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 2r6h_1_A DATA FIRST_RESID 128 DATA SEQUENCE GVKEWECEVL SNKNVSTFIK EFVVKLPEGE TXNFKSGSYA QIKIPKYNIR DATA SEQUENCE YADYDIQDRF RGDWDKXDAW SLTCKNEEET VRAYSXANYP AEGNIITLNV DATA SEQUENCE RIATPPFDRA ANKWKAGIKP GISSSYIFSL KPGDKVXXSG PYGDFHIQDT DATA SEQUENCE DAEXLYIGGG AGXAPLRAQI LHLFRTLKTG RKVSYWYGAR SKNEIFYEED DATA SEQUENCE FREIEREFPN FKFHIALSDP QPEDNWTGYV GFIHQVIYDN YLKDHDAPED DATA SEQUENCE IEYYXCGPGP XANAVKGXLE NLGVPRNXLF FDDFG 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G C 0.000 174.910 174.900 0.017 0.000 0.946 128 G CA 0.000 45.114 45.100 0.023 0.000 0.502 129 V N 1.323 121.251 119.914 0.023 0.000 3.141 129 V HA 0.536 4.656 4.120 0.000 0.000 0.312 129 V C 0.316 176.345 176.094 -0.108 0.000 1.157 129 V CA -1.314 60.974 62.300 -0.021 0.000 1.041 129 V CB 2.328 34.177 31.823 0.043 0.000 1.071 129 V HN 0.681 nan 8.190 nan 0.000 0.441 130 K N 2.023 122.295 120.400 -0.214 0.000 2.511 130 K HA 0.151 4.471 4.320 0.000 0.000 0.280 130 K C -0.218 176.074 176.600 -0.514 0.000 1.008 130 K CA 0.651 56.688 56.287 -0.416 0.000 1.050 130 K CB 0.277 32.478 32.500 -0.498 0.000 0.889 130 K HN 0.700 nan 8.250 nan 0.000 0.484 131 E N 4.191 124.006 120.200 -0.643 0.000 2.287 131 E HA 0.181 4.531 4.350 0.000 0.000 0.274 131 E C -1.277 175.049 176.600 -0.457 0.000 0.896 131 E CA -0.725 55.428 56.400 -0.411 0.000 0.788 131 E CB 0.924 30.538 29.700 -0.143 0.000 1.244 131 E HN 0.426 nan 8.360 nan 0.000 0.408 132 W N 3.023 124.338 121.300 0.025 0.000 2.576 132 W HA 0.328 4.988 4.660 0.000 0.000 0.360 132 W C 0.211 176.748 176.519 0.029 0.000 1.109 132 W CA -0.745 56.612 57.345 0.020 0.000 1.237 132 W CB 1.492 30.957 29.460 0.009 0.000 1.369 132 W HN 0.556 nan 8.180 nan 0.000 0.609 133 E N 1.440 121.801 120.200 0.268 0.000 2.156 133 E HA 0.436 4.786 4.350 0.000 0.000 0.279 133 E C -1.143 175.548 176.600 0.151 0.000 0.965 133 E CA -0.144 56.363 56.400 0.178 0.000 0.789 133 E CB 1.126 30.898 29.700 0.120 0.000 1.098 133 E HN 0.282 nan 8.360 nan 0.000 0.397 134 C N 3.039 122.407 119.300 0.113 0.000 2.493 134 C HA 0.459 4.919 4.460 0.000 0.000 0.326 134 C C 0.115 175.116 174.990 0.019 0.000 1.200 134 C CA -0.815 58.228 59.018 0.042 0.000 1.739 134 C CB 1.137 28.877 27.740 -0.000 0.000 2.300 134 C HN 0.845 nan 8.230 nan 0.000 0.500 135 E N 1.082 121.271 120.200 -0.018 0.000 2.227 135 E HA 0.373 4.723 4.350 0.000 0.000 0.282 135 E C -0.958 175.598 176.600 -0.074 0.000 1.015 135 E CA -0.204 56.182 56.400 -0.025 0.000 0.823 135 E CB 1.138 30.824 29.700 -0.023 0.000 1.081 135 E HN 0.546 nan 8.360 nan 0.000 0.396 136 V N 7.048 126.928 119.914 -0.057 0.000 2.439 136 V HA -0.014 4.106 4.120 0.000 0.000 0.271 136 V C 1.438 177.476 176.094 -0.093 0.000 1.040 136 V CA 0.229 62.465 62.300 -0.106 0.000 1.002 136 V CB 0.530 32.362 31.823 0.015 0.000 1.000 136 V HN 0.781 nan 8.190 nan 0.000 0.477 137 L N 3.135 124.276 121.223 -0.136 0.000 2.084 137 L HA 0.135 4.475 4.340 0.000 0.000 0.202 137 L C 1.139 177.961 176.870 -0.079 0.000 1.074 137 L CA 1.149 55.931 54.840 -0.097 0.000 0.757 137 L CB 0.018 42.015 42.059 -0.103 0.000 0.918 137 L HN 0.664 nan 8.230 nan 0.000 0.444 138 S N -0.485 115.156 115.700 -0.098 0.000 2.668 138 S HA 0.356 4.826 4.470 0.000 0.000 0.277 138 S C -0.970 173.602 174.600 -0.047 0.000 1.170 138 S CA -0.604 57.555 58.200 -0.068 0.000 0.994 138 S CB 0.986 64.148 63.200 -0.063 0.000 1.051 138 S HN 0.153 nan 8.310 nan 0.000 0.484 139 N N 3.375 122.052 118.700 -0.038 0.000 2.844 139 N HA 0.365 5.105 4.740 0.000 0.000 0.268 139 N C -1.229 174.179 175.510 -0.170 0.000 1.574 139 N CA -0.226 52.785 53.050 -0.063 0.000 0.838 139 N CB 0.482 38.941 38.487 -0.047 0.000 1.177 139 N HN 0.492 nan 8.380 nan 0.000 0.495 140 K N 0.519 120.825 120.400 -0.156 0.000 2.156 140 K HA 0.397 4.717 4.320 0.000 0.000 0.254 140 K C -0.436 176.017 176.600 -0.245 0.000 0.950 140 K CA -0.789 55.400 56.287 -0.164 0.000 0.849 140 K CB 0.966 33.414 32.500 -0.086 0.000 1.100 140 K HN 0.284 nan 8.250 nan 0.000 0.434 141 N N 0.622 119.167 118.700 -0.259 0.000 2.458 141 N HA -0.050 4.690 4.740 0.000 0.000 0.258 141 N C 0.232 175.468 175.510 -0.456 0.000 1.219 141 N CA 0.106 52.907 53.050 -0.414 0.000 0.902 141 N CB 0.931 39.164 38.487 -0.423 0.000 1.076 141 N HN 0.241 nan 8.380 nan 0.000 0.455 142 V N 0.536 120.061 119.914 -0.648 0.000 3.572 142 V HA 0.175 4.295 4.120 0.000 0.000 0.260 142 V C 0.334 176.013 176.094 -0.691 0.000 1.324 142 V CA 0.925 62.865 62.300 -0.600 0.000 1.068 142 V CB -0.057 31.320 31.823 -0.743 0.000 0.837 142 V HN 0.858 nan 8.190 nan 0.000 0.450 143 S N -2.488 112.643 115.700 -0.948 0.000 2.973 143 S HA 0.236 4.706 4.470 0.000 0.000 0.317 143 S C 0.825 174.803 174.600 -1.037 0.000 1.196 143 S CA 0.475 58.256 58.200 -0.699 0.000 0.894 143 S CB 1.256 64.378 63.200 -0.130 0.000 1.292 143 S HN -0.040 nan 8.310 nan 0.000 0.614 144 T N 0.691 115.021 114.554 -0.373 0.000 2.821 144 T HA 0.166 4.516 4.350 0.000 0.000 0.267 144 T C 0.121 174.583 174.700 -0.397 0.000 1.046 144 T CA 1.517 63.405 62.100 -0.354 0.000 1.139 144 T CB -0.504 68.072 68.868 -0.487 0.000 0.871 144 T HN 0.498 nan 8.240 nan 0.000 0.454 145 F N 0.088 120.105 119.950 0.112 0.000 2.772 145 F HA 0.489 5.016 4.527 0.000 0.000 0.316 145 F C 0.007 175.913 175.800 0.177 0.000 1.114 145 F CA -1.160 56.926 58.000 0.142 0.000 1.191 145 F CB 0.298 39.303 39.000 0.009 0.000 1.065 145 F HN -0.003 nan 8.300 nan 0.000 0.534 146 I N 0.749 121.410 120.570 0.152 0.000 2.411 146 I HA 0.282 4.452 4.170 0.000 0.000 0.284 146 I C -0.279 175.707 176.117 -0.219 0.000 1.012 146 I CA -0.750 60.572 61.300 0.037 0.000 1.119 146 I CB 1.658 39.601 38.000 -0.095 0.000 1.261 146 I HN -0.153 nan 8.210 nan 0.000 0.448 147 K N 4.590 124.858 120.400 -0.221 0.000 2.174 147 K HA 0.243 4.563 4.320 0.000 0.000 0.275 147 K C -0.062 176.371 176.600 -0.278 0.000 1.015 147 K CA -0.491 55.521 56.287 -0.458 0.000 0.933 147 K CB 1.271 33.233 32.500 -0.898 0.000 1.025 147 K HN 0.503 nan 8.250 nan 0.000 0.463 148 E N 3.760 123.813 120.200 -0.245 0.000 2.001 148 E HA 0.042 4.392 4.350 0.000 0.000 0.279 148 E C -1.368 175.224 176.600 -0.013 0.000 1.045 148 E CA -0.391 55.952 56.400 -0.095 0.000 0.833 148 E CB 0.349 29.998 29.700 -0.086 0.000 1.077 148 E HN 0.285 nan 8.360 nan 0.000 0.397 149 F N 5.781 125.638 119.950 -0.156 0.000 2.371 149 F HA 0.286 4.813 4.527 0.000 0.000 0.363 149 F C -1.166 174.574 175.800 -0.099 0.000 1.122 149 F CA -0.851 57.047 58.000 -0.170 0.000 1.129 149 F CB 0.729 39.598 39.000 -0.218 0.000 1.173 149 F HN 0.069 nan 8.300 nan 0.000 0.489 150 V N 7.657 127.310 119.914 -0.436 0.000 2.378 150 V HA 0.507 4.627 4.120 0.000 0.000 0.288 150 V C -0.496 175.306 176.094 -0.488 0.000 1.016 150 V CA -0.747 61.329 62.300 -0.373 0.000 0.840 150 V CB 1.297 33.016 31.823 -0.172 0.000 0.994 150 V HN 0.650 nan 8.190 nan 0.000 0.431 151 V N 2.143 121.771 119.914 -0.476 0.000 2.815 151 V HA 0.743 4.863 4.120 0.000 0.000 0.314 151 V C -0.541 175.415 176.094 -0.230 0.000 1.064 151 V CA -0.981 61.090 62.300 -0.382 0.000 0.952 151 V CB 1.964 33.535 31.823 -0.419 0.000 1.020 151 V HN 0.798 nan 8.190 nan 0.000 0.439 152 K N 2.378 122.675 120.400 -0.172 0.000 2.270 152 K HA 0.659 4.979 4.320 0.000 0.000 0.255 152 K C -1.346 175.170 176.600 -0.141 0.000 0.936 152 K CA -0.851 55.349 56.287 -0.144 0.000 0.809 152 K CB 1.855 34.290 32.500 -0.108 0.000 1.131 152 K HN 0.691 nan 8.250 nan 0.000 0.427 153 L N 4.479 125.584 121.223 -0.197 0.000 2.466 153 L HA 0.348 4.688 4.340 0.000 0.000 0.257 153 L C -2.077 174.717 176.870 -0.127 0.000 1.189 153 L CA -1.725 52.971 54.840 -0.240 0.000 0.813 153 L CB 0.077 41.824 42.059 -0.519 0.000 1.118 153 L HN 0.635 nan 8.230 nan 0.000 0.471 154 P HA -0.025 nan 4.420 nan 0.000 0.267 154 P C -0.583 176.706 177.300 -0.017 0.000 1.201 154 P CA -0.118 62.987 63.100 0.009 0.000 0.775 154 P CB 0.277 32.032 31.700 0.092 0.000 0.854 155 E N 1.077 121.272 120.200 -0.007 0.000 2.534 155 E HA 0.050 4.400 4.350 0.000 0.000 0.264 155 E C 1.262 177.858 176.600 -0.007 0.000 0.981 155 E CA 1.151 57.542 56.400 -0.014 0.000 0.948 155 E CB -0.253 29.443 29.700 -0.007 0.000 0.934 155 E HN 0.782 nan 8.360 nan 0.000 0.459 156 G N 2.836 111.624 108.800 -0.020 0.000 2.200 156 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 156 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 156 G C 0.049 174.948 174.900 -0.002 0.000 0.993 156 G CA 0.492 45.585 45.100 -0.011 0.000 0.701 156 G HN 0.486 nan 8.290 nan 0.000 0.524 157 E N -0.267 119.918 120.200 -0.025 0.000 2.250 157 E HA 0.731 5.081 4.350 0.000 0.000 0.269 157 E C 0.203 176.711 176.600 -0.152 0.000 1.018 157 E CA -0.032 56.350 56.400 -0.030 0.000 0.873 157 E CB 1.803 31.481 29.700 -0.036 0.000 1.134 157 E HN 0.156 nan 8.360 nan 0.000 0.403 161 F N -1.044 118.873 119.950 -0.055 0.000 2.626 161 F HA 0.676 5.203 