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 1si3_1_A DATA FIRST_RESID 225 DATA SEQUENCE AQPVIEFXCE VLDIRNIDEQ PKPLTDSQRV RFTKEIKGLK VEVTHCGQXK DATA SEQUENCE RKYRVCNVTR RPASHQTFPL QXXXXXXVEC TVAQYFKQKY NLQLKYPHLP DATA SEQUENCE CLQVGQEQKH TYLPLEVCNI VAGQR 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 225 A HA 0.000 nan 4.320 nan 0.000 0.244 225 A C 0.000 177.587 177.584 0.005 0.000 1.274 225 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 225 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 226 Q N 2.934 122.733 119.800 -0.002 0.000 2.278 226 Q HA 0.527 4.867 4.340 -0.000 0.000 0.257 226 Q C -2.528 173.490 176.000 0.030 0.000 0.928 226 Q CA -2.024 53.792 55.803 0.023 0.000 0.932 226 Q CB 1.123 29.885 28.738 0.040 0.000 1.221 226 Q HN 0.437 nan 8.270 nan 0.000 0.434 227 P HA -0.141 nan 4.420 nan 0.000 0.264 227 P C 0.623 177.969 177.300 0.077 0.000 1.183 227 P CA 0.119 63.245 63.100 0.044 0.000 0.763 227 P CB 0.729 32.450 31.700 0.035 0.000 0.807 228 V N 3.611 123.572 119.914 0.078 0.000 2.626 228 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 228 V C 1.690 177.884 176.094 0.167 0.000 1.067 228 V CA 1.490 63.896 62.300 0.176 0.000 1.081 228 V CB -1.138 30.797 31.823 0.186 0.000 0.686 228 V HN 0.407 nan 8.190 nan 0.000 0.468 229 I N 0.870 121.447 120.570 0.011 0.000 2.163 229 I HA -0.226 3.943 4.170 -0.000 0.000 0.243 229 I C 2.784 178.854 176.117 -0.077 0.000 1.085 229 I CA 2.384 63.605 61.300 -0.132 0.000 1.347 229 I CB -1.005 36.850 38.000 -0.242 0.000 1.044 229 I HN 0.502 nan 8.210 nan 0.000 0.408 230 E N -0.317 119.886 120.200 0.004 0.000 2.077 230 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 230 E C 0.996 177.650 176.600 0.089 0.000 0.989 230 E CA 0.556 56.975 56.400 0.031 0.000 0.800 230 E CB -0.163 29.572 29.700 0.057 0.000 0.746 230 E HN 0.228 nan 8.360 nan 0.000 0.452 234 E N 1.318 121.435 120.200 -0.137 0.000 2.072 234 E HA -0.121 4.228 4.350 -0.000 0.000 0.190 234 E C 1.863 178.360 176.600 -0.171 0.000 0.982 234 E CA 1.516 57.838 56.400 -0.130 0.000 0.803 234 E CB 0.086 29.717 29.700 -0.116 0.000 0.755 234 E HN 0.511 nan 8.360 nan 0.000 0.453 235 V N 1.420 121.178 119.914 -0.260 0.000 2.307 235 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 235 V C 2.081 178.103 176.094 -0.120 0.000 1.045 235 V CA 1.406 63.575 62.300 -0.218 0.000 1.024 235 V CB -0.315 31.364 31.823 -0.239 0.000 0.651 235 V HN 0.286 nan 8.190 nan 0.000 0.449 236 L N -0.423 120.725 121.223 -0.125 0.000 2.591 236 L HA 0.137 4.477 4.340 -0.000 0.000 0.228 236 L C 0.332 177.156 176.870 -0.078 0.000 1.133 236 L CA 0.158 54.942 54.840 -0.094 0.000 0.880 236 L CB -0.521 41.465 42.059 -0.121 0.000 1.033 236 L HN 0.326 nan 8.230 nan 0.000 0.450 237 D N 1.162 121.514 120.400 -0.080 0.000 2.705 237 D HA -0.163 4.477 4.640 -0.000 0.000 0.240 237 D C -0.218 176.049 176.300 -0.054 0.000 1.137 237 D CA 0.910 54.874 54.000 -0.059 0.000 0.677 237 D CB -1.034 39.740 40.800 -0.044 0.000 1.049 237 D HN 0.261 nan 8.370 nan 0.000 0.427 238 I N -0.085 120.446 120.570 -0.065 0.000 2.460 238 I HA 