300 -0.022 0.000 1.244 406 P CA -0.117 62.975 63.100 -0.013 0.000 0.784 406 P CB 0.595 32.326 31.700 0.052 0.000 0.913 407 T N -1.381 113.111 114.554 -0.103 0.000 2.901 407 T HA -0.055 nan 4.350 nan 0.000 0.252 407 T C 0.707 175.159 174.700 -0.412 0.000 1.035 407 T CA 0.895 62.846 62.100 -0.247 0.000 1.142 407 T CB 0.507 69.220 68.868 -0.259 0.000 0.869 407 T HN 0.583 8.657 8.240 -0.105 0.103 0.442 408 H N 1.304 120.335 119.070 -0.065 0.000 2.624 408 H HA 0.248 nan 4.556 nan 0.000 0.233 408 H C 0.345 175.633 175.328 -0.066 0.000 1.376 408 H CA -0.633 55.373 56.048 -0.070 0.000 1.137 408 H CB 0.396 30.114 29.762 -0.074 0.000 1.867 408 H HN -0.434 7.816 8.280 -0.050 0.000 0.547 409 G N 3.663 112.481 108.800 0.031 0.000 2.674 409 G HA2 -0.544 nan 3.960 nan 0.000 0.236 409 G HA3 -0.544 nan 3.960 nan 0.000 0.236 409 G C -0.173 174.707 174.900 -0.033 0.000 1.178 409 G CA 1.894 46.995 45.100 0.001 0.000 0.721 409 G HN 0.448 8.743 8.290 0.008 0.000 0.515 410 D N -0.757 119.617 120.400 -0.044 0.000 2.503 410 D HA 0.166 nan 4.640 nan 0.000 0.218 410 D C -1.313 174.917 176.300 -0.116 0.000 1.183 410 D CA -0.661 53.277 54.000 -0.104 0.000 0.827 410 D CB 1.448 42.191 40.800 -0.095 0.000 1.034 410 D HN 0.137 8.415 8.370 -0.008 0.087 0.510 411 I N -0.615 119.905 120.570 -0.083 0.000 2.406 411 I HA 0.546 nan 4.170 nan 0.000 0.290 411 I C -1.494 174.528 176.117 -0.158 0.000 0.999 411 I CA -1.004 60.233 61.300 -0.105 0.000 1.124 411 I CB 2.284 40.259 38.000 -0.042 0.000 1.289 411 I HN -0.600 7.580 8.210 -0.050 0.000 0.441 412 I N 6.112 126.528 120.570 -0.257 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 -0.517 0.000 0.992 412 I CA -1.612 59.459 61.300 -0.381 0.000 1.154 412 I CB 2.242 39.940 38.000 -0.504 0.000 1.315 412 I HN 0.966 9.018 8.210 -0.264 0.000 0.448 413 R N 6.863 127.147 120.500 -0.359 0.000 2.357 413 R HA 0.309 nan 4.340 nan 0.000 0.296 413 R C -0.800 175.366 176.300 -0.223 0.000 1.052 413 R CA -0.444 55.511 56.100 -0.243 0.000 0.988 413 R CB 1.637 31.905 30.300 -0.053 0.000 1.025 413 R HN -0.227 7.895 8.270 -0.247 0.000 0.469 414 F N 7.027 127.039 119.950 0.103 0.000 2.532 414 F HA 0.170 nan 4.527 nan 0.000 0.365 414 F C -2.031 173.782 175.800 0.023 0.000 1.112 414 F CA -2.073 56.053 58.000 0.211 0.000 1.082 414 F CB 1.179 40.356 39.000 0.294 0.000 1.319 414 F HN 0.620 8.839 8.300 0.059 0.117 0.457 415 A N 3.942 126.811 122.820 0.083 0.000 2.943 415 A HA 0.546 nan 4.320 nan 0.000 0.327 415 A C -3.129 174.284 177.584 -0.286 0.000 1.141 415 A CA -2.511 49.464 52.037 -0.103 0.000 0.773 415 A CB 0.923 19.914 19.000 -0.015 0.000 1.143 415 A HN 0.900 9.036 8.150 0.162 0.110 0.463 416 P HA 0.497 nan 4.420 nan 0.000 0.281 416 P C -2.310 174.800 177.300 -0.316 0.000 1.249 416 P CA -2.455 60.270 63.100 -0.625 0.000 0.810 416 P CB -0.670 30.320 31.700 -1.183 0.000 1.008 417 P HA -0.141 nan 4.420 nan 0.000 0.264 417 P C 0.536 177.762 177.300 -0.122 0.000 1.179 417 P CA 0.752 63.765 63.100 -0.146 0.000 0.763 417 P CB 0.027 31.655 31.700 -0.121 0.000 0.806 418 L N 3.533 124.702 121.223 -0.090 