4.527 0.000 0.000 0.311 161 F C -0.704 175.052 175.800 -0.073 0.000 1.088 161 F CA -1.019 56.950 58.000 -0.051 0.000 0.949 161 F CB 1.633 40.615 39.000 -0.031 0.000 1.322 161 F HN -0.088 nan 8.300 nan 0.000 0.461 162 K N 1.354 121.758 120.400 0.008 0.000 2.118 162 K HA 0.463 4.783 4.320 0.000 0.000 0.267 162 K C -0.574 176.033 176.600 0.013 0.000 0.991 162 K CA -0.910 55.297 56.287 -0.133 0.000 0.916 162 K CB 1.643 34.102 32.500 -0.069 0.000 1.041 162 K HN 0.728 nan 8.250 nan 0.000 0.455 163 S N 0.993 116.594 115.700 -0.165 0.000 2.515 163 S HA 0.232 4.702 4.470 0.000 0.000 0.285 163 S C 1.117 175.793 174.600 0.127 0.000 1.265 163 S CA 0.367 58.578 58.200 0.018 0.000 1.079 163 S CB 0.527 63.650 63.200 -0.128 0.000 0.877 163 S HN 0.975 nan 8.310 nan 0.000 0.493 164 G N 2.488 111.469 108.800 0.302 0.000 2.184 164 G HA2 -0.217 3.743 3.960 0.000 0.000 0.206 164 G HA3 -0.217 3.743 3.960 0.000 0.000 0.206 164 G C 0.263 175.445 174.900 0.470 0.000 0.995 164 G CA -0.066 45.282 45.100 0.412 0.000 0.651 164 G HN 0.676 nan 8.290 nan 0.000 0.511 165 S N -0.063 115.866 115.700 0.382 0.000 2.614 165 S HA 0.684 5.154 4.470 0.000 0.000 0.265 165 S C -0.040 174.744 174.600 0.306 0.000 1.303 165 S CA 0.255 58.646 58.200 0.318 0.000 1.000 165 S CB 0.433 63.766 63.200 0.222 0.000 0.935 165 S HN 0.948 nan 8.310 nan 0.000 0.551 166 Y N -1.064 119.352 120.300 0.192 0.000 2.602 166 Y HA 0.890 5.440 4.550 0.000 0.000 0.342 166 Y C -0.318 175.713 175.900 0.218 0.000 1.029 166 Y CA -1.425 56.766 58.100 0.151 0.000 1.080 166 Y CB 0.620 39.141 38.460 0.101 0.000 1.284 166 Y HN 0.636 nan 8.280 nan 0.000 0.485 167 A N 1.149 124.172 122.820 0.337 0.000 2.347 167 A HA 0.782 5.103 4.320 0.000 0.000 0.301 167 A C -1.335 176.495 177.584 0.408 0.000 1.163 167 A CA -1.151 51.089 52.037 0.338 0.000 0.860 167 A CB 1.616 20.737 19.000 0.201 0.000 1.367 167 A HN 0.804 nan 8.150 nan 0.000 0.461 168 Q N 0.338 120.357 119.800 0.365 0.000 2.323 168 Q HA 0.460 4.800 4.340 0.000 0.000 0.271 168 Q C -1.384 174.771 176.000 0.259 0.000 1.048 168 Q CA -0.742 55.216 55.803 0.258 0.000 0.792 168 Q CB 2.184 30.996 28.738 0.125 0.000 1.280 168 Q HN 0.568 nan 8.270 nan 0.000 0.441 169 I N 1.626 122.362 120.570 0.277 0.000 2.385 169 I HA 0.305 4.476 4.170 0.000 0.000 0.294 169 I C 0.281 176.509 176.117 0.184 0.000 0.988 169 I CA -0.567 60.889 61.300 0.261 0.000 1.265 169 I CB 0.947 39.136 38.000 0.316 0.000 1.388 169 I HN 0.419 nan 8.210 nan 0.000 0.480 170 K N 5.135 125.626 120.400 0.152 0.000 2.312 170 K HA 0.391 4.711 4.320 0.000 0.000 0.287 170 K C -0.791 175.844 176.600 0.059 0.000 1.062 170 K CA -0.521 55.821 56.287 0.092 0.000 0.934 170 K CB 0.793 33.337 32.500 0.074 0.000 1.027 170 K HN 0.327 nan 8.250 nan 0.000 0.478 171 I N 7.148 127.726 120.570 0.013 0.000 2.321 171 I HA 0.207 4.377 4.170 0.000 0.000 0.291 171 I C -1.845 174.190 176.117 -0.137 0.000 0.998 171 I CA -2.133 59.094 61.300 -0.121 0.000 1.227 171 I CB 1.251 39.252 38.000 0.002 0.000 1.368 171 I HN 0.504 nan 8.210 nan 0.000 0.466 172 P HA 0.256 nan 4.420 nan 0.000 0.284 172 P C -0.987 176.313 177.300 -0.000 0.000 1.292 172 P CA -0.871 62.160 63.100 -0.115 0.000 0.800 172 P CB 0.827 32.443 31.700 -0.141 0.000 1.188 173 K N 0.054 120.461 120.400 0.012 0.000 2.436 173 K HA 0.249 4.569 4.320 0.000 0.000 0.275 173 K C -0.137 176.530 176.600 0.112 0.000 0.999 173 K CA 0.760 57.054 56.287 0.012 0.000 0.980 173 K CB -0.187 32.308 32.500 -0.008 0.000 0.919 173 K HN 0.608 nan 8.250 nan 0.000 0.484 174 Y N -1.311 118.971 120.300 -0.029 0.000 2.852 174 Y HA 0.391 4.941 4.550 0.000 0.000 0.350 174 Y C -1.946 173.987 175.900 0.055 0.000 1.272 174 Y CA -1.412 56.703 58.100 0.024 0.000 1.086 174 Y CB 1.300 39.784 38.460 0.040 0.000 1.408 174 Y HN 0.467 nan 8.280 nan 0.000 0.447 175 N N 1.627 120.518 118.700 0.318 0.000 2.425 175 N HA 0.596 5.336 4.740 0.000 0.000 0.289 175 N C -2.206 173.524 175.510 0.367 0.000 1.074 175 N CA -0.324 52.831 53.050 0.175 0.000 0.905 175 N CB 2.406 40.950 38.487 0.095 0.000 1.586 175 N HN 0.890 nan 8.380 nan 0.000 0.490 176 I N 2.104 122.878 120.570 0.339 0.000 2.680 176 I HA 0.335 4.506 4.170 0.000 0.000 0.291 176 I C -0.567 175.660 176.117 0.182 0.000 1.244 176 I CA -0.654 60.807 61.300 0.269 0.000 1.042 176 I CB 1.684 39.866 38.000 0.303 0.000 1.277 176 I HN 0.428 nan 8.210 nan 0.000 0.423 177 R N 4.477 125.037 120.500 0.099 0.000 2.590 177 R HA 0.100 4.440 4.340 0.000 0.000 0.274 177 R C 0.186 176.477 176.300 -0.016 0.000 1.061 177 R CA 0.571 56.713 56.100 0.070 0.000 1.081 177 R CB 0.306 30.638 30.300 0.053 0.000 0.984 177 R HN 0.519 nan 8.270 nan 0.000 0.448 178 Y N 0.912 121.067 120.300 -0.242 0.000 2.516 178 Y HA -0.072 4.478 4.550 0.000 0.000 0.291 178 Y C 1.906 177.772 175.900 -0.058 0.000 1.131 178 Y CA 0.286 58.117 58.100 -0.450 0.000 1.281 178 Y CB 0.360 38.804 38.460 -0.026 0.000 1.013 178 Y HN 0.737 nan 8.280 nan 0.000 0.554 179 A N -0.533 122.431 122.820 0.239 0.000 2.239 179 A HA -0.107 4.213 4.320 0.000 0.000 0.209 179 A C 1.197 178.854 177.584 0.123 0.000 1.171 179 A CA 1.186 53.390 52.037 0.278 0.000 0.768 179 A CB -0.274 18.824 19.000 0.162 0.000 0.790 179 A HN 0.279 nan 8.150 nan 0.000 0.478 180 D N -1.513 118.900 120.400 0.022 0.000 2.349 180 D HA 0.106 4.746 4.640 0.000 0.000 0.214 180 D C -0.499 175.881 176.300 0.133 0.000 1.063 180 D CA 0.146 54.162 54.000 0.028 0.000 0.847 180 D CB 0.046 40.842 40.800 -0.006 0.000 0.933 180 D HN 0.360 nan 8.370 nan 0.000 0.513 181 Y N 1.143 121.542 120.300 0.165 0.000 2.301 181 Y HA 0.219 4.769 4.550 0.000 0.000 0.328 181 Y C 0.831 176.762 175.900 0.052 0.000 1.242 181 Y CA -1.159 56.991 58.100 0.083 0.000 1.323 181 Y CB 0.530 39.019 38.460 0.049 0.000 1.266 181 Y HN -0.249 nan 8.280 nan 0.000 0.527 182 D N 3.046 123.523 120.400 0.129 0.000 2.412 182 D HA 0.309 4.949 4.640 0.000 0.000 0.224 182 D C -1.078 175.200 176.300 -0.037 0.000 1.093 182 D CA -0.142 53.874 54.000 0.027 0.000 0.850 182 D CB 0.125 40.913 40.800 -0.021 0.000 1.046 182 D HN 0.219 nan 8.370 nan 0.000 0.507 183 I N 2.963 123.535 120.570 0.002 0.000 2.436 183 I HA 0.201 4.371 4.170 0.000 0.000 0.289 183 I C 0.329 176.477 176.117 0.050 0.000 1.010 183 I CA -0.837 60.444 61.300 -0.031 0.000 1.098 183 I CB 1.622 39.519 38.000 -0.171 0.000 1.266 183 I HN 0.238 nan 8.210 nan 0.000 0.434 184 Q N 3.366 123.234 119.800 0.114 0.000 2.454 184 Q HA 0.069 4.409 4.340 0.000 0.000 0.247 184 Q C 0.751 176.761 176.000 0.018 0.000 1.028 184 Q CA -0.208 55.638 55.803 0.073 0.000 0.910 184 Q CB 0.778 29.569 28.738 0.089 0.000 1.276 184 Q HN 0.399 nan 8.270 nan 0.000 0.489 185 D N 1.260 121.640 120.400 -0.034 0.000 2.170 185 D HA -0.258 4.382 4.640 0.000 0.000 0.193 185 D C 1.471 177.721 176.300 -0.084 0.000 1.004 185 D CA 1.882 55.857 54.000 -0.043 0.000 0.860 185 D CB -0.167 40.601 40.800 -0.053 0.000 0.931 185 D HN 0.661 nan 8.370 nan 0.000 0.448 186 R N -0.490 119.865 120.500 -0.242 0.000 2.297 186 R HA 0.066 4.406 4.340 0.000 0.000 0.197 186 R C 1.129 177.175 176.300 -0.424 0.000 0.943 186 R CA 0.438 56.317 56.100 -0.368 0.000 1.038 186 R CB -0.209 29.774 30.300 -0.529 0.000 0.957 186 R HN 0.133 nan 8.270 nan 0.000 0.484 187 F N 1.373 121.333 119.950 0.017 0.000 2.717 187 F HA 0.296 4.823 4.527 0.000 0.000 0.297 187 F C 2.334 178.185 175.800 0.086 0.000 1.113 187 F CA -0.320 57.693 58.000 0.021 0.000 1.319 187 F CB 0.054 39.039 39.000 -0.026 0.000 1.097 187 F HN -0.030 nan 8.300 nan 0.000 0.595 188 R N 0.728 121.360 120.500 0.221 0.000 2.235 188 R HA 0.049 4.389 4.340 0.000 0.000 0.213 188 R C 2.165 178.720 176.300 0.425 0.000 1.059 188 R CA 1.217 57.494 56.100 0.295 0.000 0.997 188 R CB -0.993 29.515 30.300 0.346 0.000 0.884 188 R HN 0.228 nan 8.270 nan 0.000 0.462 189 G N 1.354 110.325 108.800 0.285 0.000 2.513 189 G HA2 -0.309 3.652 3.960 0.000 0.000 0.219 189 G HA3 -0.309 3.652 3.960 0.000 0.000 0.219 189 G C 0.737 175.795 174.900 0.263 0.000 1.160 189 G CA 1.277 46.519 45.100 0.237 0.000 0.767 189 G HN 0.353 nan 8.290 nan 0.000 0.571 190 D N -0.276 120.283 120.400 0.266 0.000 2.183 190 D HA -0.038 4.602 4.640 0.000 0.000 0.203 190 D C 2.058 178.498 176.300 0.233 0.000 0.969 190 D CA 0.429 54.543 54.000 0.190 0.000 0.842 190 D CB -0.264 40.588 40.800 0.087 0.000 0.957 190 D HN 0.542 nan 8.370 nan 0.000 0.484 191 W N 1.623 122.981 121.300 0.098 0.000 2.374 191 W HA -0.060 4.600 4.660 0.000 0.000 0.288 191 W C 1.907 178.482 176.519 0.094 0.000 1.218 191 W CA 0.604 57.927 57.345 -0.037 0.000 1.245 191 W CB -0.377 28.799 29.460 -0.475 0.000 1.126 191 W HN -0.044 nan 8.180 nan 0.000 0.545 192 D N 0.124 120.870 120.400 0.576 0.000 2.097 192 D HA -0.072 4.568 4.640 0.000 0.000 0.197 192 D C 1.014 177.500 176.300 0.310 0.000 0.984 192 D CA 1.026 55.348 54.000 0.536 0.000 0.826 192 D CB -0.491 40.562 40.800 0.423 0.000 0.973 192 D HN 0.110 nan 8.370 nan 0.000 0.460 196 A N -0.334 122.736 122.820 0.418 0.000 2.072 196 A HA 0.079 4.399 4.320 0.000 0.000 0.216 196 A C 1.542 179.307 177.584 0.300 0.000 1.156 196 A CA 0.328 52.558 52.037 0.321 0.000 0.701 196 A CB -0.596 18.415 19.000 0.018 0.000 0.816 196 A HN 0.514 nan 8.150 nan 0.000 0.458 197 W N -0.119 121.490 121.300 0.514 0.000 2.611 197 W HA 0.029 4.689 4.660 0.000 0.000 0.251 197 W C 2.106 178.770 176.519 0.242 0.000 1.265 197 W CA 0.732 58.318 57.345 0.402 0.000 1.295 197 W CB -0.016 29.628 29.460 0.307 0.000 1.129 197 W HN 0.229 nan 8.180 nan 0.000 0.630 198 S N 0.180 116.112 115.700 0.387 0.000 2.524 198 S HA 0.145 4.615 4.470 0.000 0.000 0.216 198 S C 0.860 175.484 174.600 0.040 0.000 0.987 198 S CA -0.154 58.180 58.200 0.224 0.000 0.909 198 S CB -0.147 63.197 63.200 0.240 0.000 0.781 198 S HN -0.029 nan 8.310 nan 0.000 0.521 199 L N 2.440 123.574 121.223 -0.148 0.000 2.483 199 L HA 0.199 4.539 4.340 0.000 0.000 0.276 199 L C 0.749 177.375 176.870 -0.407 0.000 1.213 199 L CA 0.019 54.537 54.840 -0.537 0.000 0.843 199 L CB 0.470 41.763 42.059 -1.277 0.000 1.107 199 L HN 0.203 nan 8.230 nan 0.000 0.487 200 T N -1.099 113.256 114.554 -0.332 0.000 2.883 200 T HA 0.542 4.892 4.350 0.000 0.000 0.296 200 T C -1.019 173.613 174.700 -0.113 0.000 1.117 200 T CA -0.830 61.191 62.100 -0.133 0.000 1.006 200 T CB 1.826 70.668 68.868 -0.043 0.000 1.191 200 T HN 0.644 nan 8.240 nan 0.000 0.508 201 C N 1.760 121.084 119.300 0.039 0.000 2.607 201 C HA 0.789 5.249 4.460 0.000 0.000 0.350 201 C C -0.986 173.982 174.990 -0.037 0.000 1.101 201 C CA -0.650 58.395 59.018 0.044 0.000 1.282 201 C CB 0.435 28.298 27.740 0.205 0.000 1.825 201 C HN 1.165 nan 8.230 nan 0.000 0.460 202 K N 4.066 124.376 120.400 -0.150 0.000 2.307 202 K HA 0.547 4.867 4.320 0.000 0.000 0.263 202 K C -0.571 175.802 176.600 -0.378 0.000 0.973 202 K CA -0.056 56.067 56.287 -0.272 0.000 0.846 202 K CB 0.675 33.085 32.500 -0.150 0.000 1.100 202 K HN 0.721 nan 8.250 nan 0.000 0.438 203 N N 2.790 121.090 118.700 -0.667 0.000 2.424 203 N HA 0.156 4.896 4.740 0.000 0.000 0.271 203 N C -0.741 174.608 175.510 -0.269 0.000 0.985 203 N CA -0.305 52.477 53.050 -0.447 0.000 0.921 203 N CB 1.294 39.475 38.487 -0.510 0.000 1.149 203 N HN 0.660 nan 8.380 nan 0.000 0.492 204 E N 1.639 121.748 120.200 -0.151 0.000 2.501 204 E HA 0.150 4.500 4.350 0.000 0.000 0.200 204 E C -0.672 175.891 176.600 -0.062 0.000 1.016 204 E CA 0.067 56.409 56.400 -0.097 0.000 0.921 204 E CB 0.633 30.287 29.700 -0.077 0.000 1.034 204 E HN 0.553 nan 8.360 nan 0.000 0.468 205 E N 1.325 121.491 120.200 -0.057 0.000 2.343 205 E HA 0.108 4.458 4.350 0.000 0.000 0.286 205 E C -1.230 175.357 176.600 -0.021 0.000 0.915 205 E CA -0.320 56.060 56.400 -0.033 0.000 0.784 205 E CB 1.459 31.142 29.700 -0.028 0.000 1.251 205 E HN 0.027 nan 8.360 nan 0.000 0.407 206 E N 1.338 121.530 120.200 -0.014 0.000 2.481 206 E HA 0.048 4.398 4.350 0.000 0.000 0.263 206 E C -0.255 176.344 176.600 -0.002 0.000 0.992 206 E CA 1.058 57.454 56.400 -0.007 0.000 0.938 206 E CB 1.080 30.777 29.700 -0.005 0.000 0.933 206 E HN 0.327 nan 8.360 nan 0.000 0.453 207 T N 1.054 115.611 114.554 0.005 0.000 2.731 207 T HA 0.535 4.886 4.350 0.000 0.000 0.300 207 T C -1.645 173.068 174.700 0.022 0.000 1.283 207 T CA -0.682 61.425 62.100 0.010 0.000 1.005 207 T CB 1.304 70.180 68.868 0.013 0.000 1.420 207 T HN 0.146 nan 8.240 nan 0.000 0.503 208 V N 1.759 121.683 119.914 0.016 0.000 2.789 208 V HA 0.902 5.022 4.120 0.000 0.000 0.311 208 V C -0.646 175.451 176.094 0.006 0.000 1.073 208 V CA -0.861 61.454 62.300 0.025 0.000 0.921 208 V CB 2.094 33.921 31.823 0.006 0.000 1.009 208 V HN 0.901 nan 8.190 nan 0.000 0.426 209 R N 1.979 122.498 120.500 0.032 0.000 2.698 209 R HA 0.827 5.168 4.340 0.000 0.000 0.275 209 R C -0.857 175.348 176.300 -0.158 0.000 1.001 209 R CA -0.080 55.980 56.100 -0.067 0.000 0.896 209 R CB 1.986 32.290 30.300 0.007 0.000 1.218 209 R HN 0.989 nan 8.270 nan 0.000 0.462 210 A N 3.058 125.616 122.820 -0.437 0.000 2.289 210 A HA 0.621 4.941 4.320 0.000 0.000 0.298 210 A C -1.383 175.689 177.584 -0.853 0.000 1.208 210 A CA -0.076 51.694 52.037 -0.444 0.000 0.845 210 A CB 0.154 18.781 19.000 -0.622 0.000 1.125 210 A HN 0.574 nan 8.150 nan 0.000 0.517 211 Y N 1.084 121.399 120.300 0.025 0.000 2.421 211 Y HA 0.424 4.974 4.550 0.000 0.000 0.339 211 Y C 0.744 176.711 175.900 0.110 0.000 0.996 211 Y CA -0.356 57.742 58.100 -0.002 0.000 1.046 211 Y CB 2.218 40.721 38.460 0.071 0.000 1.226 211 Y HN 0.671 nan 8.280 nan 0.000 0.445 215 N N 0.272 119.059 118.700 0.145 0.000 2.477 215 N HA 0.558 5.298 4.740 0.000 0.000 0.284 215 N C -0.148 175.589 175.510 0.379 0.000 1.182 215 N CA -0.492 52.662 53.050 0.173 0.000 0.949 215 N CB 0.682 39.272 38.487 0.171 0.000 1.204 215 N HN 0.426 nan 8.380 nan 0.000 0.526 216 Y N -0.605 119.736 120.300 0.069 0.000 2.300 216 Y HA 0.417 4.967 4.550 0.000 0.000 0.328 216 Y C -1.709 174.174 175.900 -0.028 0.000 1.270 216 Y CA -1.969 56.153 58.100 0.037 0.000 1.352 216 Y CB 0.380 38.831 38.460 -0.015 0.000 1.286 216 Y HN 0.443 nan 8.280 nan 0.000 0.536 217 P HA -0.101 nan 4.420 nan 0.000 0.228 217 P C 1.077 178.040 177.300 -0.562 0.000 1.151 217 P CA 1.811 64.404 63.100 -0.846 0.000 0.770 217 P CB 0.007 31.166 31.700 -0.903 0.000 0.786 218 A N -0.503 121.829 122.820 -0.814 0.000 2.121 218 A HA -0.102 4.218 4.320 0.000 0.000 0.218 218 A C 1.234 178.557 177.584 -0.436 0.000 1.154 218 A CA 0.816 52.398 52.037 -0.759 0.000 0.679 218 A CB -0.725 17.558 19.000 -1.195 0.000 0.795 218 A HN 0.103 nan 8.150 nan 0.000 0.458 219 E N -0.249 119.786 120.200 -0.275 0.000 2.092 219 E HA 0.511 4.861 4.350 0.000 0.000 0.271 219 E C 0.932 177.534 176.600 0.003 0.000 0.919 219 E CA 0.078 56.448 56.400 -0.050 0.000 0.760 219 E CB 0.828 30.577 29.700 0.081 0.000 1.106 219 E HN 0.066 nan 8.360 nan 0.000 0.408 220 G N 3.896 112.671 108.800 -0.042 0.000 2.459 220 G HA2 -0.154 3.806 3.960 0.000 0.000 0.213 220 G HA3 -0.154 3.806 3.960 0.000 0.000 0.213 220 G C 0.927 175.766 174.900 -0.102 0.000 1.155 220 G CA 0.553 45.629 45.100 -0.039 0.000 0.811 220 G HN 0.627 nan 8.290 nan 0.000 0.534 221 N N -0.660 117.966 118.700 -0.123 0.000 2.177 221 N HA 0.164 4.904 4.740 0.000 0.000 0.218 221 N C 0.003 175.417 175.510 -0.159 0.000 1.182 221 N CA -0.227 52.707 53.050 -0.193 0.000 0.882 221 N CB 0.275 38.634 38.487 -0.212 0.000 1.052 221 N HN 0.124 nan 8.380 nan 0.000 0.519 222 I N 1.918 122.425 120.570 -0.105 0.000 2.388 222 I HA 0.307 4.477 4.170 0.000 0.000 0.281 222 I C -0.612 175.454 176.117 -0.084 0.000 1.046 222 I CA -0.674 60.567 61.300 -0.098 0.000 1.187 222 I CB 0.636 38.599 38.000 -0.063 0.000 1.351 222 I HN 0.006 nan 8.210 nan 0.000 0.472 223 I N 5.248 125.737 120.570 -0.135 0.000 2.342 223 I HA 0.239 4.409 4.170 0.000 0.000 0.291 223 I C 0.741 176.784 176.117 -0.123 0.000 1.010 223 I CA -0.144 61.078 61.300 -0.130 0.000 1.308 223 I CB 1.202 39.092 38.000 -0.182 0.000 1.400 223 I HN 0.396 nan 8.210 nan 0.000 0.488 224 T N 7.611 122.134 114.554 -0.052 0.000 2.795 224 T HA 0.709 5.059 4.350 0.000 0.000 0.282 224 T C 0.171 174.897 174.700 0.042 0.000 0.980 224 T CA -0.436 61.653 62.100 -0.018 0.000 1.012 224 T CB 1.290 70.180 68.868 0.036 0.000 0.936 224 T HN 0.268 nan 8.240 nan 0.000 0.457 225 L N 2.905 124.167 121.223 0.065 0.000 2.301 225 L HA 0.631 4.971 4.340 0.000 0.000 0.264 225 L C -0.362 176.629 176.870 0.201 0.000 1.016 225 L CA -1.314 53.624 54.840 0.164 0.000 0.821 225 L CB 1.624 43.794 42.059 0.185 0.000 1.346 225 L HN 0.440 nan 8.230 nan 0.000 0.429 226 N N 0.898 119.751 118.700 0.256 0.000 2.479 226 N HA 0.438 5.178 4.740 0.000 0.000 0.261 226 N C -1.162 174.485 175.510 0.229 0.000 0.979 226 N CA -0.260 52.935 53.050 0.241 0.000 0.930 226 N CB 2.240 40.963 38.487 0.393 0.000 1.172 226 N HN 0.167 nan 8.380 nan 0.000 0.499 227 V N 2.183 122.168 119.914 0.119 0.000 2.357 227 V HA 0.384 4.504 4.120 0.000 0.000 0.284 227 V C 0.375 176.642 176.094 0.290 0.000 1.018 227 V CA -0.867 61.516 62.300 0.138 0.000 0.841 227 V CB 1.315 33.090 31.823 -0.080 0.000 0.991 227 V HN 0.462 nan 8.190 nan 0.000 0.437 228 R N 4.282 124.960 120.500 0.296 0.000 2.267 228 R HA 0.372 4.713 4.340 0.000 0.000 0.319 228 R C -0.516 175.831 176.300 0.078 0.000 1.067 228 R CA -0.334 55.910 56.100 0.241 0.000 0.936 228 R CB 0.523 30.971 30.300 0.246 0.000 1.006 228 R HN 0.667 nan 8.270 nan 0.000 0.452 229 I N 4.237 124.699 120.570 -0.180 0.000 2.581 229 I HA 0.150 4.321 4.170 0.000 0.000 0.285 229 I C -0.206 175.724 176.117 -0.312 0.000 1.129 229 I CA 0.579 61.533 61.300 -0.575 0.000 1.397 229 I CB 0.717 37.953 38.000 -1.273 0.000 1.399 229 I HN 0.810 nan 8.210 nan 0.000 0.537 230 A N 6.434 129.148 122.820 -0.176 0.000 2.990 230 A HA 0.350 4.670 4.320 0.000 0.000 0.282 230 A C 0.735 178.219 177.584 -0.167 0.000 1.688 230 A CA -0.037 51.928 52.037 -0.121 0.000 1.391 230 A