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 1sl6_1_D DATA FIRST_RESID 219 DATA SEQUENCE PEKSKLQEIY QELTQLKAAX XXXXXXXXXX QIYQELTDLK TAFERLcRHc DATA SEQUENCE PKDWTFFQGN cYFMSNSQRN WHDSVTAcQE VRAQLVVIKT AEEQNFLQLQ DATA SEQUENCE TSRSNRFSWM GLSDLNQEGT WQWVDGSPLS PSFQRYWNSG EPNNSGNEDC DATA SEQUENCE AEFSGSGWND NRCDVDNYWI cKKPAAcFR 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 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P C 0.000 177.284 177.300 -0.026 0.000 1.155 219 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 219 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 220 E N -0.321 119.865 120.200 -0.023 0.000 2.290 220 E HA 0.047 4.397 4.350 0.000 0.000 0.199 220 E C 1.014 177.595 176.600 -0.032 0.000 0.912 220 E CA 0.509 56.892 56.400 -0.028 0.000 0.924 220 E CB 0.258 29.946 29.700 -0.019 0.000 0.901 220 E HN 0.413 nan 8.360 nan 0.000 0.487 221 K N 1.027 121.413 120.400 -0.023 0.000 2.551 221 K HA 0.075 4.395 4.320 0.000 0.000 0.192 221 K C 1.242 177.822 176.600 -0.032 0.000 1.027 221 K CA 0.291 56.564 56.287 -0.023 0.000 1.059 221 K CB 0.161 32.654 32.500 -0.011 0.000 0.831 221 K HN -0.135 nan 8.250 nan 0.000 0.508 222 S N -0.467 115.211 115.700 -0.037 0.000 2.701 222 S HA 0.225 4.695 4.470 0.000 0.000 0.242 222 S C 0.051 174.619 174.600 -0.053 0.000 1.025 222 S CA -0.453 57.723 58.200 -0.040 0.000 1.016 222 S CB 0.318 63.500 63.200 -0.030 0.000 0.977 222 S HN 0.211 nan 8.310 nan 0.000 0.546 223 K N 0.152 120.512 120.400 -0.067 0.000 3.705 223 K HA 0.376 4.697 4.320 0.000 0.000 0.259 223 K C 1.071 177.582 176.600 -0.149 0.000 0.995 223 K CA -0.337 55.901 56.287 -0.082 0.000 1.722 223 K CB -0.562 31.901 32.500 -0.062 0.000 3.149 223 K HN 0.064 nan 8.250 nan 0.000 0.897 224 L N 2.249 123.364 121.223 -0.181 0.000 2.189 224 L HA -0.205 4.135 4.340 0.000 0.000 0.214 224 L C 2.349 178.960 176.870 -0.432 0.000 1.097 224 L CA 1.800 56.436 54.840 -0.340 0.000 0.764 224 L CB -0.497 41.392 42.059 -0.284 0.000 0.900 224 L HN 0.487 nan 8.230 nan 0.000 0.436 225 Q N -1.083 118.585 119.800 -0.221 0.000 2.230 225 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 225 Q C 2.027 177.963 176.000 -0.106 0.000 0.963 225 Q CA 1.446 57.175 55.803 -0.123 0.000 0.866 225 Q CB 0.003 28.715 28.738 -0.044 0.000 0.931 225 Q HN 0.571 nan 8.270 nan 0.000 0.452 226 E N 0.584 120.704 120.200 -0.133 0.000 2.112 226 E HA -0.092 4.259 4.350 0.000 0.000 0.190 226 E C 1.670 178.186 176.600 -0.141 0.000 0.979 226 E CA 1.000 57.339 56.400 -0.101 0.000 0.814 226 E CB -0.191 29.459 29.700 -0.085 0.000 0.762 226 E HN 0.499 nan 8.360 nan 0.000 0.460 227 I N -0.190 120.218 120.570 -0.270 0.000 2.163 227 I HA -0.330 3.841 4.170 0.000 0.000 0.243 227 I C 1.963 177.945 176.117 -0.226 0.000 1.085 227 I CA 1.455 62.525 61.300 -0.383 0.000 1.347 227 I CB -0.439 37.107 38.000 -0.756 0.000 1.044 227 I HN 0.217 nan 8.210 nan 0.000 0.408 228 Y N 0.126 120.294 120.300 -0.220 0.000 2.200 228 Y HA -0.316 4.234 4.550 0.000 0.000 0.290 228 Y C 2.867 178.708 175.900 -0.098 0.000 1.137 228 Y CA 0.584 58.595 58.100 -0.147 0.000 1.163 228 Y CB -0.214 38.184 38.460 -0.103 0.000 0.988 228 Y HN 0.168 nan 8.280 nan 0.000 0.518 229 Q N 0.863 120.710 119.800 0.078 0.000 2.112 229 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 229 Q C 1.845 177.851 176.000 0.010 0.000 0.987 229 Q CA 1.764 57.586 55.803 0.032 0.000 0.858 229 Q CB -0.128 28.614 28.738 0.007 0.000 0.905 229 Q HN 0.303 nan 8.270 nan 0.000 0.420 230 E N -0.200 119.994 120.200 -0.009 0.000 2.047 230 E HA -0.112 4.238 4.350 0.000 0.000 0.191 230 E C 2.099 178.698 176.600 -0.002 0.000 0.987 230 E CA 0.811 57.204 56.400 -0.011 0.000 0.799 230 E CB -0.341 29.345 29.700 -0.025 0.000 0.752 230 E HN 0.414 nan 8.360 nan 0.000 0.449 231 L N 0.877 122.105 121.223 0.008 0.000 2.081 231 L HA -0.220 4.120 4.340 0.000 0.000 0.212 231 L C 2.457 179.317 176.870 -0.017 0.000 1.080 231 L CA 1.529 56.376 54.840 0.013 0.000 0.754 231 L CB -0.711 41.375 42.059 0.046 0.000 0.893 231 L HN 0.164 nan 8.230 nan 0.000 0.433 232 T N -1.059 113.489 114.554 -0.009 0.000 2.708 232 T HA -0.234 4.116 4.350 0.000 0.000 0.266 232 T C 1.864 176.550 174.700 -0.023 0.000 1.037 232 T CA 1.312 63.399 62.100 -0.021 0.000 1.146 232 T CB -0.184 68.681 68.868 -0.006 0.000 0.865 232 T HN 0.413 nan 8.240 nan 0.000 0.435 233 Q N 0.310 120.103 119.800 -0.012 0.000 2.124 233 Q HA 0.040 4.380 4.340 0.000 0.000 0.202 233 Q C 2.406 178.395 176.000 -0.018 0.000 0.977 233 Q CA 0.889 56.686 55.803 -0.010 0.000 0.850 233 Q CB -0.336 28.399 28.738 -0.004 0.000 0.901 233 Q HN 0.440 nan 8.270 nan 0.000 0.429 234 L N 0.967 122.176 121.223 -0.023 0.000 2.093 234 L HA -0.211 4.130 4.340 0.000 0.000 0.208 234 L C 2.500 179.332 176.870 -0.063 0.000 1.085 234 L CA 1.250 56.072 54.840 -0.030 0.000 0.755 234 L CB -0.189 41.857 42.059 -0.022 0.000 0.904 234 L HN 0.178 nan 8.230 nan 0.000 0.435 235 K N 0.460 120.803 120.400 -0.095 0.000 1.971 235 K HA -0.210 4.110 4.320 0.000 0.000 0.221 235 K C 1.408 177.947 176.600 -0.102 0.000 1.050 235 K CA 1.697 57.880 56.287 -0.173 0.000 0.967 235 K CB -0.347 32.053 32.500 -0.166 0.000 0.733 235 K HN 0.346 nan 8.250 nan 0.000 0.445 236 A N 0.623 123.417 122.820 -0.043 0.000 2.150 236 A HA 0.293 4.613 4.320 0.000 0.000 0.220 236 A C 0.075 177.663 177.584 0.006 0.000 1.356 236 A CA 0.798 52.835 52.037 -0.000 0.000 1.145 236 A CB -0.907 18.098 19.000 0.008 0.000 0.826 236 A HN 0.461 nan 8.150 nan 0.000 0.524 250 I N 1.333 121.997 120.570 0.156 0.000 2.194 250 I HA -0.282 3.889 4.170 0.000 0.000 0.246 250 I C 1.617 177.829 176.117 0.159 0.000 1.093 250 I CA 1.765 63.152 61.300 0.144 0.000 1.355 250 I CB -0.389 37.699 38.000 0.146 0.000 1.046 250 I HN 0.257 nan 8.210 nan 0.000 0.413 251 Y N 0.762 121.069 120.300 0.012 0.000 2.256 251 Y HA -0.302 4.248 4.550 0.000 0.000 0.288 251 Y C 2.708 178.615 