0.000 2.549 418 L HA -0.281 nan 4.340 nan 0.000 0.230 418 L C 0.750 177.590 176.870 -0.050 0.000 1.162 418 L CA 2.381 57.176 54.840 -0.074 0.000 0.834 418 L CB -0.828 41.190 42.059 -0.069 0.000 0.947 418 L HN 0.273 8.358 8.230 -0.082 0.096 0.452 419 V N -8.044 111.851 119.914 -0.031 0.000 3.623 419 V HA 0.068 nan 4.120 nan 0.000 0.271 419 V C 0.186 176.278 176.094 -0.004 0.000 1.248 419 V CA -1.430 60.872 62.300 0.004 0.000 1.156 419 V CB -1.338 30.517 31.823 0.053 0.000 0.870 419 V HN -0.504 7.586 8.190 -0.039 0.077 0.453 420 I N 0.115 120.665 120.570 -0.034 0.000 2.813 420 I HA -0.166 nan 4.170 nan 0.000 0.287 420 I C -0.523 175.594 176.117 0.001 0.000 1.196 420 I CA 0.643 61.928 61.300 -0.024 0.000 1.421 420 I CB 1.231 39.194 38.000 -0.061 0.000 1.365 420 I HN -0.537 7.555 8.210 -0.058 0.083 0.591 421 K N 7.186 127.604 120.400 0.029 0.000 2.166 421 K HA 0.237 nan 4.320 nan 0.000 0.245 421 K C -0.357 176.262 176.600 0.032 0.000 0.967 421 K CA -1.662 54.646 56.287 0.035 0.000 0.863 421 K CB 1.630 34.163 32.500 0.055 0.000 1.107 421 K HN -0.028 8.488 8.250 0.048 -0.236 0.436 422 E N 2.165 122.379 120.200 0.024 0.000 2.085 422 E HA -0.426 nan 4.350 nan 0.000 0.194 422 E C 1.480 178.093 176.600 0.022 0.000 0.994 422 E CA 4.229 60.639 56.400 0.017 0.000 0.801 422 E CB -0.172 29.536 29.700 0.014 0.000 0.743 422 E HN 0.619 8.993 8.360 0.023 0.000 0.453 423 D N -2.057 118.366 120.400 0.039 0.000 2.117 423 D HA -0.222 nan 4.640 nan 0.000 0.198 423 D C 2.201 178.542 176.300 0.069 0.000 0.982 423 D CA 3.105 57.134 54.000 0.049 0.000 0.828 423 D CB -1.471 39.366 40.800 0.061 0.000 0.967 423 D HN 0.314 8.710 8.370 0.043 0.000 0.464 424 E N -0.229 120.036 120.200 0.108 0.000 2.077 424 E HA -0.269 nan 4.350 nan 0.000 0.193 424 E C 2.329 178.936 176.600 0.011 0.000 0.989 424 E CA 2.456 58.970 56.400 0.190 0.000 0.800 424 E CB -0.362 29.491 29.700 0.255 0.000 0.746 424 E HN -0.118 8.301 8.360 0.098 0.000 0.452 425 L N 0.086 121.307 121.223 -0.003 0.000 2.017 425 L HA -0.321 nan 4.340 nan 0.000 0.208 425 L C 1.685 178.496 176.870 -0.099 0.000 1.073 425 L CA 3.242 58.059 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 0.433 8.596 8.230 0.027 0.083 0.432 426 R N -1.499 118.964 120.500 -0.061 0.000 2.105 426 R HA -0.428 nan 4.340 nan 0.000 0.239 426 R C 2.238 178.475 176.300 -0.105 0.000 1.135 426 R CA 3.585 59.645 56.100 -0.066 0.000 0.967 426 R CB -0.500 29.785 30.300 -0.025 0.000 0.861 426 R HN 0.306 8.381 8.270 -0.025 0.180 0.442 427 E N -0.633 119.505 120.200 -0.104 0.000 2.047 427 E HA -0.303 nan 4.350 nan 0.000 0.191 427 E C 2.235 178.654 176.600 -0.301 0.000 0.987 427 E CA 3.193 59.530 56.400 -0.106 0.000 0.799 427 E CB -0.084 29.653 29.700 0.063 0.000 0.752 427 E HN 0.024 8.238 8.360 -0.065 0.106 0.449 428 S N 0.229 115.546 115.700 -0.638 0.000 2.382 428 S HA -0.308 nan 4.470 nan 0.000 0.228 428 S C 2.397 176.636 174.600 -0.601 0.000 1.027 428 S CA 3.232 60.896 58.200 -0.893 0.000 0.991 428 S CB -0.117 62.336 63.200 -1.246 0.000 0.823 428 S HN -0.226 7.698 8.310 -0.642 0.000 0.469 429 I N 2.750 