CB -1.337 17.642 19.000 -0.035 0.000 1.112 230 A HN 0.816 nan 8.150 nan 0.000 0.588 231 T N 0.640 115.024 114.554 -0.285 0.000 2.903 231 T HA 0.409 4.759 4.350 0.000 0.000 0.314 231 T C -2.093 172.460 174.700 -0.244 0.000 1.078 231 T CA -1.082 60.785 62.100 -0.387 0.000 1.114 231 T CB 0.154 68.708 68.868 -0.523 0.000 0.987 231 T HN 0.337 nan 8.240 nan 0.000 0.548 232 P HA 0.321 nan 4.420 nan 0.000 0.275 232 P C -2.533 174.856 177.300 0.150 0.000 1.270 232 P CA -1.436 61.621 63.100 -0.072 0.000 0.791 232 P CB -0.875 30.758 31.700 -0.112 0.000 1.089 233 P HA 0.172 nan 4.420 nan 0.000 0.275 233 P C -0.968 176.494 177.300 0.270 0.000 1.227 233 P CA 0.038 63.242 63.100 0.174 0.000 0.781 233 P CB 0.106 31.853 31.700 0.079 0.000 0.906 234 F N 2.500 122.492 119.950 0.071 0.000 2.350 234 F HA 0.190 4.717 4.527 0.000 0.000 0.365 234 F C 0.405 176.162 175.800 -0.072 0.000 1.122 234 F CA -0.723 57.238 58.000 -0.064 0.000 1.139 234 F CB 0.208 39.058 39.000 -0.250 0.000 1.220 234 F HN 0.165 nan 8.300 nan 0.000 0.499 235 D N 5.278 125.354 120.400 -0.539 0.000 2.398 235 D HA 0.045 4.685 4.640 0.000 0.000 0.250 235 D C 1.283 177.298 176.300 -0.476 0.000 1.287 235 D CA 0.047 53.818 54.000 -0.383 0.000 0.992 235 D CB 0.461 41.090 40.800 -0.284 0.000 1.071 235 D HN 0.380 nan 8.370 nan 0.000 0.514 236 R N 3.132 123.528 120.500 -0.173 0.000 2.170 236 R HA -0.133 4.207 4.340 0.000 0.000 0.242 236 R C 1.782 178.036 176.300 -0.076 0.000 1.145 236 R CA 1.151 57.236 56.100 -0.024 0.000 0.984 236 R CB -1.064 29.276 30.300 0.067 0.000 0.869 236 R HN 0.524 nan 8.270 nan 0.000 0.455 237 A N -0.041 122.716 122.820 -0.106 0.000 2.015 237 A HA 0.077 4.397 4.320 0.000 0.000 0.219 237 A C 1.815 179.346 177.584 -0.089 0.000 1.163 237 A CA 1.611 53.601 52.037 -0.077 0.000 0.646 237 A CB -0.113 18.847 19.000 -0.066 0.000 0.806 237 A HN 0.289 nan 8.150 nan 0.000 0.448 238 A N -1.802 120.930 122.820 -0.147 0.000 2.508 238 A HA 0.404 4.724 4.320 0.000 0.000 0.257 238 A C 0.706 178.196 177.584 -0.157 0.000 1.226 238 A CA 0.521 52.480 52.037 -0.129 0.000 0.947 238 A CB -0.324 18.600 19.000 -0.125 0.000 1.079 238 A HN 0.472 nan 8.150 nan 0.000 0.531 239 N N -0.363 118.214 118.700 -0.204 0.000 2.696 239 N HA -0.195 4.545 4.740 0.000 0.000 0.249 239 N C -0.008 175.310 175.510 -0.320 0.000 1.090 239 N CA 1.736 54.692 53.050 -0.157 0.000 0.716 239 N CB -0.984 37.551 38.487 0.080 0.000 1.020 239 N HN 0.742 nan 8.380 nan 0.000 0.548 240 K N -1.472 118.513 120.400 -0.692 0.000 2.246 240 K HA 0.481 4.802 4.320 0.000 0.000 0.239 240 K C -0.309 175.712 176.600 -0.964 0.000 1.089 240 K CA -0.824 55.122 56.287 -0.569 0.000 0.892 240 K CB 0.526 32.905 32.500 -0.202 0.000 1.334 240 K HN 0.028 nan 8.250 nan 0.000 0.507 241 W N 1.781 122.904 121.300 -0.296 0.000 2.251 241 W HA 0.314 4.975 4.660 0.000 0.000 0.329 241 W C 0.365 176.746 176.519 -0.229 0.000 1.234 241 W CA -0.315 56.896 57.345 -0.223 0.000 1.228 241 W CB 0.331 29.744 29.460 -0.078 0.000 1.135 241 W HN 0.307 nan 8.180 nan 0.000 0.576 242 K N 2.125 122.542 120.400 0.028 0.000 2.466 242 K HA 0.225 4.545 4.320 0.000 0.000 0.278 242 K C 0.247 176.851 176.600 0.007 0.000 1.048 242 K CA -0.135 56.138 56.287 -0.023 0.000 1.088 242 K CB 0.184 32.674 32.500 -0.016 0.000 0.884 242 K HN 0.588 nan 8.250 nan 0.000 0.478 243 A N 3.445 126.254 122.820 -0.018 0.000 2.477 243 A HA 0.374 4.694 4.320 0.000 0.000 0.246 243 A C 1.184 178.758 177.584 -0.016 0.000 1.078 243 A CA 0.459 52.490 52.037 -0.010 0.000 0.770 243 A CB -0.160 18.828 19.000 -0.020 0.000 1.011 243 A HN 1.085 nan 8.150 nan 0.000 0.494 244 G N 1.232 110.021 108.800 -0.019 0.000 2.153 244 G HA2 -0.217 3.743 3.960 0.000 0.000 0.252 244 G HA3 -0.217 3.743 3.960 0.000 0.000 0.252 244 G C 0.056 174.934 174.900 -0.037 0.000 0.994 244 G CA 0.488 45.570 45.100 -0.029 0.000 0.698 244 G HN 0.790 nan 8.290 nan 0.000 0.521 245 I N 0.791 121.338 120.570 -0.039 0.000 2.321 245 I HA 0.252 4.422 4.170 0.000 0.000 0.291 245 I C 0.806 176.875 176.117 -0.080 0.000 0.998 245 I CA -0.677 60.596 61.300 -0.046 0.000 1.227 245 I CB 1.200 39.184 38.000 -0.028 0.000 1.368 245 I HN -0.071 nan 8.210 nan 0.000 0.466 246 K N 7.038 127.392 120.400 -0.077 0.000 2.326 246 K HA 0.285 4.605 4.320 0.000 0.000 0.275 246 K C -2.212 174.323 176.600 -0.109 0.000 1.018 246 K CA -1.279 54.951 56.287 -0.095 0.000 0.962 246 K CB 0.682 33.142 32.500 -0.067 0.000 0.953 246 K HN 0.249 nan 8.250 nan 0.000 0.475 247 P HA 0.022 nan 4.420 nan 0.000 0.277 247 P C -0.415 176.874 177.300 -0.017 0.000 1.276 247 P CA -0.480 62.546 63.100 -0.124 0.000 0.788 247 P CB 0.341 31.944 31.700 -0.161 0.000 1.114 248 G N 0.457 109.265 108.800 0.014 0.000 2.335 248 G HA2 0.183 4.143 3.960 0.000 0.000 0.268 248 G HA3 0.183 4.143 3.960 0.000 0.000 0.268 248 G C 0.989 175.969 174.900 0.134 0.000 1.228 248 G CA -0.245 44.887 45.100 0.054 0.000 0.968 248 G HN 0.582 nan 8.290 nan 0.000 0.459 249 I N 1.665 122.316 120.570 0.135 0.000 2.454 249 I HA -0.066 4.104 4.170 0.000 0.000 0.254 249 I C 2.151 178.463 176.117 0.326 0.000 1.156 249 I CA 1.957 63.397 61.300 0.233 0.000 1.433 249 I CB -0.039 38.038 38.000 0.128 0.000 1.082 249 I HN 0.414 nan 8.210 nan 0.000 0.432 250 S N 1.050 116.885 115.700 0.225 0.000 2.339 250 S HA -0.110 4.360 4.470 0.000 0.000 0.213 250 S C 2.246 176.971 174.600 0.209 0.000 1.033 250 S CA 1.188 59.531 58.200 0.238 0.000 0.950 250 S CB -0.954 62.391 63.200 0.241 0.000 0.893 250 S HN 0.754 nan 8.310 nan 0.000 0.492 251 S N 1.448 117.259 115.700 0.186 0.000 2.392 251 S HA -0.117 4.353 4.470 0.000 0.000 0.232 251 S C 2.016 176.646 174.600 0.049 0.000 1.041 251 S CA 1.911 60.169 58.200 0.097 0.000 1.026 251 S CB -1.143 62.086 63.200 0.049 0.000 0.845 251 S HN 0.492 nan 8.310 nan 0.000 0.465 252 S N 0.512 116.289 115.700 0.129 0.000 2.399 252 S HA -0.027 4.443 4.470 0.000 0.000 0.231 252 S C 1.504 176.226 174.600 0.203 0.000 1.022 252 S CA 1.196 59.530 58.200 0.224 0.000 0.983 252 S CB -0.563 62.908 63.200 0.452 0.000 0.803 252 S HN 0.726 nan 8.310 nan 0.000 0.480 253 Y N 1.939 122.197 120.300 -0.070 0.000 2.206 253 Y HA 0.046 4.597 4.550 0.000 0.000 0.292 253 Y C 1.846 177.596 175.900 -0.251 0.000 1.123 253 Y CA 0.854 58.727 58.100 -0.379 0.000 1.142 253 Y CB -0.472 37.599 38.460 -0.649 0.000 1.006 253 Y HN 0.129 nan 8.280 nan 0.000 0.518 254 I N -0.733 119.666 120.570 -0.285 0.000 2.151 254 I HA -0.352 3.818 4.170 0.000 0.000 0.243 254 I C 1.928 177.702 176.117 -0.571 0.000 1.080 254 I CA 1.532 62.469 61.300 -0.605 0.000 1.339 254 I CB -0.559 37.036 38.000 -0.675 0.000 1.039 254 I HN 0.128 nan 8.210 nan 0.000 0.409 255 F N 1.078 120.690 119.950 -0.563 0.000 2.373 255 F HA -0.213 4.314 4.527 0.000 0.000 0.300 255 F C 2.753 178.217 175.800 -0.560 0.000 1.080 255 F CA 1.539 59.126 58.000 -0.689 0.000 1.417 255 F CB -0.525 37.847 39.000 -1.047 0.000 1.070 255 F HN 0.163 nan 8.300 nan 0.000 0.546 256 S N -0.958 114.657 115.700 -0.143 0.000 2.558 256 S HA 0.125 4.595 4.470 0.000 0.000 0.217 256 S C 0.637 175.129 174.600 -0.179 0.000 0.975 256 S CA -0.164 58.054 58.200 0.030 0.000 0.912 256 S CB -0.611 62.621 63.200 0.052 0.000 0.776 256 S HN 0.128 nan 8.310 nan 0.000 0.526 257 L N 1.444 122.459 121.223 -0.346 0.000 2.417 257 L HA 0.486 4.827 4.340 0.000 0.000 0.268 257 L C 0.259 177.048 176.870 -0.136 0.000 1.158 257 L CA -0.185 54.488 54.840 -0.279 0.000 0.819 257 L CB 0.783 42.649 42.059 -0.322 0.000 1.112 257 L HN 0.158 nan 8.230 nan 0.000 0.458 258 K N 2.181 122.541 120.400 -0.066 0.000 2.482 258 K HA 0.450 4.770 4.320 0.000 0.000 0.257 258 K C -2.580 174.012 176.600 -0.014 0.000 0.969 258 K CA -1.882 54.381 56.287 -0.039 0.000 0.842 258 K CB 2.376 34.856 32.500 -0.034 0.000 1.359 258 K HN 0.159 nan 8.250 nan 0.000 0.441 259 P HA -0.006 nan 4.420 nan 0.000 0.261 259 P C 0.230 177.522 177.300 -0.012 0.000 1.183 259 P CA 1.061 64.149 63.100 -0.020 0.000 0.761 259 P CB 0.499 32.184 31.700 -0.026 0.000 0.785 260 G N 2.007 110.801 108.800 -0.010 0.000 2.253 260 G HA2 -0.156 3.804 3.960 0.000 0.000 0.209 260 G HA3 -0.156 3.804 3.960 0.000 0.000 0.209 260 G C 0.008 174.914 174.900 0.010 0.000 0.997 260 G CA -0.405 44.694 45.100 -0.002 0.000 0.640 260 G HN 0.477 nan 8.290 nan 0.000 0.496 261 D N 0.990 121.399 120.400 0.015 0.000 2.358 261 D HA 0.581 5.221 4.640 0.000 0.000 0.244 261 D C 0.412 176.743 176.300 0.052 0.000 1.163 261 D CA 0.182 54.201 54.000 0.033 0.000 0.945 261 D CB 0.710 41.522 40.800 0.021 0.000 1.152 261 D HN 0.045 nan 8.370 nan 0.000 0.451 262 K N 0.363 120.808 120.400 0.076 0.000 2.221 262 K HA 0.571 4.891 4.320 0.000 0.000 0.258 262 K C -0.353 176.332 176.600 0.142 0.000 0.944 262 K CA -0.774 55.568 56.287 0.093 0.000 0.823 262 K CB 1.785 34.335 32.500 0.083 0.000 1.113 262 K HN 0.282 nan 8.250 nan 0.000 0.431 267 G N 0.229 109.064 108.800 0.059 0.000 2.315 267 G HA2 0.645 4.605 3.960 0.000 0.000 0.294 