175.900 0.011 0.000 1.155 251 Y CA 1.549 59.656 58.100 0.012 0.000 1.203 251 Y CB -0.738 37.727 38.460 0.008 0.000 0.980 251 Y HN 0.230 nan 8.280 nan 0.000 0.530 252 Q N 0.554 120.455 119.800 0.168 0.000 1.990 252 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 252 Q C 1.852 177.887 176.000 0.058 0.000 0.980 252 Q CA 1.761 57.619 55.803 0.092 0.000 0.832 252 Q CB -0.250 28.527 28.738 0.066 0.000 0.897 252 Q HN 0.227 nan 8.270 nan 0.000 0.427 253 E N -0.219 120.011 120.200 0.050 0.000 2.472 253 E HA -0.109 4.241 4.350 0.000 0.000 0.200 253 E C 1.548 178.162 176.600 0.023 0.000 1.046 253 E CA 0.307 56.724 56.400 0.029 0.000 0.871 253 E CB -0.005 29.710 29.700 0.025 0.000 0.806 253 E HN 0.262 nan 8.360 nan 0.000 0.533 254 L N -0.175 121.061 121.223 0.022 0.000 2.354 254 L HA 0.034 4.374 4.340 0.000 0.000 0.212 254 L C 1.963 178.846 176.870 0.021 0.000 1.091 254 L CA 1.199 56.041 54.840 0.002 0.000 0.828 254 L CB -0.010 42.005 42.059 -0.073 0.000 0.973 254 L HN -0.078 nan 8.230 nan 0.000 0.461 255 T N -1.139 113.433 114.554 0.030 0.000 2.978 255 T HA -0.072 4.278 4.350 0.000 0.000 0.262 255 T C 1.180 175.899 174.700 0.031 0.000 1.063 255 T CA 1.228 63.348 62.100 0.033 0.000 1.140 255 T CB -0.083 68.810 68.868 0.042 0.000 0.886 255 T HN 0.252 nan 8.240 nan 0.000 0.470 256 D N 0.813 121.227 120.400 0.023 0.000 2.224 256 D HA 0.015 4.655 4.640 0.000 0.000 0.205 256 D C 1.751 178.049 176.300 -0.004 0.000 0.965 256 D CA 0.274 54.279 54.000 0.007 0.000 0.852 256 D CB -0.100 40.700 40.800 0.000 0.000 0.947 256 D HN 0.158 nan 8.370 nan 0.000 0.494 257 L N 0.756 121.989 121.223 0.016 0.000 2.084 257 L HA 0.036 4.376 4.340 0.000 0.000 0.202 257 L C 1.895 178.836 176.870 0.119 0.000 1.074 257 L CA 1.615 56.461 54.840 0.010 0.000 0.757 257 L CB -0.433 41.664 42.059 0.064 0.000 0.918 257 L HN -0.207 nan 8.230 nan 0.000 0.444 258 K N -1.268 119.247 120.400 0.192 0.000 2.160 258 K HA -0.181 4.139 4.320 0.000 0.000 0.206 258 K C 1.695 178.423 176.600 0.213 0.000 1.047 258 K CA 1.925 58.374 56.287 0.270 0.000 0.930 258 K CB -0.103 32.461 32.500 0.107 0.000 0.720 258 K HN 0.432 nan 8.250 nan 0.000 0.450 259 T N 0.439 115.053 114.554 0.100 0.000 2.812 259 T HA -0.051 4.299 4.350 0.000 0.000 0.264 259 T C 1.872 176.597 174.700 0.043 0.000 1.042 259 T CA 1.129 63.265 62.100 0.060 0.000 1.140 259 T CB -0.246 68.635 68.868 0.021 0.000 0.870 259 T HN 0.398 nan 8.240 nan 0.000 0.445 260 A N 0.875 123.682 122.820 -0.022 0.000 1.908 260 A HA -0.036 4.285 4.320 0.000 0.000 0.218 260 A C 2.018 179.543 177.584 -0.098 0.000 1.181 260 A CA 1.369 53.339 52.037 -0.113 0.000 0.627 260 A CB -1.099 17.761 19.000 -0.232 0.000 0.818 260 A HN 0.502 nan 8.150 nan 0.000 0.445 261 F N 0.084 120.051 119.950 0.029 0.000 2.102 261 F HA -0.174 4.353 4.527 0.000 0.000 0.298 261 F C 2.503 178.326 175.800 0.038 0.000 1.105 261 F CA 1.731 59.749 58.000 0.030 0.000 1.239 261 F CB -0.225 38.834 39.000 0.097 0.000 0.991 261 F HN 0.285 nan 8.300 nan 0.000 0.474 262 E N -0.238 120.135 120.200 0.288 0.000 2.333 262 E HA -0.169 4.181 4.350 0.000 0.000 0.198 262 E C 2.019 178.667 176.600 0.080 0.000 1.007 262 E CA 0.623 57.143 56.400 0.200 0.000 0.845 262 E CB -0.121 29.684 29.700 0.174 0.000 0.766 262 E HN 0.461 nan 8.360 nan 0.000 0.507 263 R N -0.130 120.388 120.500 0.030 0.000 2.210 263 R HA 0.023 4.363 4.340 0.000 0.000 0.203 263 R C 2.119 178.372 176.300 -0.078 0.000 1.010 263 R CA 0.287 56.364 56.100 -0.038 0.000 1.008 263 R CB 0.032 30.307 30.300 -0.042 0.000 0.923 263 R HN 0.097 nan 8.270 nan 0.000 0.469 264 L N 0.137 121.328 121.223 -0.054 0.000 2.145 264 L HA 0.102 4.442 4.340 0.000 0.000 0.201 264 L C 0.528 177.356 176.870 -0.070 0.000 1.075 264 L CA 1.222 56.013 54.840 -0.081 0.000 0.773 264 L CB 0.253 42.246 42.059 -0.109 0.000 0.936 264 L HN 0.006 nan 8.230 nan 0.000 0.451 265 c N 3.991 122.573 118.600 -0.030 0.000 2.400 265 c HA 0.396 4.966 4.570 0.000 0.000 0.457 265 c C 0.919 174.995 174.090 -0.023 0.000 1.020 265 c CA -0.544 55.777 56.329 -0.014 0.000 1.258 265 c CB -2.206 40.304 42.510 0.000 0.000 1.532 265 c HN 0.501 nan 8.230 nan 0.000 0.537 266 R N -0.297 120.102 120.500 -0.168 0.000 2.617 266 R HA 0.182 4.523 4.340 0.000 0.000 0.432 266 R C -1.132 174.888 176.300 -0.468 0.000 1.018 266 R CA -0.344 55.465 56.100 -0.484 0.000 1.077 266 R CB -0.804 28.783 30.300 -1.188 0.000 1.394 266 R HN 0.588 nan 8.270 nan 0.000 0.608 267 H N 0.222 119.195 119.070 -0.161 0.000 2.562 267 H HA 0.398 4.954 4.556 0.000 0.000 0.314 267 H C -0.339 174.970 175.328 -0.031 0.000 1.079 267 H CA 0.239 56.228 56.048 -0.099 0.000 1.349 267 H CB 1.218 30.928 29.762 -0.087 0.000 1.432 267 H HN 0.255 nan 8.280 nan 0.000 0.479 268 c N 5.166 123.817 118.600 0.084 0.000 2.493 268 c HA 0.412 4.982 4.570 0.000 0.000 0.326 268 c C -1.773 172.299 174.090 -0.030 0.000 1.200 268 c CA -1.483 54.878 56.329 0.055 0.000 1.739 268 c CB 1.447 44.095 42.510 0.230 0.000 2.300 268 c HN 0.726 nan 8.230 nan 0.000 0.500 269 P HA 0.119 nan 4.420 nan 0.000 0.271 269 P C -0.648 176.672 177.300 0.033 0.000 1.238 269 P CA -0.262 62.679 63.100 -0.265 0.000 0.794 269 P CB 0.455 31.721 31.700 -0.723 0.000 0.959 270 K N 1.317 121.786 120.400 0.116 0.000 2.382 270 K HA -0.017 4.303 4.320 0.000 0.000 0.275 270 K C 0.141 176.975 176.600 0.390 0.000 1.009 270 K CA 0.376 56.788 56.287 0.209 0.000 0.970 270 K CB -0.105 32.485 32.500 0.149 0.000 0.934 270 K HN 0.478 nan 8.250 nan 0.000 0.479 271 D N 0.963 121.570 120.400 0.344 0.000 2.748 271 D HA -0.183 4.458 4.640 0.000 0.000 0.189 271 D C -0.683 175.878 176.300 0.434 0.000 0.982 271 D CA 1.204 55.414 54.000 0.351 0.000 1.017 271 D CB -0.988 40.035 40.800 0.370 0.000 1.076 271 D HN 0.408 nan 8.370 nan 0.000 0.446 272 W N 1.120 122.557 121.300 0.228 0.000 2.298 272 W HA 0.539 5.199 4.660 0.000 0.000 0.358 272 W C 0.793 177.446 176.519 0.223 0.000 1.241 