123.073 120.570 -0.412 0.000 2.208 429 I HA -0.531 nan 4.170 nan 0.000 0.245 429 I C 1.925 177.900 176.117 -0.236 0.000 1.097 429 I CA 4.234 65.348 61.300 -0.310 0.000 1.363 429 I CB -0.408 37.485 38.000 -0.178 0.000 1.051 429 I HN 0.498 8.388 8.210 -0.347 0.112 0.413 430 E N -0.394 119.695 120.200 -0.184 0.000 2.150 430 E HA -0.254 nan 4.350 nan 0.000 0.193 430 E C 2.732 179.262 176.600 -0.117 0.000 0.985 430 E CA 2.698 59.028 56.400 -0.116 0.000 0.814 430 E CB -0.619 29.036 29.700 -0.074 0.000 0.752 430 E HN -0.591 7.569 8.360 -0.188 0.087 0.466 431 I N 0.271 120.738 120.570 -0.171 0.000 2.315 431 I HA -0.441 nan 4.170 nan 0.000 0.248 431 I C 2.043 178.076 176.117 -0.140 0.000 1.117 431 I CA 4.064 65.282 61.300 -0.137 0.000 1.404 431 I CB -0.097 37.804 38.000 -0.165 0.000 1.071 431 I HN -0.432 7.521 8.210 -0.232 0.117 0.419 432 I N 0.275 120.702 120.570 -0.239 0.000 2.202 432 I HA -0.656 nan 4.170 nan 0.000 0.242 432 I C 1.672 177.754 176.117 -0.058 0.000 1.091 432 I CA 4.674 65.854 61.300 -0.200 0.000 1.368 432 I CB -0.468 37.289 38.000 -0.405 0.000 1.058 432 I HN 0.218 8.132 8.210 -0.327 0.099 0.410 433 N N 0.212 118.871 118.700 -0.068 0.000 2.043 433 N HA -0.365 nan 4.740 nan 0.000 0.193 433 N C 2.174 177.705 175.510 0.035 0.000 1.037 433 N CA 3.427 56.474 53.050 -0.005 0.000 0.851 433 N CB -0.391 38.082 38.487 -0.022 0.000 1.027 433 N HN 0.039 8.281 8.380 -0.121 0.065 0.422 434 K N -0.764 119.643 120.400 0.012 0.000 2.032 434 K HA -0.306 nan 4.320 nan 0.000 0.209 434 K C 2.620 179.260 176.600 0.066 0.000 1.048 434 K CA 3.191 59.494 56.287 0.026 0.000 0.927 434 K CB -0.551 31.950 32.500 0.002 0.000 0.712 434 K HN 0.064 8.303 8.250 -0.018 0.000 0.441 435 T N 2.761 117.366 114.554 0.085 0.000 2.708 435 T HA -0.221 nan 4.350 nan 0.000 0.266 435 T C 2.652 177.577 174.700 0.374 0.000 1.037 435 T CA 3.996 66.201 62.100 0.175 0.000 1.146 435 T CB -0.414 68.555 68.868 0.169 0.000 0.865 435 T HN -0.607 7.661 8.240 0.046 0.000 0.435 436 I N 1.980 122.735 120.570 0.309 0.000 2.226 436 I HA -0.321 nan 4.170 nan 0.000 0.245 436 I C 1.713 178.091 176.117 0.436 0.000 1.100 436 I CA 2.581 64.117 61.300 0.393 0.000 1.374 436 I CB -0.906 37.233 38.000 0.232 0.000 1.057 436 I HN 0.257 8.582 8.210 0.192 0.000 0.413 437 L N -2.264 119.110 121.223 0.252 0.000 2.627 437 L HA -0.061 nan 4.340 nan 0.000 0.232 437 L C 0.800 177.739 176.870 0.115 0.000 1.150 437 L CA 0.970 55.909 54.840 0.165 0.000 0.917 437 L CB -0.700 41.413 42.059 0.091 0.000 1.104 437 L HN 0.056 8.310 8.230 0.190 0.090 0.445 438 S N -0.761 115.020 115.700 0.135 0.000 2.540 438 S HA 0.043 nan 4.470 nan 0.000 0.218 438 S C 0.038 174.535 174.600 -0.171 0.000 0.977 438 S CA 0.984 59.151 58.200 -0.056 0.000 0.918 438 S CB 1.307 64.414 63.200 -0.154 0.000 0.806 438 S HN -0.382 7.912 8.310 0.282 0.184 0.496 439 F N 0.000 119.945 119.950 -0.008 0.000 2.286 439 F HA 0.000 nan 4.527 nan 0.000 0.279 439 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 439 F CB 0.000 38.951 39.000 -0.082 0.000 1.145 439 F HN 0.000 8.484 8.300 0.395 0.053 0.574