267 G HA3 0.645 4.605 3.960 0.000 0.000 0.294 267 G C -3.739 171.018 174.900 -0.238 0.000 1.300 267 G CA -0.570 44.375 45.100 -0.259 0.000 0.843 267 G HN 0.741 nan 8.290 nan 0.000 0.527 268 P HA 0.718 nan 4.420 nan 0.000 0.281 268 P C -1.437 175.462 177.300 -0.668 0.000 1.264 268 P CA -0.527 62.386 63.100 -0.312 0.000 0.824 268 P CB 0.785 32.461 31.700 -0.040 0.000 1.092 269 Y N -0.994 119.073 120.300 -0.389 0.000 2.634 269 Y HA 0.688 5.238 4.550 0.000 0.000 0.340 269 Y C 0.899 176.518 175.900 -0.468 0.000 1.058 269 Y CA -0.260 57.512 58.100 -0.546 0.000 1.081 269 Y CB 1.768 39.627 38.460 -1.001 0.000 1.295 269 Y HN 0.844 nan 8.280 nan 0.000 0.487 270 G N 0.919 109.725 108.800 0.011 0.000 2.612 270 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 270 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 270 G C -0.651 174.382 174.900 0.221 0.000 1.274 270 G CA -0.205 45.053 45.100 0.263 0.000 0.849 270 G HN 0.669 nan 8.290 nan 0.000 0.595 271 D N -0.891 119.654 120.400 0.242 0.000 2.469 271 D HA 0.108 4.748 4.640 0.000 0.000 0.213 271 D C 0.607 176.937 176.300 0.049 0.000 1.135 271 D CA -0.271 53.806 54.000 0.128 0.000 0.834 271 D CB 0.219 41.078 40.800 0.098 0.000 1.009 271 D HN 0.281 nan 8.370 nan 0.000 0.507 272 F N 3.276 123.263 119.950 0.061 0.000 2.494 272 F HA 0.148 4.676 4.527 0.000 0.000 0.351 272 F C -0.092 175.773 175.800 0.108 0.000 1.205 272 F CA -0.350 57.697 58.000 0.077 0.000 1.125 272 F CB -0.186 38.923 39.000 0.181 0.000 1.268 272 F HN 0.006 nan 8.300 nan 0.000 0.593 273 H N 3.907 122.829 119.070 -0.246 0.000 2.907 273 H HA 0.521 5.077 4.556 0.000 0.000 0.361 273 H C -0.665 174.438 175.328 -0.375 0.000 1.194 273 H CA -1.877 53.985 56.048 -0.311 0.000 1.152 273 H CB 0.332 30.008 29.762 -0.144 0.000 1.867 273 H HN 0.358 nan 8.280 nan 0.000 0.561 274 I N 1.981 122.464 120.570 -0.145 0.000 2.692 274 I HA 0.027 4.198 4.170 0.000 0.000 0.284 274 I C 0.231 176.285 176.117 -0.104 0.000 1.159 274 I CA -0.267 60.878 61.300 -0.257 0.000 1.423 274 I CB 0.414 38.235 38.000 -0.298 0.000 1.380 274 I HN 0.362 nan 8.210 nan 0.000 0.580 275 Q N 4.520 124.282 119.800 -0.064 0.000 2.293 275 Q HA 0.169 4.509 4.340 0.000 0.000 0.251 275 Q C -0.808 175.161 176.000 -0.051 0.000 0.930 275 Q CA -0.500 55.276 55.803 -0.045 0.000 0.893 275 Q CB 0.809 29.522 28.738 -0.041 0.000 1.215 275 Q HN 0.401 nan 8.270 nan 0.000 0.425 276 D N 2.859 123.226 120.400 -0.056 0.000 2.489 276 D HA 0.123 4.763 4.640 0.000 0.000 0.237 276 D C -0.342 175.959 176.300 0.001 0.000 1.212 276 D CA 0.388 54.364 54.000 -0.041 0.000 1.058 276 D CB 0.095 40.866 40.800 -0.049 0.000 1.098 276 D HN 0.294 nan 8.370 nan 0.000 0.509 277 T N -0.656 113.906 114.554 0.013 0.000 2.838 277 T HA 0.263 4.613 4.350 0.000 0.000 0.292 277 T C 0.484 175.205 174.700 0.034 0.000 1.113 277 T CA -0.812 61.311 62.100 0.038 0.000 1.008 277 T CB 1.768 70.677 68.868 0.068 0.000 1.259 277 T HN -0.032 nan 8.240 nan 0.000 0.520 278 D N 0.451 120.879 120.400 0.047 0.000 2.349 278 D HA 0.315 4.955 4.640 0.000 0.000 0.214 278 D C 0.944 177.289 176.300 0.075 0.000 1.063 278 D CA -0.052 53.980 54.000 0.053 0.000 0.847 278 D CB 0.007 40.838 40.800 0.051 0.000 0.933 278 D HN 0.658 nan 8.370 nan 0.000 0.513 279 A N 1.032 123.903 122.820 0.084 0.000 2.492 279 A HA 0.031 4.351 4.320 0.000 0.000 0.236 279 A C 0.832 178.486 177.584 0.117 0.000 1.078 279 A CA -0.096 52.002 52.037 0.101 0.000 0.773 279 A CB 0.575 19.638 19.000 0.105 0.000 1.023 279 A HN 0.152 nan 8.150 nan 0.000 0.504 283 Y N 5.124 125.748 120.300 0.540 0.000 2.313 283 Y HA 0.574 5.124 4.550 0.000 0.000 0.332 283 Y C 0.270 176.611 175.900 0.736 0.000 1.071 283 Y CA -0.158 58.302 58.100 0.599 0.000 1.169 283 Y CB 1.470 40.188 38.460 0.429 0.000 1.192 283 Y HN 0.298 nan 8.280 nan 0.000 0.487 284 I N 3.717 124.728 120.570 0.735 0.000 2.448 284 I HA 0.442 4.612 4.170 0.000 0.000 0.281 284 I C 0.263 176.725 176.117 0.575 0.000 1.027 284 I CA -0.447 61.203 61.300 0.584 0.000 1.111 284 I CB 1.258 39.473 38.000 0.358 0.000 1.236 284 I HN 0.719 nan 8.210 nan 0.000 0.452 285 G N 3.464 112.652 108.800 0.646 0.000 2.432 285 G HA2 0.802 4.762 3.960 0.000 0.000 0.331 285 G HA3 0.802 4.762 3.960 0.000 0.000 0.331 285 G C -0.730 174.256 174.900 0.144 0.000 1.170 285 G CA -0.843 44.605 45.100 0.580 0.000 0.943 285 G HN 0.695 nan 8.290 nan 0.000 0.483 286 G N -1.255 107.599 108.800 0.090 0.000 2.719 286 G HA2 0.713 4.673 3.960 0.000 0.000 0.298 286 G HA3 0.713 4.673 3.960 0.000 0.000 0.298 286 G C 0.374 175.331 174.900 0.095 0.000 1.411 286 G CA 0.520 45.530 45.100 -0.149 0.000 0.991 286 G HN 1.901 nan 8.290 nan 0.000 0.509 287 G N 0.662 109.544 108.800 0.138 0.000 2.574 287 G HA2 0.144 4.104 3.960 0.000 0.000 0.282 287 G HA3 0.144 4.104 3.960 0.000 0.000 0.282 287 G C 1.528 176.750 174.900 0.537 0.000 1.257 287 G CA 1.084 46.398 45.100 0.357 0.000 0.956 287 G HN 2.089 nan 8.290 nan 0.000 0.560 288 A N 0.689 123.798 122.820 0.482 0.000 2.248 288 A HA 0.492 4.812 4.320 0.000 0.000 0.210 288 A C 1.883 179.803 177.584 0.561 0.000 1.174 288 A CA 1.887 54.268 52.037 0.572 0.000 0.750 288 A CB -0.964 18.367 19.000 0.553 0.000 0.780 288 A HN 2.205 nan 8.150 nan 0.000 0.478 292 P HA -0.029 nan 4.420 nan 0.000 0.215 292 P C 1.407 178.934 177.300 0.378 0.000 1.157 292 P CA 0.980 64.357 63.100 0.462 0.000 0.859 292 P CB -0.006 32.050 31.700 0.592 0.000 0.786 293 L N -0.222 121.210 121.223 0.348 0.000 1.989 293 L HA -0.142 4.198 4.340 0.000 0.000 0.211 293 L C 2.632 179.424 176.870 -0.129 0.000 1.071 293 L CA 1.813 56.719 54.840 0.110 0.000 0.749 293 L CB -1.780 40.277 42.059 -0.002 0.000 0.890 293 L HN -0.052 nan 8.230 nan 0.000 0.431 294 R N -0.244 120.264 120.500 0.013 0.000 2.105 294 R HA -0.172 4.168 4.340 0.000 0.000 0.239 294 R C 2.192 178.465 176.300 -0.045 0.000 1.135 294 R CA 1.481 57.589 56.100 0.013 0.000 0.967 294 R CB -0.210 30.117 30.300 0.046 0.000 0.861 294 R HN 0.326 nan 8.270 nan 0.000 0.442 295 A N 0.756 123.610 122.820 0.056 0.000 1.877 295 A HA -0.206 4.114 4.320 0.000 0.000 0.216 295 A C 2.089 179.713 177.584 0.067 0.000 1.186 295 A CA 1.512 53.618 52.037 0.114 0.000 0.620 295 A CB -0.492 18.653 19.000 0.240 0.000 0.822 295 A HN 0.526 nan 8.150 nan 0.000 0.443 296 Q N -0.765 119.040 119.800 0.008 0.000 2.046 296 Q HA -0.090 4.251 4.340 0.000 0.000 0.200 296 Q C 2.072 177.978 176.000 -0.157 0.000 0.975 296 Q CA 1.529 57.287 55.803 -0.075 0.000 0.836 296 Q CB -0.280 28.408 28.738 -0.084 0.000 0.896 296 Q HN 0.729 nan 8.270 nan 0.000 0.428 297 I N 0.554 120.950 120.570 -0.291 0.000 2.252 297 I HA -0.286 3.884 4.170 0.000 0.000 0.245 297 I C 2.130 178.148 176.117 -0.165 0.000 1.102 297 I CA 0.986 62.117 61.300 -0.282 0.000 1.385 297 I CB -0.137 37.672 38.000 -0.317 0.000 1.064 297 I HN 0.185 nan 8.210 nan 0.000 0.414 298 L N -0.286 120.835 121.223 -0.170 0.000 2.083 298 L HA -0.272 4.068 4.340 0.000 0.000 0.209 298 L C 2.673 179.499 176.870 -0.074 0.000 1.083 298 L CA 1.559 56.260 54.840 -0.232 0.000 0.752 298 L CB -0.754 41.082 42.059 -0.372 0.000 0.899 298 L HN 0.357 nan 8.230 nan 0.000 0.433 299 H N 0.117 119.155 119.070 -0.054 0.000 2.326 299 H HA -0.133 4.423 4.556 0.000 0.000 0.301 299 H C 2.228 177.459 175.328 -0.162 0.000 1.081 299 H CA 1.531 57.571 56.048 -0.014 0.000 1.334 299 H CB -0.014 29.701 29.762 -0.080 0.000 1.385 299 H HN 0.124 nan 8.280 nan 0.000 0.504 300 L N -0.975 120.109 121.223 -0.231 0.000 2.129 300 L HA -0.198 4.142 4.340 0.000 0.000 0.212 300 L C 1.471 177.855 176.870 -0.810 0.000 1.087 300 L CA 1.314 55.830 54.840 -0.541 0.000 0.757 300 L CB -0.230 41.418 42.059 -0.685 0.000 0.896 300 L HN 0.321 nan 8.230 nan 0.000 0.434 301 F N -2.114 117.583 119.950 -0.420 0.000 2.637 301 F HA 0.136 4.663 4.527 0.000 0.000 0.284 301 F C 2.504 178.099 175.800 -0.341 0.000 1.105 301 F CA 0.033 57.665 58.000 -0.614 0.000 1.356 301 F CB -0.096 38.383 39.000 -0.869 0.000 1.096 301 F HN -0.255 nan 8.300 nan 0.000 0.616 302 R N -0.176 120.275 120.500 -0.081 0.000 2.100 302 R HA -0.017 4.323 4.340 0.000 0.000 0.220 302 R C 2.051 178.379 176.300 0.046 0.000 1.091 302 R CA 1.960 58.057 56.100 -0.005 0.000 0.986 302 R CB -0.522 29.701 30.300 -0.129 0.000 0.888 302 R HN 0.377 nan 8.270 nan 0.000 0.444 303 T N -1.919 112.605 114.554 -0.050 0.000 3.045 303 T HA 0.133 4.483 4.350 0.000 0.000 0.239 303 T C 2.057 176.614 174.700 -0.238 0.000 1.008 303 T CA -0.040 61.965 62.100 -0.157 0.000 1.143 303 T CB -0.289 68.416 68.868 -0.271 0.000 0.894 303 T HN 0.004 nan 8.240 nan 0.000 0.451 304 L N 0.680 121.672 121.223 -0.385 0.000 2.156 304 L HA 0.188 4.528 4.340 0.000 0.000 0.208 304 L C 0.720 177.490 176.870 -0.166 0.000 1.095 304 L CA 0.774 55.438 54.840 -0.292 0.000 0.770 304 L CB -0.648 41.203 42.059 -0.347 0.000 0.914 304 L HN 0.350 nan 8.230 nan 0.000 0.439 305 K N 0.763 121.072 120.400 -0.153 0.000 3.393 305 K HA -0.175 4.145 