272 W CA 0.082 57.583 57.345 0.260 0.000 1.385 272 W CB 0.550 30.166 29.460 0.260 0.000 1.225 272 W HN -0.359 nan 8.180 nan 0.000 0.654 273 T N 2.058 116.922 114.554 0.516 0.000 2.841 273 T HA 0.370 4.720 4.350 0.000 0.000 0.283 273 T C -1.373 173.640 174.700 0.522 0.000 1.000 273 T CA -0.507 61.855 62.100 0.437 0.000 0.977 273 T CB 0.895 69.980 68.868 0.363 0.000 0.979 273 T HN 0.126 nan 8.240 nan 0.000 0.446 274 F N 3.919 124.041 119.950 0.287 0.000 2.394 274 F HA 0.712 5.239 4.527 0.000 0.000 0.340 274 F C -1.034 174.892 175.800 0.211 0.000 1.105 274 F CA -1.409 56.730 58.000 0.231 0.000 1.124 274 F CB 0.528 39.590 39.000 0.104 0.000 1.145 274 F HN 0.540 nan 8.300 nan 0.000 0.505 275 F N 5.735 125.123 119.950 -0.936 0.000 2.749 275 F HA 0.240 4.768 4.527 0.000 0.000 0.339 275 F C -0.499 174.797 175.800 -0.840 0.000 1.211 275 F CA -0.659 56.798 58.000 -0.905 0.000 1.099 275 F CB 0.956 39.235 39.000 -1.202 0.000 1.359 275 F HN 0.657 nan 8.300 nan 0.000 0.549 276 Q N 4.692 123.648 119.800 -1.406 0.000 2.439 276 Q HA -0.199 4.141 4.340 0.000 0.000 0.325 276 Q C 1.075 176.792 176.000 -0.472 0.000 1.372 276 Q CA 1.348 56.626 55.803 -0.875 0.000 0.909 276 Q CB -1.322 26.847 28.738 -0.950 0.000 1.167 276 Q HN 1.627 nan 8.270 nan 0.000 0.418 277 G N -0.684 107.832 108.800 -0.473 0.000 2.148 277 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 277 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 277 G C -0.120 174.787 174.900 0.012 0.000 0.981 277 G CA 0.275 45.390 45.100 0.025 0.000 0.670 277 G HN 0.456 nan 8.290 nan 0.000 0.528 278 N N -1.133 117.462 118.700 -0.174 0.000 2.357 278 N HA 0.591 5.331 4.740 0.000 0.000 0.284 278 N C -0.746 174.752 175.510 -0.019 0.000 1.236 278 N CA -0.037 52.970 53.050 -0.073 0.000 0.774 278 N CB 1.899 40.308 38.487 -0.131 0.000 1.534 278 N HN 0.132 nan 8.380 nan 0.000 0.478 279 c N 1.360 119.959 118.600 -0.000 0.000 2.411 279 c HA 0.593 5.163 4.570 0.000 0.000 0.330 279 c C -0.853 173.366 174.090 0.215 0.000 1.224 279 c CA -0.623 55.879 56.329 0.287 0.000 1.770 279 c CB -0.724 41.987 42.510 0.335 0.000 2.297 279 c HN 0.576 nan 8.230 nan 0.000 0.507 280 Y N 1.328 121.944 120.300 0.527 0.000 2.338 280 Y HA 0.513 5.063 4.550 0.000 0.000 0.333 280 Y C -0.326 175.558 175.900 -0.027 0.000 0.968 280 Y CA -0.705 57.558 58.100 0.272 0.000 1.123 280 Y CB 1.084 39.675 38.460 0.219 0.000 1.165 280 Y HN 0.666 nan 8.280 nan 0.000 0.452 281 F N 4.669 124.260 119.950 -0.598 0.000 2.415 281 F HA 0.675 5.202 4.527 0.000 0.000 0.348 281 F C -1.026 174.456 175.800 -0.530 0.000 1.119 281 F CA -1.221 56.179 58.000 -1.000 0.000 1.069 281 F CB 0.822 38.709 39.000 -1.855 0.000 1.124 281 F HN 0.428 nan 8.300 nan 0.000 0.472 282 M N 5.982 124.866 119.600 -1.195 0.000 2.044 282 M HA 0.268 4.748 4.480 0.000 0.000 0.333 282 M C -0.068 175.390 176.300 -1.403 0.000 1.004 282 M CA -0.294 54.417 55.300 -0.983 0.000 0.954 282 M CB 1.379 33.605 32.600 -0.624 0.000 1.468 282 M HN 0.642 nan 8.290 nan 0.000 0.414 283 S N 1.768 116.666 115.700 -1.338 0.000 2.576 283 S HA 0.194 4.664 4.470 0.000 0.000 0.272 283 S C 0.548 174.842 174.600 -0.511 0.000 1.352 283 S CA -0.236 57.305 58.200 -1.097 0.000 1.021 283 S CB 0.375 62.510 63.200 -1.776 0.000 0.887 283 S HN 0.777 nan 8.310 nan 0.000 0.542 284 N N -0.396 118.153 118.700 -0.253 0.000 2.234 284 N HA 0.198 4.938 4.740 0.000 0.000 0.227 284 N C -0.425 175.178 175.510 0.155 0.000 1.151 284 N CA -0.185 52.854 53.050 -0.018 0.000 0.865 284 N CB 0.350 38.802 38.487 -0.059 0.000 1.066 284 N HN 0.694 nan 8.380 nan 0.000 0.515 285 S N -1.506 114.224 115.700 0.050 0.000 2.651 285 S HA 0.550 5.020 4.470 0.000 0.000 0.279 285 S C -1.065 173.471 174.600 -0.108 0.000 1.148 285 S CA -0.932 57.263 58.200 -0.008 0.000 0.837 285 S CB 1.875 65.137 63.200 0.103 0.000 1.138 285 S HN 0.102 nan 8.310 nan 0.000 0.478 286 Q N 0.076 119.801 119.800 -0.125 0.000 2.248 286 Q HA 0.738 5.078 4.340 0.000 0.000 0.263 286 Q C -0.526 175.624 176.000 0.250 0.000 1.007 286 Q CA -0.833 54.962 55.803 -0.012 0.000 0.877 286 Q CB 1.718 30.295 28.738 -0.268 0.000 1.315 286 Q HN 0.586 nan 8.270 nan 0.000 0.454 287 R N 0.344 121.042 120.500 0.331 0.000 2.781 287 R HA 0.309 4.649 4.340 0.000 0.000 0.269 287 R C -0.997 175.523 176.300 0.367 0.000 1.025 287 R CA -1.008 55.215 56.100 0.206 0.000 0.914 287 R CB 1.192 31.445 30.300 -0.080 0.000 1.236 287 R HN 0.783 nan 8.270 nan 0.000 0.465 288 N N -0.922 117.937 118.700 0.265 0.000 2.379 288 N HA -0.002 4.738 4.740 0.000 0.000 0.260 288 N C 0.506 176.107 175.510 0.150 0.000 1.254 288 N CA -0.563 52.717 53.050 0.384 0.000 0.958 288 N CB 0.395 39.023 38.487 0.234 0.000 1.208 288 N HN 0.633 nan 8.380 nan 0.000 0.532 289 W N -0.149 120.878 121.300 -0.455 0.000 2.333 289 W HA -0.179 4.481 4.660 0.000 0.000 0.316 289 W C 1.923 178.103 176.519 -0.565 0.000 1.215 289 W CA 1.960 58.661 57.345 -1.073 0.000 1.278 289 W CB -0.600 28.058 29.460 -1.336 0.000 1.154 289 W HN 0.714 nan 8.180 nan 0.000 0.486 290 H N -0.582 118.419 119.070 -0.115 0.000 2.387 290 H HA -0.164 4.392 4.556 0.000 0.000 0.299 290 H C 1.745 176.893 175.328 -0.300 0.000 1.099 290 H CA 2.187 58.125 56.048 -0.183 0.000 1.315 290 H CB -0.465 29.289 29.762 -0.015 0.000 1.380 290 H HN 0.044 nan 8.280 nan 0.000 0.513 291 D N -0.678 119.637 120.400 -0.142 0.000 2.269 291 D HA -0.057 4.583 4.640 0.000 0.000 0.208 291 D C 1.999 178.037 176.300 -0.438 0.000 0.963 291 D CA 0.745 54.612 54.000 -0.222 0.000 0.864 291 D CB -0.086 40.623 40.800 -0.152 0.000 0.936 291 D HN 0.246 nan 8.370 nan 0.000 0.505 292 S N -0.234 115.136 115.700 -0.551 0.000 2.387 292 S HA -0.053 4.417 4.470 0.000 0.000 0.226 292 S C 2.286 176.494 174.600 -0.654 0.000 1.026 292 S CA 0.198 57.930 58.200 -0.780 0.000 0.972 292 S CB 0.064 62.968 63.200 -0.493 0.000 0.814 292 S HN 0.078 nan 8.310 nan 0.000 0.477 293 V N 1.903 121.401 119.914 -0.693 0.000 2.295 293 V HA -0.193 3.927 4.120 0.000 0.000 0.246 293 V C 2.507 178.395 176.094 -0.343 0.000 1.049 293 V CA 2.133 64.084 62.300 -0.582 0.000 1.024 293 V CB -1.217 30.169 31.823 -0.729 0.000 0.648 293 V HN 0.502 nan 8.190 nan 0.000 0.447 294 T N 0.182 114.551 114.554 -0.310 0.000 2.777 294 T HA -0.107 4.244 4.350 0.000 0.000 0.266 294 T C 2.073 176.656 174.700 -0.194 0.000 1.040 294 T CA 1.438 63.417 62.100 -0.201 0.000 1.141 294 T CB -0.420 68.352 68.868 -0.160 0.000 0.868 294 T HN 0.564 nan 8.240 nan 0.000 0.444 295 A N 0.770 123.407 122.820 -0.306 0.000 1.908 295 A HA -0.164 4.156 4.320 0.000 0.000 0.218 295 A C 2.674 180.208 177.584 -0.084 0.000 1.181 295 A CA 1.695 53.577 52.037 -0.258 0.000 0.627 295 A CB -1.351 17.290 19.000 -0.600 0.000 0.818 295 A HN 0.641 nan 8.150 nan 0.000 0.445 296 c N -0.949 117.600 118.600 -0.084 0.000 2.435 296 c HA -0.088 4.482 4.570 0.000 0.000 0.279 296 c C 2.841 176.963 174.090 0.053 0.000 1.321 296 c CA 1.065 57.434 56.329 0.067 0.000 1.752 296 c CB -1.430 41.128 42.510 0.079 0.000 1.959 296 c HN 0.678 nan 8.230 nan 0.000 0.500 297 Q N 0.566 120.357 119.800 -0.015 0.000 2.167 297 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 297 Q C 1.919 177.921 176.000 0.004 0.000 0.970 297 Q CA 1.166 56.964 55.803 -0.008 0.000 0.855 297 Q CB -0.181 28.535 28.738 -0.037 0.000 0.911 297 Q HN 0.717 nan 8.270 nan 0.000 0.438 298 E N 0.314 120.513 120.200 -0.002 0.000 2.338 298 E HA -0.104 4.246 4.350 0.000 0.000 0.197 298 E C 1.174 177.790 176.600 0.027 0.000 1.007 298 E CA 1.153 57.556 56.400 0.004 0.000 0.849 298 E CB 0.223 29.920 29.700 -0.005 0.000 0.774 298 E HN 0.256 nan 8.360 nan 0.000 0.506 299 V N -1.839 118.114 119.914 0.063 0.000 2.982 299 V HA 0.301 4.421 4.120 0.000 0.000 0.368 299 V C -0.025 176.116 176.094 0.079 0.000 1.350 299 V CA -0.739 61.615 62.300 0.090 0.000 1.251 299 V CB 0.014 31.952 31.823 0.193 0.000 1.284 299 V HN 0.091 nan 8.190 nan 0.000 0.533 300 R N -0.828 119.699 120.500 0.046 0.000 3.758 300 R HA -0.174 4.166 4.340 0.000 0.000 0.299 300 R C 0.314 176.649 176.300 0.058 0.000 1.182 300 R CA 1.145 57.260 56.100 0.025 0.000 0.809 300 R CB -2.418 27.872 30.300 -0.017 0.000 1.249 300 R HN 1.131 nan 8.270 nan 0.000 0.497 301 A N -0.030 122.863 122.820 0.122 0.000 2.578 301 A HA 0.791 5.111 4.320 0.000 0.000 0.255 301 A C -0.559 177.089 177.584 0.108 0.000 1.251 301 A CA -0.269 51.868 52.037 0.167 0.000 0.882 301 A CB 1.507 20.731 19.000 0.374 0.000 1.416 301 A HN 0.176 nan 8.150 nan 0.000 0.462 302 Q N -0.059 119.811 119.800 0.116 0.000 2.309 302 Q HA 0.466 4.806 4.340 0.000 0.000 0.273 302 Q C -1.663 174.394 176.000 0.096 0.000 1.040 302 Q CA -0.609 55.237 55.803 0.071 0.000 0.834 302 Q CB 1.615 30.385 28.738 0.054 0.000 1.345 302 Q HN 0.765 nan 8.270 nan 0.000 0.414 303 L N 3.823 125.076 121.223 0.050 0.000 2.667 303 L HA 0.004 4.344 4.340 0.000 0.000 0.278 303 L C 0.336 177.308 176.870 0.171 0.000 1.217 303 L CA 0.244 55.141 54.840 0.094 0.000 0.935 303 L CB 0.656 42.671 42.059 -0.074 0.000 1.193 303 L HN 0.633 nan 8.230 nan 0.000 0.493 304 V N 7.020 127.076 119.914 0.237 0.000 2.703 304 V HA -0.121 3.999 4.120 0.000 0.000 0.300 304 V C 0.143 176.364 176.094 0.211 0.000 1.063 304 V CA 0.289 62.734 62.300 0.242 0.000 1.240 304 V CB 0.706 32.733 31.823 0.339 0.000 0.845 304 V HN 0.423 nan 8.190 nan 0.000 0.476 305 V N 9.117 129.048 119.914 0.028 0.000 2.347 305 V HA 0.415 4.535 4.120 0.000 0.000 0.280 305 V C 0.281 176.014 176.094 -0.600 0.000 1.021 305 V CA -0.465 61.633 62.300 -0.336 0.000 0.847 305 V CB 1.479 33.164 31.823 -0.231 0.000 0.990 305 V HN 0.726 nan 8.190 nan 0.000 0.444 306 I N 5.921 125.798 120.570 -1.154 0.000 2.371 306 I HA 0.344 4.514 4.170 0.000 0.000 0.290 306 I C 1.002 176.768 176.117 -0.586 0.000 1.028 306 I CA -0.248 60.713 61.300 -0.565 0.000 1.345 306 I CB 1.040 38.938 38.000 -0.169 0.000 1.407 306 I HN 0.536 nan 8.210 nan 0.000 0.501 307 K N 3.353 123.673 120.400 -0.133 0.000 2.399 307 K HA 0.181 4.502 4.320 0.000 0.000 0.196 307 K C 0.473 177.249 176.600 0.293 0.000 1.103 307 K CA 0.459 56.759 56.287 0.021 0.000 0.986 307 K CB 0.709 33.206 32.500 -0.006 0.000 0.952 307 K HN 0.802 nan 8.250 nan 0.000 0.541 308 T N -3.882 110.863 114.554 0.318 0.000 2.883 308 T HA 0.606 4.956 4.350 0.000 0.000 0.301 308 T C 1.009 175.869 174.700 0.267 0.000 1.158 308 T CA -0.290 61.979 62.100 0.281 0.000 1.007 308 T CB 2.075 71.050 68.868 0.178 0.000 1.186 308 T HN -0.095 nan 8.240 nan 0.000 0.499 309 A N 0.693 123.607 122.820 0.156 0.000 1.908 309 A HA -0.051 4.269 4.320 0.000 0.000 0.218 309 A C 2.062 179.730 177.584 0.139 0.000 1.181 309 A CA 1.866 53.984 52.037 0.135 0.000 0.627 309 A CB -1.081 17.977 19.000 0.096 0.000 0.818 309 A HN 0.966 nan 8.150 nan 0.000 0.445 310 E N -0.884 119.410 120.200 0.157 0.000 2.110 310 E HA -0.211 4.139 4.350 0.000 0.000 0.193 310 E C 2.061 178.802 176.600 0.235 0.000 0.988 310 E CA 1.190 57.709 56.400 0.198 0.000 0.804 310 E CB -0.084 29.749 29.700 0.221 0.000 0.745 310 E HN 0.824 nan 8.360 nan 0.000 0.458 311 E N 0.660 121.014 120.200 0.256 0.000 2.072 311 E HA -0.256 4.095 4.350 0.000 0.000 0.190 311 E C 2.147 178.810 176.600 0.104 0.000 0.982 311 E CA 1.088 57.618 56.400 0.217 0.000 0.803 311 E CB 0.112 29.980 29.700 0.280 0.000 0.755 311 E HN 0.031 nan 8.360 nan 0.000 0.453 312 Q N 1.210 121.092 119.800 0.137 0.000 2.050 312 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 312 Q C 1.643 177.638 176.000 -0.008 0.000 0.980 312 Q CA 2.190 58.046 55.803 0.089 0.000 0.840 312 Q CB -0.346 28.332 28.738 -0.101 0.000 0.898 312 Q HN 0.246 nan 8.270 nan 0.000 0.424 313 N N -0.247 118.449 118.700 -0.007 0.000 2.166 313 N HA -0.141 4.599 4.740 0.000 0.000 0.186 313 N C 1.576 177.021 175.510 -0.108 0.000 1.019 313 N CA 1.394 54.430 53.050 -0.022 0.000 0.856 313 N CB -0.589 37.919 38.487 0.035 0.000 0.993 313 N HN 0.412 nan 8.380 nan 0.000 0.426 314 F N 1.855 121.603 119.950 -0.336 0.000 2.075 314 F HA -0.096 4.431 4.527 0.000 0.000 0.297 314 F C 2.140 177.608 175.800 -0.555 0.000 1.113 314 F CA 1.137 58.778 58.000 -0.598 0.000 1.218 314 F CB -0.311 37.899 39.000 -1.316 0.000 0.984 314 F HN -0.102 nan 8.300 nan 0.000 0.472 315 L N 0.126 120.894 121.223 -0.759 0.000 2.012 315 L HA -0.249 4.091 4.340 0.000 0.000 0.210 315 L C 2.575 178.941 176.870 -0.840 0.000 1.073 315 L CA 1.714 56.004 54.840 -0.915 0.000 0.748 315 L CB -0.893 40.807 42.059 -0.599 0.000 0.891 315 L HN 0.252 nan 8.230 nan 0.000 0.431 316 Q N 0.070 119.604 119.800 -0.444 0.000 2.181 316 Q HA -0.228 4.112 4.340 0.000 0.000 0.205 316 Q C 2.009 177.830 176.000 -0.297 0.000 0.980 316 Q CA 1.524 57.187 55.803 -0.232 0.000 0.862 316 Q CB -0.221 28.533 28.738 0.027 0.000 0.905 316 Q HN 0.372 nan 8.270 nan 0.000 0.429 317 L N -0.410 120.595 121.223 -0.363 0.000 2.109 317 L HA -0.138 4.202 4.340 0.000 0.000 0.207 317 L C 1.987 178.610 176.870 -0.413 0.000 1.086 317 L CA 1.518 56.164 54.840 -0.323 0.000 0.760 317 L CB -0.347 41.541 42.059 -0.286 0.000 0.910 317 L HN 0.181 nan 8.230 nan 0.000 0.437 318 Q N -0.469 118.959 119.800 -0.621 0.000 2.020 318 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 318 Q C 2.269 177.970 176.000 -0.499 0.000 0.982 318 Q CA 2.388 57.825 55.803 -0.611 0.000 0.838 318 Q CB -1.149 27.091 28.738 -0.832 0.000 0.899 318 Q HN 0.716 nan 8.270 nan 0.000 0.423 319 T N -1.689 112.539 114.554 -0.544 0.000 2.833 319 T HA -0.085 4.265 4.350 0.000 0.000 0.269 319 T C 2.112 176.608 174.700 -0.340 0.000 1.054 319 T CA 1.611 63.446 62.100 -0.442 0.000 1.135 319 T CB -0.286 68.323 68.868 -0.432 0.000 0.869 319 T HN 0.137 nan 8.240 nan 0.000 0.466 320 S N 1.024 116.548 115.700 -0.293 0.000 2.383 320 S HA -0.054 4.416 4.470 0.000 0.000 0.227 320 S C 2.292 176.760 174.600 -0.220 0.000 1.026 320 S CA 1.027 59.094 58.200 -0.221 0.000 0.981 320 S CB -0.450 62.649 63.200 -0.168 0.000 0.818 320 S HN 0.631 nan 8.310 nan 0.000 0.472 321 R N 0.455 120.810 120.500 -0.241 0.000 2.153 321 R HA 0.011 4.351 4.340 0.000 0.000 0.218 321 R C 2.004 178.169 176.300 -0.225 0.000 1.072 321 R CA 1.603 57.577 56.100 -0.209 0.000 0.990 321 R CB -0.223 29.953 30.300 -0.206 0.000 0.889 321 R HN 0.562 nan 8.270 nan 0.000 0.452 322 S N -0.857 114.673 115.700 -0.283 0.000 2.517 322 S HA 0.099 4.569 4.470 0.000 0.000 0.214 322 S C 0.193 174.597 174.600 -0.327 0.000 0.991 322 S CA 0.187 58.202 58.200 -0.309 0.000 0.906 322 S CB -0.172 62.797 63.200 -0.384 0.000 0.789 322 S HN 0.538 nan 8.310 nan 0.000 0.513 323 N N 0.939 119.446 118.700 -0.322 0.000 2.754 323 N HA -0.140 4.600 4.740 0.000 0.000 0.248 323 N C -0.901 174.344 175.510 -0.441 0.000 1.093 323 N CA 0.239 53.081 53.050 -0.348 0.000 0.699 323 N CB -1.023 37.311 38.487 -0.255 0.000 1.016 323 N HN 0.490 nan 8.380 nan 0.000 0.552 324 R N 0.651 120.866 120.500 -0.476 0.000 2.288 324 R HA 0.290 4.630 4.340 0.000 0.000 0.326 324 R C -0.652 175.509 176.300 -0.233 0.000 0.959 324 R CA -0.573 55.239 56.100 -0.480 0.000 0.834 324 R CB 0.612 30.448 30.300 -0.773 0.000 1.157 324 R HN 0.072 nan 8.270 nan 0.000 0.470 325 F N 1.714 121.689 119.950 0.041 0.000 2.533 325 F HA 0.032 4.560 4.527 0.000 0.000 0.378 325 F C 0.592 176.416 175.800 0.041 0.000 1.070 325 F CA 0.630 58.648 58.000 0.029 0.000 1.172 325 F CB 0.712 39.696 39.000 -0.028 0.000 1.085 325 F HN 0.330 nan 8.300 nan 0.000 0.552 326 S N 3.018 118.867 115.700 0.248 0.000 2.526 326 S HA 0.382 4.853 4.470 0.000 0.000 0.293 326 S C -1.018 173.811 174.600 0.381 0.000 1.092 326 S CA -0.994 57.368 58.200 0.270 0.000 0.980 326 S CB 0.953 64.301 63.200 0.247 0.000 1.048 326 S HN 0.531 nan 8.310 nan 0.000 0.483 327 W N 3.503 125.044 121.300 0.401 0.000 2.202 327 W HA 0.511 5.171 4.660 0.000 0.000 0.332 327 W C 0.526 177.245 176.519 0.333 0.000 1.263 327 W CA -0.879 56.684 57.345 0.364 0.000 1.223 327 W CB 0.565 30.249 29.460 0.373 0.000 1.128 327 W HN 0.539 nan 8.180 nan 0.000 0.573 328 M N 1.046 120.971 119.600 0.542 0.000 2.690 328 M HA 0.700 5.180 4.480 0.000 0.000 0.302 328 M C 0.409 176.965 176.300 0.426 0.000 1.234 328 M CA -0.908 54.611 55.300 0.366 0.000 0.853 328 M CB 1.598 34.203 32.600 0.009 0.000 1.748 328 M HN 0.487 nan 8.290 nan 0.000 0.469 329 G N 1.894 110.946 108.800 0.419 0.000 3.401 329 G HA2 0.437 4.397 3.960 0.000 0.000 0.251 329 G HA3 0.437 4.397 3.960 0.000 0.000 0.251 329 G C -1.101 174.099 174.900 0.500 0.000 0.960 329 G CA -0.054 45.310 45.100 0.440 0.000 1.900 329 G HN 0.509 nan 8.290 nan 0.000 0.645 330 L N 1.311 122.716 121.223 0.304 0.000 2.436 330 L HA 0.809 5.149 4.340 0.000 0.000 0.268 330 L C -0.322 176.555 176.870 0.012 0.000 0.974 330 L CA -0.615 54.163 54.840 -0.103 0.000 0.826 330 L CB 2.210 43.790 42.059 -0.799 0.000 1.291 330 L HN 0.233 nan 8.230 nan 0.000 0.406 331 S N 1.713 117.379 115.700 -0.056 0.000 2.615 331 S HA 0.627 5.097 4.470 0.000 0.000 0.269 331 S C -1.241 172.932 174.600 -0.712 0.000 1.161 331 S CA -0.143 57.804 58.200 -0.422 0.000 0.817 331 S CB 1.689 64.354 63.200 -0.892 0.000 1.131 331 S HN 0.729 nan 8.310 nan 0.000 0.467 332 D N 0.486 120.161 120.400 -1.208 0.000 2.804 332 D HA 0.222 4.862 4.640 0.000 0.000 0.308 332 D C 0.900 176.811 176.300 -0.647 0.000 1.371 332 D CA -0.411 52.933 54.000 -1.094 0.000 0.823 332 D CB -0.427 39.303 40.800 -1.783 0.000 1.126 332 D HN 0.439 nan 8.370 nan 0.000 0.467 333 L N 0.002 120.919 121.223 -0.510 0.000 2.141 333 L HA -0.081 4.259 4.340 0.000 0.000 0.209 333 L C 2.431 179.174 176.870 -0.212 0.000 1.094 333 L CA 0.855 55.497 54.840 -0.330 0.000 0.763 333 L CB -0.385 41.506 42.059 -0.280 0.000 0.908 333 L HN 0.177 nan 8.230 nan 0.000 0.437 334 N N -0.001 118.585 118.700 -0.190 0.000 2.171 334 N HA -0.135 4.605 4.740 0.000 0.000 0.184 334 N C 0.667 176.101 