4.320 0.000 0.000 0.272 305 K C 0.311 176.912 176.600 0.002 0.000 1.004 305 K CA 0.443 56.755 56.287 0.041 0.000 0.764 305 K CB -1.855 30.763 32.500 0.196 0.000 1.373 305 K HN 0.309 nan 8.250 nan 0.000 0.458 306 T N -1.566 112.821 114.554 -0.279 0.000 2.813 306 T HA 0.361 4.711 4.350 0.000 0.000 0.297 306 T C 1.439 176.136 174.700 -0.005 0.000 1.036 306 T CA 0.485 62.452 62.100 -0.222 0.000 1.044 306 T CB 1.063 69.668 68.868 -0.438 0.000 0.993 306 T HN 0.447 nan 8.240 nan 0.000 0.535 307 G N 2.452 111.276 108.800 0.041 0.000 3.192 307 G HA2 0.174 4.134 3.960 0.000 0.000 0.239 307 G HA3 0.174 4.134 3.960 0.000 0.000 0.239 307 G C 0.619 175.597 174.900 0.130 0.000 1.084 307 G CA -0.327 44.855 45.100 0.138 0.000 0.784 307 G HN 0.596 nan 8.290 nan 0.000 0.540 308 R N 0.560 121.101 120.500 0.069 0.000 2.734 308 R HA 0.187 4.527 4.340 0.000 0.000 0.266 308 R C -0.057 176.363 176.300 0.201 0.000 1.044 308 R CA -0.099 56.060 56.100 0.099 0.000 1.128 308 R CB 0.750 31.071 30.300 0.034 0.000 1.010 308 R HN 0.089 nan 8.270 nan 0.000 0.461 309 K N 1.367 121.897 120.400 0.217 0.000 2.258 309 K HA 0.249 4.569 4.320 0.000 0.000 0.284 309 K C -1.239 175.549 176.600 0.312 0.000 1.051 309 K CA -0.320 56.131 56.287 0.273 0.000 0.923 309 K CB 0.912 33.560 32.500 0.246 0.000 1.046 309 K HN 0.226 nan 8.250 nan 0.000 0.474 310 V N 4.021 124.172 119.914 0.395 0.000 2.567 310 V HA 0.287 4.407 4.120 0.000 0.000 0.298 310 V C -0.961 175.365 176.094 0.387 0.000 1.047 310 V CA -0.867 61.725 62.300 0.486 0.000 0.880 310 V CB 1.609 33.858 31.823 0.710 0.000 1.009 310 V HN 0.947 nan 8.190 nan 0.000 0.429 311 S N 4.179 120.082 115.700 0.339 0.000 2.537 311 S HA 0.807 5.277 4.470 0.000 0.000 0.301 311 S C -1.270 173.601 174.600 0.451 0.000 1.092 311 S CA -0.717 57.577 58.200 0.157 0.000 1.048 311 S CB 2.203 65.479 63.200 0.127 0.000 1.053 311 S HN 0.729 nan 8.310 nan 0.000 0.501 312 Y N 1.683 122.018 120.300 0.058 0.000 2.326 312 Y HA 0.596 5.146 4.550 0.000 0.000 0.331 312 Y C -2.228 173.755 175.900 0.138 0.000 0.962 312 Y CA -2.278 56.001 58.100 0.298 0.000 1.167 312 Y CB 0.870 39.471 38.460 0.236 0.000 1.148 312 Y HN 0.856 nan 8.280 nan 0.000 0.463 313 W N 7.611 129.049 121.300 0.230 0.000 2.296 313 W HA 0.382 5.043 4.660 0.000 0.000 0.316 313 W C -1.264 175.206 176.519 -0.083 0.000 1.022 313 W CA -0.983 56.370 57.345 0.015 0.000 1.324 313 W CB 0.506 30.040 29.460 0.124 0.000 1.227 313 W HN 0.504 nan 8.180 nan 0.000 0.409 314 Y N 2.787 122.914 120.300 -0.289 0.000 2.331 314 Y HA 0.711 5.261 4.550 0.000 0.000 0.338 314 Y C 0.449 176.328 175.900 -0.035 0.000 0.992 314 Y CA -0.881 57.101 58.100 -0.197 0.000 1.121 314 Y CB 1.218 39.474 38.460 -0.341 0.000 1.184 314 Y HN 0.436 nan 8.280 nan 0.000 0.469 315 G N 3.928 112.429 108.800 -0.499 0.000 2.335 315 G HA2 0.651 4.611 3.960 0.000 0.000 0.316 315 G HA3 0.651 4.611 3.960 0.000 0.000 0.316 315 G C -1.434 173.184 174.900 -0.470 0.000 1.129 315 G CA -0.349 44.559 45.100 -0.320 0.000 0.899 315 G HN 0.905 nan 8.290 nan 0.000 0.448 316 A N 2.605 125.314 122.820 -0.185 0.000 2.423 316 A HA 0.701 5.021 4.320 0.000 0.000 0.304 316 A C 1.271 178.828 177.584 -0.045 0.000 1.104 316 A CA -0.633 51.373 52.037 -0.051 0.000 0.757 316 A CB 1.402 20.485 19.000 0.139 0.000 1.313 316 A HN 0.882 nan 8.150 nan 0.000 0.423 317 R N 0.468 120.972 120.500 0.006 0.000 2.066 317 R HA -0.008 4.333 4.340 0.000 0.000 0.232 317 R C 0.689 176.945 176.300 -0.074 0.000 1.131 317 R CA 2.127 58.217 56.100 -0.016 0.000 0.955 317 R CB -0.227 30.093 30.300 0.033 0.000 0.851 317 R HN 0.938 nan 8.270 nan 0.000 0.432 318 S N -1.850 113.809 115.700 -0.069 0.000 2.685 318 S HA 0.232 4.702 4.470 0.000 0.000 0.282 318 S C 0.219 174.722 174.600 -0.161 0.000 1.159 318 S CA -0.914 57.201 58.200 -0.142 0.000 0.833 318 S CB 1.810 64.968 63.200 -0.070 0.000 1.151 318 S HN 0.215 nan 8.310 nan 0.000 0.485 319 K N 0.628 120.894 120.400 -0.225 0.000 2.113 319 K HA -0.180 4.140 4.320 0.000 0.000 0.208 319 K C 1.724 178.324 176.600 0.001 0.000 1.047 319 K CA 2.003 58.188 56.287 -0.171 0.000 0.928 319 K CB -0.490 31.963 32.500 -0.078 0.000 0.716 319 K HN 0.601 nan 8.250 nan 0.000 0.446 320 N N 0.694 119.418 118.700 0.039 0.000 2.364 320 N HA -0.131 4.609 4.740 0.000 0.000 0.183 320 N C 0.696 176.344 175.510 0.230 0.000 1.022 320 N CA 1.082 54.198 53.050 0.111 0.000 0.883 320 N CB 0.145 38.682 38.487 0.084 0.000 0.965 320 N HN 0.171 nan 8.380 nan 0.000 0.438 321 E N -0.609 119.708 120.200 0.195 0.000 2.479 321 E HA 0.256 4.606 4.350 0.000 0.000 0.193 321 E C -0.294 176.530 176.600 0.373 0.000 1.049 321 E CA -0.094 56.472 56.400 0.277 0.000 0.870 321 E CB 0.122 29.954 29.700 0.220 0.000 0.944 321 E HN 0.418 nan 8.360 nan 0.000 0.492 322 I N 1.308 122.047 120.570 0.281 0.000 2.519 322 I HA 0.212 4.382 4.170 0.000 0.000 0.287 322 I C -0.104 176.200 176.117 0.311 0.000 1.047 322 I CA -0.529 60.914 61.300 0.237 0.000 1.381 322 I CB 0.401 38.501 38.000 0.167 0.000 1.417 322 I HN -0.103 nan 8.210 nan 0.000 0.540 323 F N 3.023 122.990 119.950 0.027 0.000 2.645 323 F HA 0.539 5.066 4.527 0.000 0.000 0.310 323 F C -0.680 175.109 175.800 -0.018 0.000 1.102 323 F CA -1.137 56.812 58.000 -0.085 0.000 0.952 323 F CB 0.655 39.477 39.000 -0.297 0.000 1.326 323 F HN 0.406 nan 8.300 nan 0.000 0.456 324 Y N -0.822 119.593 120.300 0.192 0.000 4.841 324 Y HA -0.246 4.304 4.550 0.000 0.000 0.242 324 Y C 1.735 177.635 175.900 0.000 0.000 1.002 324 Y CA 0.658 58.773 58.100 0.025 0.000 2.011 324 Y CB -2.159 36.295 38.460 -0.009 0.000 1.554 324 Y HN 0.901 nan 8.280 nan 0.000 0.618 325 E N 0.689 121.042 120.200 0.255 0.000 2.051 325 E HA -0.277 4.073 4.350 0.000 0.000 0.192 325 E C 2.000 178.715 176.600 0.192 0.000 0.991 325 E CA 1.654 58.248 56.400 0.322 0.000 0.799 325 E CB 0.028 29.936 29.700 0.348 0.000 0.748 325 E HN 0.494 nan 8.360 nan 0.000 0.449 326 E N 1.052 121.318 120.200 0.109 0.000 2.077 326 E HA -0.208 4.142 4.350 0.000 0.000 0.193 326 E C 1.520 178.084 176.600 -0.059 0.000 0.989 326 E CA 1.830 58.259 56.400 0.048 0.000 0.800 326 E CB -0.291 29.433 29.700 0.040 0.000 0.746 326 E HN 0.291 nan 8.360 nan 0.000 0.452 327 D N -0.417 119.870 120.400 -0.188 0.000 2.157 327 D HA -0.224 4.416 4.640 0.000 0.000 0.191 327 D C 1.635 177.650 176.300 -0.474 0.000 1.004 327 D CA 1.509 55.250 54.000 -0.431 0.000 0.854 327 D CB -0.446 39.897 40.800 -0.761 0.000 0.936 327 D HN 0.311 nan 8.370 nan 0.000 0.446 328 F N 0.312 120.142 119.950 -0.200 0.000 2.234 328 F HA 0.043 4.570 4.527 0.000 0.000 0.296 328 F C 2.367 178.187 175.800 0.034 0.000 1.089 328 F CA 0.342 58.233 58.000 -0.181 0.000 1.343 328 F CB -0.273 38.396 39.000 -0.551 0.000 1.040 328 F HN -0.205 nan 8.300 nan 0.000 0.498 329 R N 1.034 121.654 120.500 0.200 0.000 2.105 329 R HA -0.157 4.183 4.340 0.000 0.000 0.239 329 R C 1.978 178.329 176.300 0.086 0.000 1.135 329 R CA 1.218 57.413 56.100 0.158 0.000 0.967 329 R CB -1.030 29.344 30.300 0.123 0.000 0.861 329 R HN 0.410 nan 8.270 nan 0.000 0.442 330 E N 0.235 120.448 120.200 0.023 0.000 2.023 330 E HA -0.158 4.192 4.350 0.000 0.000 0.196 330 E C 2.124 178.725 176.600 0.001 0.000 1.003 330 E CA 1.418 57.810 56.400 -0.014 0.000 0.809 330 E CB -0.237 29.422 29.700 -0.070 0.000 0.755 330 E HN 0.238 nan 8.360 nan 0.000 0.449 331 I N 1.544 122.091 120.570 -0.039 0.000 2.151 331 I HA -0.325 3.846 4.170 0.000 0.000 0.243 331 I C 2.590 178.764 176.117 0.095 0.000 1.080 331 I CA 1.744 63.002 61.300 -0.070 0.000 1.339 331 I CB -0.597 37.112 38.000 -0.486 0.000 1.039 331 I HN 0.222 nan 8.210 nan 0.000 0.409 332 E N 1.083 121.431 120.200 0.247 0.000 2.265 332 E HA -0.218 4.132 4.350 0.000 0.000 0.196 332 E C 2.178 178.848 176.600 0.117 0.000 0.996 332 E CA 0.747 57.310 56.400 0.271 0.000 0.832 332 E CB -0.313 29.513 29.700 0.210 0.000 0.756 332 E HN 0.464 nan 8.360 nan 0.000 0.491 333 R N 0.337 120.880 120.500 0.071 0.000 2.148 333 R HA -0.070 4.270 4.340 0.000 0.000 0.223 333 R C 1.820 178.101 176.300 -0.031 0.000 1.088 333 R CA 1.451 57.561 56.100 0.016 0.000 0.985 333 R CB 0.052 30.354 30.300 0.003 0.000 0.880 333 R HN 0.236 nan 8.270 nan 0.000 0.451 334 E N -0.829 119.342 120.200 -0.050 0.000 2.307 334 E HA 0.040 4.391 4.350 0.000 0.000 0.195 334 E C -0.661 175.656 176.600 -0.472 0.000 0.975 334 E CA 0.402 56.646 56.400 -0.260 0.000 0.878 334 E CB 0.435 29.952 29.700 -0.305 0.000 0.845 334 E HN 0.010 nan 8.360 nan 0.000 0.488 335 F N 0.000 119.922 119.950 -0.048 0.000 2.500 335 F HA 0.347 4.874 4.527 0.000 0.000 0.349 335 F C -1.906 173.907 175.800 0.020 0.000 1.127 335 F CA -2.482 55.510 58.000 -0.013 0.000 0.998 335 F CB 1.900 40.841 39.000 -0.098 0.000 1.237 335 F HN -0.102 nan 8.300 nan 0.000 0.439 336 P HA -0.180 nan 4.420 nan 0.000 0.220 336 P C 0.901 178.306 177.300 0.175 0.000 1.144 336 P CA 1.265 64.445 63.100 0.134 0.000 0.800 336 P CB 0.133 31.896 31.700 0.104 0.000 