175.510 -0.127 0.000 1.021 334 N CA 0.916 53.894 53.050 -0.120 0.000 0.854 334 N CB 0.443 38.880 38.487 -0.083 0.000 0.994 334 N HN 0.308 nan 8.380 nan 0.000 0.426 335 Q N 0.911 120.610 119.800 -0.169 0.000 2.295 335 Q HA 0.109 4.449 4.340 0.000 0.000 0.259 335 Q C -1.582 174.290 176.000 -0.213 0.000 0.966 335 Q CA -0.606 55.107 55.803 -0.149 0.000 0.763 335 Q CB 1.378 30.055 28.738 -0.102 0.000 1.283 335 Q HN -0.015 nan 8.270 nan 0.000 0.445 336 E N 2.245 122.326 120.200 -0.198 0.000 2.608 336 E HA 0.088 4.438 4.350 0.000 0.000 0.259 336 E C 1.009 177.490 176.600 -0.199 0.000 0.951 336 E CA 2.426 58.691 56.400 -0.225 0.000 0.945 336 E CB 0.106 29.716 29.700 -0.149 0.000 0.916 336 E HN 0.839 nan 8.360 nan 0.000 0.477 337 G N 3.469 112.114 108.800 -0.259 0.000 2.284 337 G HA2 -0.281 3.679 3.960 0.000 0.000 0.247 337 G HA3 -0.281 3.679 3.960 0.000 0.000 0.247 337 G C 0.473 175.327 174.900 -0.077 0.000 1.012 337 G CA 0.422 45.460 45.100 -0.103 0.000 0.618 337 G HN 0.657 nan 8.290 nan 0.000 0.521 338 T N 1.654 116.091 114.554 -0.195 0.000 3.005 338 T HA 0.434 4.784 4.350 0.000 0.000 0.323 338 T C -0.172 174.416 174.700 -0.186 0.000 1.131 338 T CA -0.316 61.730 62.100 -0.090 0.000 0.977 338 T CB 0.019 68.845 68.868 -0.071 0.000 1.055 338 T HN 0.312 nan 8.240 nan 0.000 0.562 339 W N 2.854 124.149 121.300 -0.008 0.000 2.266 339 W HA 0.391 5.051 4.660 0.000 0.000 0.317 339 W C 0.752 177.223 176.519 -0.080 0.000 1.310 339 W CA -0.499 56.820 57.345 -0.042 0.000 1.207 339 W CB 0.411 29.895 29.460 0.039 0.000 1.199 339 W HN 0.434 nan 8.180 nan 0.000 0.544 340 Q N 1.854 121.672 119.800 0.031 0.000 2.359 340 Q HA 0.297 4.637 4.340 0.000 0.000 0.274 340 Q C -1.016 174.980 176.000 -0.007 0.000 1.074 340 Q CA -1.020 54.798 55.803 0.025 0.000 0.810 340 Q CB 1.999 30.762 28.738 0.041 0.000 1.342 340 Q HN 0.442 nan 8.270 nan 0.000 0.427 341 W N 1.258 122.623 121.300 0.109 0.000 2.161 341 W HA 0.124 4.785 4.660 0.000 0.000 0.344 341 W C 1.607 178.185 176.519 0.099 0.000 1.262 341 W CA -0.514 56.885 57.345 0.089 0.000 1.270 341 W CB 0.661 30.144 29.460 0.038 0.000 1.126 341 W HN 0.548 nan 8.180 nan 0.000 0.598 342 V N -0.483 119.664 119.914 0.389 0.000 3.026 342 V HA -0.230 3.890 4.120 0.000 0.000 0.265 342 V C 1.285 177.486 176.094 0.178 0.000 1.121 342 V CA 2.015 64.464 62.300 0.248 0.000 1.142 342 V CB -0.822 31.111 31.823 0.184 0.000 0.730 342 V HN 0.716 nan 8.190 nan 0.000 0.503 343 D N 0.327 120.846 120.400 0.198 0.000 2.340 343 D HA 0.228 4.868 4.640 0.000 0.000 0.220 343 D C 1.663 178.038 176.300 0.125 0.000 1.039 343 D CA 0.833 54.909 54.000 0.126 0.000 0.866 343 D CB 0.348 41.200 40.800 0.087 0.000 0.913 343 D HN 0.790 nan 8.370 nan 0.000 0.523 344 G N 0.292 109.188 108.800 0.160 0.000 2.213 344 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 344 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 344 G C 0.381 175.376 174.900 0.157 0.000 0.991 344 G CA 0.276 45.456 45.100 0.133 0.000 0.629 344 G HN 0.770 nan 8.290 nan 0.000 0.517 345 S N 1.763 117.588 115.700 0.208 0.000 2.580 345 S HA 0.688 5.158 4.470 0.000 0.000 0.274 345 S C -1.811 172.979 174.600 0.318 0.000 1.329 345 S CA -0.752 57.588 58.200 0.234 0.000 1.036 345 S CB 2.369 65.695 63.200 0.210 0.000 0.919 345 S HN 0.441 nan 8.310 nan 0.000 0.515 346 P HA 0.253 nan 4.420 nan 0.000 0.279 346 P C -0.724 176.770 177.300 0.323 0.000 1.252 346 P CA -0.823 62.423 63.100 0.244 0.000 0.811 346 P CB 0.566 32.378 31.700 0.188 0.000 1.035 347 L N 2.200 123.566 121.223 0.239 0.000 2.385 347 L HA 0.165 4.505 4.340 0.000 0.000 0.281 347 L C 0.521 177.600 176.870 0.348 0.000 1.106 347 L CA 0.216 55.213 54.840 0.261 0.000 0.856 347 L CB -0.674 41.502 42.059 0.194 0.000 1.186 347 L HN 0.422 nan 8.230 nan 0.000 0.453 348 S N 4.993 120.967 115.700 0.455 0.000 2.576 348 S HA 0.378 4.848 4.470 0.000 0.000 0.276 348 S C -1.672 173.163 174.600 0.393 0.000 1.339 348 S CA -0.830 57.621 58.200 0.418 0.000 1.039 348 S CB 0.728 64.210 63.200 0.471 0.000 0.902 348 S HN 0.623 nan 8.310 nan 0.000 0.516 349 P HA -0.121 nan 4.420 nan 0.000 0.217 349 P C 1.542 178.907 177.300 0.109 0.000 1.148 349 P CA 1.539 64.739 63.100 0.167 0.000 0.828 349 P CB -0.211 31.556 31.700 0.113 0.000 0.783 350 S N -2.530 113.226 115.700 0.093 0.000 2.547 350 S HA -0.073 4.397 4.470 0.000 0.000 0.235 350 S C 1.377 175.827 174.600 -0.250 0.000 0.980 350 S CA 0.816 58.961 58.200 -0.091 0.000 0.941 350 S CB -1.374 61.748 63.200 -0.131 0.000 0.763 350 S HN 0.074 nan 8.310 nan 0.000 0.532 351 F N 1.269 121.243 119.950 0.039 0.000 2.731 351 F HA 0.315 4.842 4.527 0.000 0.000 0.298 351 F C 2.421 178.047 175.800 -0.289 0.000 1.106 351 F CA -0.303 57.703 58.000 0.009 0.000 1.329 351 F CB -0.078 39.105 39.000 0.306 0.000 1.100 351 F HN 0.069 nan 8.300 nan 0.000 0.592 352 Q N 1.019 120.823 119.800 0.007 0.000 2.248 352 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 352 Q C 2.219 178.132 176.000 -0.147 0.000 0.984 352 Q CA 1.414 57.244 55.803 0.044 0.000 0.875 352 Q CB -0.571 28.241 28.738 0.122 0.000 0.910 352 Q HN 0.560 nan 8.270 nan 0.000 0.433 353 R N -0.798 119.470 120.500 -0.386 0.000 2.241 353 R HA -0.135 4.205 4.340 0.000 0.000 0.224 353 R C 1.233 177.154 176.300 -0.633 0.000 1.101 353 R CA 1.235 57.037 56.100 -0.497 0.000 0.995 353 R CB -0.504 29.413 30.300 -0.639 0.000 0.870 353 R HN 0.328 nan 8.270 nan 0.000 0.463 354 Y N -0.432 119.514 120.300 -0.591 0.000 2.490 354 Y HA 0.093 4.643 4.550 0.000 0.000 0.285 354 Y C 0.540 175.986 175.900 -0.757 0.000 1.117 354 Y CA -0.761 56.790 58.100 -0.914 0.000 1.262 354 Y CB 0.019 37.388 38.460 -1.820 0.000 1.043 354 Y HN -0.012 nan 8.280 nan 0.000 0.553 355 W N 2.622 123.714 121.300 -0.347 0.000 2.231 355 W HA -0.020 4.640 4.660 0.000 0.000 0.341 355 W C 0.426 176.894 176.519 -0.084 0.000 1.298 355 W CA -0.494 56.765 57.345 -0.143 0.000 1.266 355 W CB 0.199 29.581 29.460 -0.131 0.000 1.172 355 W HN -0.046 nan 8.180 nan 0.000 0.568 356 N N 1.248 120.113 118.700 0.275 0.000 2.371 356 N HA -0.049 4.691 4.740 0.000 0.000 0.243 356 N C -0.058 175.523 175.510 0.119 0.000 1.287 356 N CA -0.118 53.029 53.050 0.160 0.000 0.911 356 N CB 0.670 39.257 38.487 0.166 0.000 1.142 356 N HN 0.309 nan 8.380 nan 0.000 0.451 357 S N -0.193 115.549 115.700 0.070 0.000 2.546 357 S HA 0.259 4.729 4.470 0.000 0.000 0.290 357 S C 1.247 175.866 174.600 0.031 0.000 1.262 357 S CA 0.741 58.965 58.200 0.040 0.000 1.083 357 S CB -0.731 62.486 63.200 0.027 0.000 0.859 357 S HN 0.754 nan 8.310 nan 0.000 0.495 358 G N 3.663 112.468 108.800 0.008 0.000 2.175 358 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 358 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 358 G C -0.172 174.704 174.900 -0.040 0.000 0.982 358 G CA 0.197 45.290 45.100 -0.012 0.000 0.641 358 G HN 0.666 nan 8.290 nan 0.000 0.527 359 E N 0.903 121.079 120.200 -0.040 0.000 2.222 359 E HA 0.540 4.890 4.350 0.000 0.000 0.267 359 E C -2.523 173.827 176.600 -0.416 0.000 0.963 359 E CA -1.900 54.416 56.400 -0.139 0.000 0.837 359 E CB 1.919 31.634 29.700 0.025 0.000 1.183 359 E HN 0.222 nan 8.360 nan 0.000 0.403 360 P HA 0.154 nan 4.420 nan 0.000 0.285 360 P C -0.040 177.103 177.300 -0.262 0.000 1.259 360 P CA -0.298 62.429 63.100 -0.621 0.000 0.794 360 P CB 0.678 31.781 31.700 -0.996 0.000 0.940 361 N N 1.820 120.444 118.700 -0.127 0.000 2.205 361 N HA -0.071 4.669 4.740 0.000 0.000 0.201 361 N C 0.593 176.082 175.510 -0.035 0.000 1.128 361 N CA -0.218 52.791 53.050 -0.068 0.000 0.867 361 N CB -0.971 37.491 38.487 -0.041 0.000 0.996 361 N HN 0.280 nan 8.380 nan 0.000 0.503 362 N N 0.071 118.763 118.700 -0.014 0.000 2.696 362 N HA -0.233 4.507 4.740 0.000 0.000 0.249 362 N C -1.076 174.429 175.510 -0.007 0.000 1.090 362 N CA 0.810 53.859 53.050 -0.001 0.000 0.716 362 N CB -1.707 36.770 38.487 -0.018 0.000 1.020 362 N HN 0.394 nan 8.380 nan 0.000 0.548 363 S N -0.360 115.339 115.700 -0.002 0.000 2.506 363 S HA 0.400 4.870 4.470 0.000 0.000 0.291 363 S C 1.436 176.036 174.600 0.000 0.000 1.230 363 S CA 0.921 59.119 58.200 -0.003 0.000 1.107 363 S CB -0.535 62.664 63.200 -0.001 0.000 0.942 363 S HN 1.143 nan 8.310 nan 0.000 0.502 364 G N 4.128 112.924 108.800 -0.006 0.000 2.143 364 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 364 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 364 G C 0.196 175.091 174.900 -0.009 0.000 0.991 364 G CA 0.259 45.356 45.100 -0.005 0.000 0.689 364 G HN 1.583 nan 8.290 nan 0.000 0.522 365 N N -0.397 118.293 118.700 -0.016 0.000 2.623 365 N HA -0.140 4.600 4.740 0.000 0.000 0.271 365 N C -0.381 175.112 175.510 -0.027 0.000 1.206 365 N CA 1.577 54.608 53.050 -0.032 0.000 0.666 365 N CB -1.253 37.211 38.487 -0.039 0.000 0.887 365 N HN 0.840 nan 8.380 nan 0.000 0.554 366 E N 1.085 121.278 120.200 -0.013 0.000 2.133 366 E HA 0.282 4.632 4.350 0.000 0.000 0.274 366 E C -0.367 176.218 176.600 -0.026 0.000 0.930 366 E CA -0.726 55.684 56.400 0.016 0.000 0.770 366 E CB 0.933 30.679 29.700 0.077 0.000 1.104 366 E HN 0.282 nan 8.360 nan 0.000 0.403 367 D N 1.651 121.976 120.400 -0.125 0.000 2.469 367 D HA 0.119 4.759 4.640 0.000 0.000 0.215 367 D C -0.464 175.584 176.300 -0.420 0.000 1.154 367 D CA 0.069 53.867 54.000 -0.337 0.000 0.832 367 D CB 0.376 40.927 40.800 -0.415 0.000 1.008 367 D HN 0.249 nan 8.370 nan 0.000 0.506 368 C N 1.432 120.603 119.300 -0.214 0.000 2.408 368 C HA 0.812 5.272 4.460 0.000 0.000 0.321 368 C C 0.570 175.702 174.990 0.236 0.000 1.245 368 C CA -1.193 57.582 59.018 -0.406 0.000 1.523 368 C CB 1.120 28.167 27.740 -1.155 0.000 2.178 368 C HN 0.298 nan 8.230 nan 0.000 0.488 369 A N 2.921 125.899 122.820 0.263 0.000 2.363 369 A HA 0.653 4.973 4.320 0.000 0.000 0.270 369 A C -0.043 177.735 177.584 0.323 0.000 1.121 369 A CA -0.159 52.020 52.037 0.237 0.000 0.800 369 A CB 0.326 19.232 19.000 -0.156 0.000 1.052 369 A HN 0.942 nan 8.150 nan 0.000 0.493 370 E N 1.616 121.929 120.200 0.190 0.000 2.343 370 E HA 0.605 4.955 4.350 0.000 0.000 0.270 370 E C -1.651 174.906 176.600 -0.072 0.000 0.895 370 E CA -0.746 55.731 56.400 0.128 0.000 0.767 370 E CB 1.018 30.744 29.700 0.043 0.000 1.248 370 E HN 0.369 nan 8.360 nan 0.000 0.440 371 F N 1.314 121.322 119.950 0.098 0.000 2.456 371 F HA 0.317 4.844 4.527 0.000 0.000 0.358 371 F C 0.655 176.572 175.800 0.195 0.000 1.095 371 F CA 0.262 58.331 58.000 0.115 0.000 1.216 371 F CB 1.631 40.645 39.000 0.023 0.000 1.125 371 F HN 0.371 nan 8.300 nan 0.000 0.549 372 S N 2.675 118.596 115.700 0.368 0.000 2.750 372 S HA 0.572 5.042 4.470 0.000 0.000 0.276 372 S C 0.140 174.891 174.600 0.251 0.000 1.165 372 S CA 0.044 58.473 58.200 0.382 0.000 1.047 372 S CB 0.349 63.794 63.200 0.408 0.000 1.056 372 S HN 1.278 nan 8.310 nan 0.000 0.481 373 G N 4.209 113.081 108.800 0.119 0.000 2.596 373 G HA2 -0.338 3.622 3.960 0.000 0.000 0.304 373 G HA3 -0.338 3.622 3.960 0.000 0.000 0.304 373 G C 1.047 175.994 174.900 0.078 0.000 1.189 373 G CA 0.996 46.137 45.100 0.068 0.000 0.986 373 G HN 1.897 nan 8.290 nan 0.000 0.548 374 S N 0.523 116.277 115.700 0.090 0.000 2.575 374 S HA 0.565 5.036 4.470 0.000 0.000 0.215 374 S C 1.102 175.780 174.600 0.131 0.000 0.966 374 S CA 0.987 59.238 58.200 0.086 0.000 0.911 374 S CB 0.537 63.769 63.200 0.053 0.000 0.780 374 S HN 2.095 nan 8.310 nan 0.000 0.514 375 G N -0.062 108.845 108.800 0.179 0.000 3.107 375 G HA2 0.537 4.497 3.960 0.000 0.000 0.233 375 G HA3 0.537 4.497 3.960 0.000 0.000 0.233 375 G C -1.702 173.423 174.900 0.375 0.000 1.168 375 G CA -0.897 44.310 45.100 0.178 0.000 0.801 375 G HN 0.258 nan 8.290 nan 0.000 0.605 376 W N -0.075 121.239 121.300 0.023 0.000 2.647 376 W HA 0.746 5.406 4.660 0.000 0.000 0.353 376 W C -0.262 176.391 176.519 0.225 0.000 1.080 376 W CA -1.341 55.963 57.345 -0.068 0.000 1.208 