0.772 337 N N -1.342 117.519 118.700 0.267 0.000 2.398 337 N HA -0.049 4.691 4.740 0.000 0.000 0.188 337 N C -0.208 175.499 175.510 0.328 0.000 1.122 337 N CA 0.068 53.294 53.050 0.293 0.000 0.866 337 N CB -0.398 38.297 38.487 0.347 0.000 0.970 337 N HN 0.175 nan 8.380 nan 0.000 0.462 338 F N 1.348 121.318 119.950 0.034 0.000 2.507 338 F HA 0.531 5.058 4.527 0.000 0.000 0.325 338 F C -0.916 174.839 175.800 -0.074 0.000 1.116 338 F CA -0.932 57.020 58.000 -0.080 0.000 0.930 338 F CB 1.502 40.154 39.000 -0.580 0.000 1.146 338 F HN -0.305 nan 8.300 nan 0.000 0.447 339 K N 6.683 126.510 120.400 -0.955 0.000 2.371 339 K HA 0.400 4.720 4.320 0.000 0.000 0.251 339 K C -1.952 173.901 176.600 -1.244 0.000 0.934 339 K CA -0.614 55.098 56.287 -0.959 0.000 0.798 339 K CB 2.856 34.999 32.500 -0.595 0.000 1.204 339 K HN 0.774 nan 8.250 nan 0.000 0.427 340 F N 2.053 121.283 119.950 -1.201 0.000 2.518 340 F HA 0.379 4.906 4.527 0.000 0.000 0.323 340 F C -0.899 174.344 175.800 -0.928 0.000 1.129 340 F CA -0.659 56.796 58.000 -0.908 0.000 0.920 340 F CB 1.304 40.029 39.000 -0.457 0.000 1.160 340 F HN 0.585 nan 8.300 nan 0.000 0.440 341 H N 5.962 124.327 119.070 -1.176 0.000 2.600 341 H HA 0.522 5.078 4.556 0.000 0.000 0.357 341 H C -0.812 173.990 175.328 -0.876 0.000 1.106 341 H CA -0.692 54.775 56.048 -0.968 0.000 1.193 341 H CB 2.265 31.423 29.762 -1.007 0.000 1.594 341 H HN 0.519 nan 8.280 nan 0.000 0.526 342 I N 2.077 122.399 120.570 -0.413 0.000 2.437 342 I HA 0.563 4.733 4.170 0.000 0.000 0.298 342 I C -0.235 175.988 176.117 0.176 0.000 0.984 342 I CA -0.534 60.685 61.300 -0.136 0.000 1.214 342 I CB 1.385 39.376 38.000 -0.016 0.000 1.365 342 I HN 0.641 nan 8.210 nan 0.000 0.469 343 A N 7.419 130.326 122.820 0.144 0.000 2.359 343 A HA 0.750 5.071 4.320 0.000 0.000 0.303 343 A C -0.975 176.617 177.584 0.013 0.000 1.066 343 A CA -0.507 51.651 52.037 0.200 0.000 0.730 343 A CB 0.864 20.008 19.000 0.240 0.000 1.211 343 A HN 0.632 nan 8.150 nan 0.000 0.439 344 L N 2.691 123.867 121.223 -0.079 0.000 2.289 344 L HA 0.346 4.686 4.340 0.000 0.000 0.285 344 L C 1.568 178.361 176.870 -0.129 0.000 1.049 344 L CA -0.293 54.410 54.840 -0.229 0.000 0.804 344 L CB 1.860 43.575 42.059 -0.573 0.000 1.195 344 L HN 0.959 nan 8.230 nan 0.000 0.428 345 S N 0.330 115.959 115.700 -0.118 0.000 2.388 345 S HA -0.019 4.451 4.470 0.000 0.000 0.223 345 S C 0.354 174.865 174.600 -0.149 0.000 1.034 345 S CA 0.310 58.422 58.200 -0.146 0.000 0.963 345 S CB -0.068 63.065 63.200 -0.112 0.000 0.827 345 S HN 0.734 nan 8.310 nan 0.000 0.481 346 D N 2.540 122.874 120.400 -0.110 0.000 2.749 346 D HA 0.416 5.056 4.640 0.000 0.000 0.338 346 D C -2.992 173.259 176.300 -0.081 0.000 1.236 346 D CA -1.399 52.550 54.000 -0.085 0.000 0.845 346 D CB 1.072 41.839 40.800 -0.055 0.000 1.080 346 D HN 0.256 nan 8.370 nan 0.000 0.497 347 P HA 0.002 nan 4.420 nan 0.000 0.266 347 P C -0.313 176.963 177.300 -0.039 0.000 1.195 347 P CA -0.064 62.969 63.100 -0.110 0.000 0.768 347 P CB 0.665 32.320 31.700 -0.076 0.000 0.838 348 Q N 4.050 123.833 119.800 -0.029 0.000 2.230 348 Q HA 0.231 4.571 4.340 0.000 0.000 0.253 348 Q C -1.648 174.369 176.000 0.028 0.000 0.919 348 Q CA -2.247 53.557 55.803 0.002 0.000 0.908 348 Q CB 0.165 28.904 28.738 0.001 0.000 1.245 348 Q HN 0.254 nan 8.270 nan 0.000 0.437 349 P HA -0.257 nan 4.420 nan 0.000 0.218 349 P C 0.876 178.204 177.300 0.048 0.000 1.152 349 P CA 1.626 64.750 63.100 0.040 0.000 0.857 349 P CB 0.300 32.017 31.700 0.028 0.000 0.787 350 E N -1.080 119.144 120.200 0.040 0.000 2.478 350 E HA -0.143 4.207 4.350 0.000 0.000 0.198 350 E C 0.690 177.329 176.600 0.064 0.000 1.046 350 E CA 0.869 57.294 56.400 0.043 0.000 0.870 350 E CB -0.760 28.958 29.700 0.029 0.000 0.818 350 E HN 0.307 nan 8.360 nan 0.000 0.527 351 D N 1.719 122.171 120.400 0.087 0.000 2.277 351 D HA -0.067 4.573 4.640 0.000 0.000 0.208 351 D C 0.066 176.491 176.300 0.208 0.000 0.962 351 D CA 0.267 54.351 54.000 0.141 0.000 0.865 351 D CB -0.199 40.675 40.800 0.122 0.000 0.939 351 D HN 0.084 nan 8.370 nan 0.000 0.510 352 N N 0.344 119.140 118.700 0.161 0.000 2.714 352 N HA -0.210 4.530 4.740 0.000 0.000 0.253 352 N C -0.785 174.824 175.510 0.166 0.000 1.024 352 N CA 0.405 53.530 53.050 0.126 0.000 0.726 352 N CB -1.577 36.957 38.487 0.079 0.000 0.908 352 N HN 0.503 nan 8.380 nan 0.000 0.542 353 W N 0.769 122.066 121.300 -0.006 0.000 2.332 353 W HA 0.225 4.885 4.660 0.000 0.000 0.306 353 W C 0.495 177.001 176.519 -0.021 0.000 1.149 353 W CA -0.157 57.181 57.345 -0.012 0.000 1.271 353 W CB 0.794 30.252 29.460 -0.004 0.000 1.243 353 W HN -0.015 nan 8.180 nan 0.000 0.459 354 T N 3.754 117.868 114.554 -0.734 0.000 3.044 354 T HA 0.139 4.489 4.350 0.000 0.000 0.250 354 T C 0.874 175.137 174.700 -0.728 0.000 1.081 354 T CA 0.498 62.264 62.100 -0.556 0.000 1.040 354 T CB 0.325 68.942 68.868 -0.419 0.000 0.962 354 T HN 0.510 nan 8.240 nan 0.000 0.506 355 G N -0.748 107.200 108.800 -1.421 0.000 2.532 355 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 355 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 355 G C -0.761 174.061 174.900 -0.130 0.000 1.349 355 G CA -0.809 43.749 45.100 -0.903 0.000 1.038 355 G HN 0.400 nan 8.290 nan 0.000 0.518 356 Y N -1.465 118.939 120.300 0.173 0.000 2.788 356 Y HA 0.284 4.834 4.550 0.000 0.000 0.341 356 Y C 0.539 176.651 175.900 0.353 0.000 1.258 356 Y CA -0.117 58.115 58.100 0.221 0.000 1.503 356 Y CB 0.615 39.182 38.460 0.179 0.000 1.325 356 Y HN 0.048 nan 8.280 nan 0.000 0.614 357 V N 1.624 121.765 119.914 0.378 0.000 2.777 357 V HA 0.788 4.908 4.120 0.000 0.000 0.306 357 V C 0.113 176.248 176.094 0.069 0.000 1.112 357 V CA -0.128 62.300 62.300 0.213 0.000 0.917 357 V CB 1.317 33.261 31.823 0.203 0.000 1.018 357 V HN 1.122 nan 8.190 nan 0.000 0.426 358 G N 3.485 112.270 108.800 -0.024 0.000 2.278 358 G HA2 0.163 4.123 3.960 0.000 0.000 0.265 358 G HA3 0.163 4.123 3.960 0.000 0.000 0.265 358 G C -1.243 173.565 174.900 -0.153 0.000 1.329 358 G CA -0.908 44.100 45.100 -0.153 0.000 1.017 358 G HN 0.388 nan 8.290 nan 0.000 0.472 359 F N 0.809 120.702 119.950 -0.096 0.000 2.471 359 F HA 0.392 4.919 4.527 0.000 0.000 0.353 359 F C 1.981 177.680 175.800 -0.169 0.000 1.113 359 F CA -0.831 57.093 58.000 -0.127 0.000 1.262 359 F CB 0.628 39.512 39.000 -0.193 0.000 1.146 359 F HN 0.307 nan 8.300 nan 0.000 0.578 360 I N 3.337 124.009 120.570 0.171 0.000 2.163 360 I HA -0.304 3.866 4.170 0.000 0.000 0.243 360 I C 2.757 178.879 176.117 0.007 0.000 1.085 360 I CA 1.748 63.105 61.300 0.095 0.000 1.347 360 I CB -0.876 37.194 38.000 0.116 0.000 1.044 360 I HN 0.695 nan 8.210 nan 0.000 0.408 361 H N -0.126 118.950 119.070 0.010 0.000 2.387 361 H HA -0.194 4.362 4.556 0.000 0.000 0.299 361 H C 1.950 177.269 175.328 -0.014 0.000 1.090 361 H CA 1.563 57.579 56.048 -0.054 0.000 1.332 361 H CB -0.603 29.093 29.762 -0.110 0.000 1.386 361 H HN 0.284 nan 8.280 nan 0.000 0.516 362 Q N 1.509 120.886 119.800 -0.704 0.000 2.020 362 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 362 Q C 2.682 178.592 176.000 -0.150 0.000 0.982 362 Q CA 2.018 57.622 55.803 -0.331 0.000 0.838 362 Q CB -0.491 28.070 28.738 -0.295 0.000 0.899 362 Q HN 0.325 nan 8.270 nan 0.000 0.423 363 V N 0.419 120.238 119.914 -0.158 0.000 2.287 363 V HA -0.282 3.838 4.120 0.000 0.000 0.248 363 V C 2.272 178.164 176.094 -0.336 0.000 1.053 363 V CA 1.988 64.183 62.300 -0.175 0.000 1.027 363 V CB -0.583 31.222 31.823 -0.030 0.000 0.646 363 V HN 0.384 nan 8.190 nan 0.000 0.447 364 I N -1.282 119.042 120.570 -0.410 0.000 2.226 364 I HA -0.269 3.901 4.170 0.000 0.000 0.245 364 I C 2.406 178.281 176.117 -0.403 0.000 1.100 364 I CA 1.985 62.814 61.300 -0.784 0.000 1.374 364 I CB -0.352 37.257 38.000 -0.651 0.000 1.057 364 I HN 0.402 nan 8.210 nan 0.000 0.413 365 Y N 1.651 121.780 120.300 -0.285 0.000 2.184 365 Y HA -0.250 4.300 4.550 0.000 0.000 0.290 365 Y C 2.116 177.928 175.900 -0.146 0.000 1.129 365 Y CA 1.587 59.585 58.100 -0.171 0.000 1.144 365 Y CB -0.349 38.046 38.460 -0.109 0.000 0.995 365 Y HN 0.138 nan 8.280 nan 0.000 0.513 366 D N -0.115 120.144 120.400 -0.235 0.000 2.123 366 D HA -0.194 4.446 4.640 0.000 0.000 0.196 366 D C 1.636 177.766 176.300 -0.285 0.000 0.992 366 D CA 1.661 55.492 54.000 -0.282 0.000 0.833 366 D CB -0.168 40.544 40.800 -0.147 0.000 0.954 366 D HN 0.490 nan 8.370 nan 0.000 0.455 367 N N -1.446 117.100 118.700 -0.256 0.000 2.428 367 N HA -0.077 4.663 4.740 0.000 0.000 0.181 367 N C 1.519 177.028 175.510 -0.001 0.000 1.028 367 N CA 0.386 53.344 53.050 -0.152 0.000 0.877 367 N CB 0.157 38.493 38.487 -0.253 0.000 1.064 367 N HN 0.195 nan 8.380 nan 0.000 0.434 368 Y N 1.642 121.836 120.300 -0.176 0.000 2.351 368 Y HA 0.284 4.834 4.550 0.000 0.000 0.291 368 Y C 2.209 178.085 175.900 -0.041 0.000 1.153 368 Y CA 0.392 58.473 58.100 -0.031 0.000 1.193 368 Y CB -0.493 37.981 38.460 