376 W CB 1.284 30.422 29.460 -0.537 0.000 1.396 376 W HN 0.551 nan 8.180 nan 0.000 0.573 377 N N 1.092 120.080 118.700 0.481 0.000 2.308 377 N HA 0.205 4.945 4.740 0.000 0.000 0.283 377 N C -1.690 174.061 175.510 0.402 0.000 1.105 377 N CA -0.480 52.822 53.050 0.419 0.000 0.840 377 N CB 1.483 40.122 38.487 0.253 0.000 1.633 377 N HN 0.316 nan 8.380 nan 0.000 0.476 378 D N 1.227 121.803 120.400 0.293 0.000 2.256 378 D HA 0.316 4.957 4.640 0.000 0.000 0.250 378 D C -0.644 175.802 176.300 0.244 0.000 1.093 378 D CA -0.127 54.063 54.000 0.316 0.000 0.882 378 D CB 0.863 41.842 40.800 0.299 0.000 1.185 378 D HN 0.391 nan 8.370 nan 0.000 0.437 379 N N 0.693 119.579 118.700 0.309 0.000 2.509 379 N HA 0.234 4.974 4.740 0.000 0.000 0.280 379 N C -0.761 174.910 175.510 0.268 0.000 1.306 379 N CA -0.683 52.524 53.050 0.261 0.000 0.782 379 N CB 1.998 40.640 38.487 0.258 0.000 1.493 379 N HN 0.190 nan 8.380 nan 0.000 0.498 380 R N 0.877 121.501 120.500 0.206 0.000 2.502 380 R HA -0.003 4.337 4.340 0.000 0.000 0.292 380 R C 1.461 177.909 176.300 0.247 0.000 0.998 380 R CA 0.107 56.303 56.100 0.159 0.000 1.056 380 R CB -0.471 29.901 30.300 0.121 0.000 0.939 380 R HN 0.792 nan 8.270 nan 0.000 0.411 381 C N 1.182 120.540 119.300 0.096 0.000 2.422 381 C HA -0.074 4.386 4.460 0.000 0.000 0.286 381 C C 1.404 176.514 174.990 0.201 0.000 1.412 381 C CA 0.601 59.642 59.018 0.038 0.000 1.786 381 C CB -0.706 27.032 27.740 -0.002 0.000 1.835 381 C HN 0.776 nan 8.230 nan 0.000 0.533 382 D N 1.012 121.534 120.400 0.202 0.000 2.340 382 D HA 0.095 4.735 4.640 0.000 0.000 0.220 382 D C 0.591 177.040 176.300 0.249 0.000 1.039 382 D CA -0.049 54.069 54.000 0.196 0.000 0.866 382 D CB -0.632 40.235 40.800 0.111 0.000 0.913 382 D HN 0.402 nan 8.370 nan 0.000 0.523 383 V N 1.324 121.450 119.914 0.353 0.000 2.811 383 V HA 0.024 4.144 4.120 0.000 0.000 0.302 383 V C 0.420 176.720 176.094 0.342 0.000 1.063 383 V CA -0.168 62.305 62.300 0.287 0.000 1.088 383 V CB 1.073 33.022 31.823 0.210 0.000 0.982 383 V HN 0.093 nan 8.190 nan 0.000 0.485 384 D N 3.976 124.473 120.400 0.162 0.000 2.336 384 D HA 0.282 4.922 4.640 0.000 0.000 0.249 384 D C -0.217 176.072 176.300 -0.018 0.000 1.213 384 D CA 0.149 54.226 54.000 0.130 0.000 0.870 384 D CB 0.513 41.347 40.800 0.056 0.000 1.076 384 D HN 0.450 nan 8.370 nan 0.000 0.483 385 N N 1.318 119.992 118.700 -0.042 0.000 2.380 385 N HA 0.281 5.021 4.740 0.000 0.000 0.290 385 N C -0.547 174.935 175.510 -0.047 0.000 1.236 385 N CA -0.533 52.337 53.050 -0.300 0.000 0.780 385 N CB 0.963 38.760 38.487 -1.149 0.000 1.438 385 N HN 0.177 nan 8.380 nan 0.000 0.491 386 Y N -0.249 120.073 120.300 0.037 0.000 2.281 386 Y HA 0.312 4.862 4.550 0.000 0.000 0.337 386 Y C 0.479 176.535 175.900 0.261 0.000 1.304 386 Y CA -0.039 58.107 58.100 0.077 0.000 1.465 386 Y CB 0.536 38.926 38.460 -0.116 0.000 1.350 386 Y HN 0.550 nan 8.280 nan 0.000 0.575 387 W N -0.218 121.233 121.300 0.252 0.000 3.029 387 W HA 0.825 5.485 4.660 0.000 0.000 0.339 387 W C -2.381 174.226 176.519 0.147 0.000 1.198 387 W CA -1.431 56.071 57.345 0.261 0.000 1.148 387 W CB 0.690 30.320 29.460 0.283 0.000 1.451 387 W HN 0.206 nan 8.180 nan 0.000 0.564 388 I N 2.985 123.764 120.570 0.348 0.000 2.478 388 I HA 0.334 4.504 4.170 0.000 0.000 0.287 388 I C -0.692 175.605 176.117 0.300 0.000 1.042 388 I CA -0.586 60.816 61.300 0.171 0.000 1.067 388 I CB 1.328 39.405 38.000 0.129 0.000 1.233 388 I HN 0.482 nan 8.210 nan 0.000 0.431 389 c N 4.929 123.669 118.600 0.233 0.000 2.364 389 c HA 0.590 5.160 4.570 0.000 0.000 0.356 389 c C 0.169 174.351 174.090 0.153 0.000 1.201 389 c CA -0.606 55.856 56.329 0.221 0.000 2.227 389 c CB 1.315 43.955 42.510 0.216 0.000 2.387 389 c HN 0.704 nan 8.230 nan 0.000 0.546 390 K N 2.087 122.582 120.400 0.159 0.000 2.468 390 K HA 0.616 4.937 4.320 0.000 0.000 0.252 390 K C -1.312 175.339 176.600 0.084 0.000 0.932 390 K CA -0.374 55.909 56.287 -0.006 0.000 0.794 390 K CB 1.159 33.588 32.500 -0.118 0.000 1.241 390 K HN 0.926 nan 8.250 nan 0.000 0.428 391 K N 2.345 122.780 120.400 0.059 0.000 2.568 391 K HA 0.476 4.796 4.320 0.000 0.000 0.273 391 K C -3.120 173.469 176.600 -0.017 0.000 0.951 391 K CA -2.043 54.265 56.287 0.035 0.000 0.854 391 K CB 1.759 34.290 32.500 0.052 0.000 1.424 391 K HN 0.197 nan 8.250 nan 0.000 0.427 392 P HA -0.034 nan 4.420 nan 0.000 0.267 392 P C -0.672 176.639 177.300 0.020 0.000 1.200 392 P CA 0.014 63.115 63.100 0.001 0.000 0.772 392 P CB 0.610 32.303 31.700 -0.012 0.000 0.855 393 A N 2.338 125.212 122.820 0.091 0.000 2.366 393 A HA 0.539 4.860 4.320 0.000 0.000 0.249 393 A C 0.263 177.881 177.584 0.056 0.000 1.084 393 A CA 0.211 52.333 52.037 0.142 0.000 0.794 393 A CB -0.226 18.970 19.000 0.327 0.000 1.034 393 A HN 0.567 nan 8.150 nan 0.000 0.491 394 A N -0.309 122.542 122.820 0.051 0.000 2.311 394 A HA 0.505 4.825 4.320 0.000 0.000 0.334 394 A C 0.710 178.301 177.584 0.011 0.000 1.139 394 A CA -0.253 51.795 52.037 0.019 0.000 0.830 394 A CB 0.561 19.567 19.000 0.009 0.000 1.234 394 A HN 1.021 nan 8.150 nan 0.000 0.483 395 c N -0.263 118.277 118.600 -0.099 0.000 2.539 395 c HA 0.312 4.882 4.570 0.000 0.000 0.268 395 c C 0.025 173.583 174.090 -0.887 0.000 1.395 395 c CA 0.020 56.117 56.329 -0.386 0.000 1.757 395 c CB -2.114 40.087 42.510 -0.516 0.000 1.851 395 c HN 0.533 nan 8.230 nan 0.000 0.545 396 F N -0.441 119.321 119.950 -0.314 0.000 2.565 396 F HA 0.603 5.131 4.527 0.000 0.000 0.313 396 F C 0.620 176.067 175.800 -0.589 0.000 1.091 396 F CA -0.716 56.965 58.000 -0.531 0.000 0.915 396 F CB 0.535 39.382 39.000 -0.255 0.000 1.208 396 F HN -0.016 nan 8.300 nan 0.000 0.453 397 R N 0.000 120.182 120.500 -0.530 0.000 2.786 397 R HA 0.000 4.340 4.340 0.000 0.000 0.208 397 R CA 0.000 56.009 56.100 -0.151 0.000 0.921 397 R CB 0.000 30.303 30.300 0.004 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535