0.023 0.000 1.187 368 Y HN -0.181 nan 8.280 nan 0.000 0.524 369 L N 0.494 121.625 121.223 -0.154 0.000 2.005 369 L HA -0.212 4.128 4.340 0.000 0.000 0.207 369 L C 2.472 179.245 176.870 -0.162 0.000 1.072 369 L CA 1.892 56.636 54.840 -0.159 0.000 0.744 369 L CB -0.699 41.372 42.059 0.019 0.000 0.895 369 L HN 0.167 nan 8.230 nan 0.000 0.433 370 K N 0.254 120.423 120.400 -0.385 0.000 2.071 370 K HA -0.269 4.051 4.320 0.000 0.000 0.217 370 K C 1.177 177.663 176.600 -0.190 0.000 1.054 370 K CA 2.327 58.342 56.287 -0.453 0.000 0.937 370 K CB -0.065 31.985 32.500 -0.751 0.000 0.719 370 K HN 0.285 nan 8.250 nan 0.000 0.454 371 D N -0.545 119.756 120.400 -0.164 0.000 2.328 371 D HA -0.041 4.599 4.640 0.000 0.000 0.226 371 D C 0.103 176.353 176.300 -0.083 0.000 1.066 371 D CA 0.271 54.212 54.000 -0.099 0.000 0.861 371 D CB -0.137 40.617 40.800 -0.077 0.000 0.912 371 D HN 0.315 nan 8.370 nan 0.000 0.521 372 H N 1.880 120.829 119.070 -0.202 0.000 2.582 372 H HA 0.007 4.563 4.556 0.000 0.000 0.345 372 H C 0.746 176.009 175.328 -0.110 0.000 1.104 372 H CA 0.029 55.945 56.048 -0.219 0.000 1.390 372 H CB 1.347 30.902 29.762 -0.345 0.000 1.461 372 H HN -0.021 nan 8.280 nan 0.000 0.551 373 D N 2.909 123.017 120.400 -0.487 0.000 2.178 373 D HA -0.036 4.604 4.640 0.000 0.000 0.202 373 D C 0.245 176.507 176.300 -0.063 0.000 0.974 373 D CA 0.577 54.433 54.000 -0.240 0.000 0.841 373 D CB 0.373 41.020 40.800 -0.255 0.000 0.953 373 D HN 0.415 nan 8.370 nan 0.000 0.478 374 A N 0.695 123.565 122.820 0.084 0.000 2.969 374 A HA 0.426 4.747 4.320 0.000 0.000 0.303 374 A C -2.359 175.427 177.584 0.337 0.000 1.198 374 A CA -0.923 51.235 52.037 0.202 0.000 0.819 374 A CB 1.356 20.425 19.000 0.116 0.000 1.385 374 A HN -0.208 nan 8.150 nan 0.000 0.479 375 P HA -0.141 nan 4.420 nan 0.000 0.225 375 P C 1.196 178.602 177.300 0.177 0.000 1.148 375 P CA 1.271 64.454 63.100 0.138 0.000 0.779 375 P CB 0.362 32.138 31.700 0.127 0.000 0.780 376 E N -0.975 119.315 120.200 0.149 0.000 2.489 376 E HA -0.050 4.300 4.350 0.000 0.000 0.193 376 E C 0.155 176.832 176.600 0.127 0.000 1.057 376 E CA 0.649 57.129 56.400 0.133 0.000 0.866 376 E CB -0.511 29.239 29.700 0.083 0.000 0.916 376 E HN 0.188 nan 8.360 nan 0.000 0.500 377 D N 0.863 121.339 120.400 0.127 0.000 2.363 377 D HA 0.270 4.910 4.640 0.000 0.000 0.214 377 D C 0.347 176.698 176.300 0.085 0.000 1.093 377 D CA -0.063 54.003 54.000 0.110 0.000 0.837 377 D CB 0.579 41.453 40.800 0.122 0.000 0.948 377 D HN 0.259 nan 8.370 nan 0.000 0.507 378 I N 0.852 121.447 120.570 0.041 0.000 2.488 378 I HA 0.191 4.361 4.170 0.000 0.000 0.299 378 I C 0.461 176.489 176.117 -0.148 0.000 0.984 378 I CA -0.678 60.544 61.300 -0.130 0.000 1.250 378 I CB 1.556 39.307 38.000 -0.415 0.000 1.389 378 I HN -0.351 nan 8.210 nan 0.000 0.488 379 E N 4.245 124.371 120.200 -0.122 0.000 2.197 379 E HA 0.315 4.666 4.350 0.000 0.000 0.281 379 E C -1.627 174.806 176.600 -0.279 0.000 0.995 379 E CA -0.413 55.968 56.400 -0.032 0.000 0.808 379 E CB 1.177 30.934 29.700 0.095 0.000 1.093 379 E HN 0.301 nan 8.360 nan 0.000 0.394 380 Y N 2.524 122.790 120.300 -0.056 0.000 2.369 380 Y HA 0.272 4.822 4.550 0.000 0.000 0.337 380 Y C -0.584 175.252 175.900 -0.107 0.000 0.961 380 Y CA -0.537 57.542 58.100 -0.035 0.000 1.186 380 Y CB 0.457 38.908 38.460 -0.014 0.000 1.139 380 Y HN 0.500 nan 8.280 nan 0.000 0.494 384 G N 5.047 113.872 108.800 0.042 0.000 2.321 384 G HA2 0.612 4.572 3.960 0.000 0.000 0.296 384 G HA3 0.612 4.572 3.960 0.000 0.000 0.296 384 G C -3.501 171.430 174.900 0.052 0.000 1.287 384 G CA -0.509 44.596 45.100 0.008 0.000 0.846 384 G HN 0.573 nan 8.290 nan 0.000 0.508 385 P HA 0.298 nan 4.420 nan 0.000 0.274 385 P C 1.276 178.606 177.300 0.049 0.000 1.246 385 P CA 0.442 63.582 63.100 0.068 0.000 0.795 385 P CB 0.785 32.522 31.700 0.061 0.000 1.006 386 G N 1.083 109.916 108.800 0.054 0.000 2.476 386 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 386 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 386 G C -1.476 173.381 174.900 -0.072 0.000 1.164 386 G CA 0.684 45.792 45.100 0.014 0.000 0.768 386 G HN 0.446 nan 8.290 nan 0.000 0.560 390 N N 1.683 120.178 118.700 -0.341 0.000 2.069 390 N HA -0.108 4.632 4.740 0.000 0.000 0.191 390 N C 1.875 177.172 175.510 -0.354 0.000 1.031 390 N CA 1.995 54.861 53.050 -0.305 0.000 0.852 390 N CB -0.555 37.797 38.487 -0.225 0.000 1.018 390 N HN 0.670 nan 8.380 nan 0.000 0.423 391 A N 0.760 123.324 122.820 -0.426 0.000 1.978 391 A HA -0.082 4.238 4.320 0.000 0.000 0.220 391 A C 2.541 179.709 177.584 -0.694 0.000 1.170 391 A CA 1.219 52.863 52.037 -0.655 0.000 0.636 391 A CB -0.706 17.752 19.000 -0.903 0.000 0.810 391 A HN 0.123 nan 8.150 nan 0.000 0.448 392 V N 0.144 119.779 119.914 -0.465 0.000 2.358 392 V HA -0.259 3.862 4.120 0.000 0.000 0.246 392 V C 2.479 178.376 176.094 -0.329 0.000 1.047 392 V CA 2.246 64.355 62.300 -0.319 0.000 1.035 392 V CB -0.588 31.099 31.823 -0.227 0.000 0.658 392 V HN 0.533 nan 8.190 nan 0.000 0.452 393 K N 0.237 120.433 120.400 -0.339 0.000 2.009 393 K HA -0.081 4.239 4.320 0.000 0.000 0.210 393 K C 1.396 177.833 176.600 -0.272 0.000 1.049 393 K CA 1.207 57.313 56.287 -0.301 0.000 0.929 393 K CB -0.743 31.587 32.500 -0.283 0.000 0.714 393 K HN 0.554 nan 8.250 nan 0.000 0.440 397 E N 1.934 122.014 120.200 -0.200 0.000 2.049 397 E HA -0.261 4.090 4.350 0.000 0.000 0.198 397 E C 1.517 178.039 176.600 -0.131 0.000 1.007 397 E CA 2.541 58.848 56.400 -0.155 0.000 0.809 397 E CB -0.184 29.424 29.700 -0.152 0.000 0.749 397 E HN 0.475 nan 8.360 nan 0.000 0.450 398 N N -0.636 117.975 118.700 -0.147 0.000 2.120 398 N HA -0.180 4.561 4.740 0.000 0.000 0.188 398 N C 1.718 177.162 175.510 -0.110 0.000 1.024 398 N CA 0.994 53.966 53.050 -0.129 0.000 0.852 398 N CB -0.158 38.233 38.487 -0.160 0.000 1.003 398 N HN 0.230 nan 8.380 nan 0.000 0.424 399 L N 0.967 122.113 121.223 -0.129 0.000 2.549 399 L HA 0.095 4.435 4.340 0.000 0.000 0.229 399 L C 1.174 178.018 176.870 -0.042 0.000 1.158 399 L CA 1.375 56.171 54.840 -0.074 0.000 0.842 399 L CB -0.828 41.187 42.059 -0.074 0.000 0.952 399 L HN 0.416 nan 8.230 nan 0.000 0.452 400 G N -1.068 107.695 108.800 -0.061 0.000 2.147 400 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 400 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 400 G C 0.255 175.134 174.900 -0.036 0.000 1.005 400 G CA 0.254 45.329 45.100 -0.042 0.000 0.713 400 G HN 0.220 nan 8.290 nan 0.000 0.515 401 V N 1.840 121.717 119.914 -0.062 0.000 2.488 401 V HA 0.402 4.522 4.120 0.000 0.000 0.277 401 V C -1.167 174.879 176.094 -0.080 0.000 1.046 401 V CA -1.220 61.046 62.300 -0.057 0.000 0.986 401 V CB 1.229 32.982 31.823 -0.117 0.000 0.989 401 V HN 0.212 nan 8.190 nan 0.000 0.475 402 P HA 0.305 nan 4.420 nan 0.000 0.275 402 P C 0.768 178.014 177.300 -0.089 0.000 1.227 402 P CA -0.470 62.596 63.100 -0.056 0.000 0.781 402 P CB 0.636 32.320 31.700 -0.027 0.000 0.906 403 R N 1.491 121.931 120.500 -0.100 0.000 2.127 403 R HA -0.109 4.231 4.340 0.000 0.000 0.238 403 R C 1.056 177.252 176.300 -0.172 0.000 1.134 403 R CA 1.123 57.145 56.100 -0.131 0.000 0.975 403 R CB -0.720 29.517 30.300 -0.106 0.000 0.865 403 R HN 0.731 nan 8.270 nan 0.000 0.447 407 F N 6.110 126.077 119.950 0.028 0.000 2.366 407 F HA 0.500 5.027 4.527 0.000 0.000 0.366 407 F C -0.518 175.528 175.800 0.411 0.000 1.096 407 F CA -0.367 57.741 58.000 0.180 0.000 1.060 407 F CB 1.346 40.381 39.000 0.059 0.000 1.282 407 F HN 0.403 nan 8.300 nan 0.000 0.450 408 F N 3.368 123.444 119.950 0.209 0.000 2.411 408 F HA 0.402 4.929 4.527 0.000 0.000 0.352 408 F C -0.297 175.403 175.800 -0.167 0.000 1.123 408 F CA -0.859 57.154 58.000 0.022 0.000 1.044 408 F CB 0.707 39.692 39.000 -0.024 0.000 1.135 408 F HN 0.280 nan 8.300 nan 0.000 0.461 409 D N 5.241 125.099 120.400 -0.904 0.000 2.347 409 D HA 0.082 4.722 4.640 0.000 0.000 0.235 409 D C -1.035 174.564 176.300 -1.168 0.000 1.149 409 D CA -0.072 53.300 54.000 -1.047 0.000 0.850 409 D CB 0.712 40.794 40.800 -1.197 0.000 1.061 409 D HN 0.436 nan 8.370 nan 0.000 0.487 410 D N 3.443 123.247 120.400 -0.994 0.000 2.313 410 D HA 0.055 4.695 4.640 0.000 0.000 0.239 410 D C 0.629 176.851 176.300 -0.129 0.000 1.142 410 D CA -0.369 53.173 54.000 -0.763 0.000 0.847 410 D CB 0.271 40.771 40.800 -0.501 0.000 1.082 410 D HN 0.423 nan 8.370 nan 0.000 0.480 411 F N 2.366 122.156 119.950 -0.267 0.000 2.802 411 F HA 0.135 4.662 4.527 0.000 0.000 0.300 411 F C 1.758 177.471 175.800 -0.144 0.000 1.168 411 F CA 0.163 58.058 58.000 -0.176 0.000 1.433 411 F CB 0.290 39.248 39.000 -0.069 0.000 1.115 411 F HN 0.590 nan 8.300 nan 0.000 0.582 412 G N 0.000 108.827 108.800 0.044 0.000 5.446 412 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 412 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 412 G CA 0.000 45.101 45.100 0.002 0.000 0.502 412 G HN 0.000 nan 8.290 nan 0.000 0.925