0.305 4.475 4.170 -0.000 0.000 0.298 238 I C 1.669 177.761 176.117 -0.043 0.000 0.989 238 I CA -0.660 60.607 61.300 -0.055 0.000 1.173 238 I CB 1.694 39.650 38.000 -0.073 0.000 1.338 238 I HN -0.116 nan 8.210 nan 0.000 0.456 239 R N 2.642 123.126 120.500 -0.026 0.000 2.243 239 R HA 0.095 4.435 4.340 -0.000 0.000 0.193 239 R C 0.744 177.041 176.300 -0.004 0.000 0.933 239 R CA 0.117 56.207 56.100 -0.015 0.000 1.105 239 R CB 0.069 30.363 30.300 -0.011 0.000 1.169 239 R HN 0.647 nan 8.270 nan 0.000 0.599 240 N N 2.909 121.608 118.700 -0.001 0.000 2.466 240 N HA -0.020 4.720 4.740 -0.000 0.000 0.251 240 N C 1.212 176.739 175.510 0.028 0.000 1.164 240 N CA 0.051 53.109 53.050 0.013 0.000 0.888 240 N CB 0.353 38.844 38.487 0.007 0.000 1.177 240 N HN 0.231 nan 8.380 nan 0.000 0.498 241 I N 0.451 121.037 120.570 0.027 0.000 2.182 241 I HA -0.353 3.817 4.170 -0.000 0.000 0.248 241 I C 0.650 176.857 176.117 0.151 0.000 1.073 241 I CA 1.890 63.221 61.300 0.052 0.000 1.335 241 I CB 0.122 38.124 38.000 0.003 0.000 1.031 241 I HN 0.014 nan 8.210 nan 0.000 0.420 242 D N 0.003 120.496 120.400 0.154 0.000 2.340 242 D HA -0.076 4.564 4.640 -0.000 0.000 0.220 242 D C 1.812 178.156 176.300 0.073 0.000 1.039 242 D CA 0.388 54.484 54.000 0.159 0.000 0.866 242 D CB 0.191 41.070 40.800 0.131 0.000 0.913 242 D HN 0.541 nan 8.370 nan 0.000 0.523 243 E N 0.002 120.232 120.200 0.049 0.000 2.086 243 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 243 E C 0.093 176.694 176.600 0.003 0.000 0.975 243 E CA 0.453 56.864 56.400 0.019 0.000 0.813 243 E CB 0.363 30.070 29.700 0.012 0.000 0.768 243 E HN 0.223 nan 8.360 nan 0.000 0.457 244 Q N 0.878 120.681 119.800 0.005 0.000 2.431 244 Q HA 0.205 4.545 4.340 -0.000 0.000 0.249 244 Q C -2.281 173.684 176.000 -0.059 0.000 1.025 244 Q CA -1.800 53.987 55.803 -0.027 0.000 0.835 244 Q CB 1.706 30.429 28.738 -0.025 0.000 1.207 244 Q HN 0.068 nan 8.270 nan 0.000 0.490 245 P HA -0.016 nan 4.420 nan 0.000 0.259 245 P C -0.884 176.041 177.300 -0.625 0.000 1.480 245 P CA 0.192 63.074 63.100 -0.363 0.000 0.842 245 P CB 0.057 31.617 31.700 -0.234 0.000 1.513 246 K N 0.824 121.035 120.400 -0.316 0.000 2.174 246 K HA 0.359 4.679 4.320 -0.000 0.000 0.275 246 K C -2.296 174.241 176.600 -0.105 0.000 1.015 246 K CA -1.971 54.196 56.287 -0.201 0.000 0.933 246 K CB -0.209 32.234 32.500 -0.095 0.000 1.025 246 K HN -0.013 nan 8.250 nan 0.000 0.463 247 P HA 0.041 nan 4.420 nan 0.000 0.272 247 P C -0.518 176.806 177.300 0.039 0.000 1.240 247 P CA -0.331 62.819 63.100 0.084 0.000 0.791 247 P CB 0.475 32.202 31.700 0.044 0.000 0.978 248 L N 0.650 121.895 121.223 0.038 0.000 2.439 248 L HA 0.221 4.561 4.340 -0.000 0.000 0.269 248 L C 1.257 178.128 176.870 0.000 0.000 1.179 248 L CA -0.222 54.618 54.840 0.001 0.000 0.828 248 L CB 0.157 42.206 42.059 -0.017 0.000 1.106 248 L HN 0.488 nan 8.230 nan 0.000 0.467 249 T N -2.917 111.634 114.554 -0.006 0.000 2.816 249 T HA 0.103 4.453 4.350 -0.000 0.000 0.282 249 T C 0.756 175.459 174.700 0.005 0.000 0.993 249 T CA -0.843 61.255 62.100 -0.004 0.000 0.994 249 T CB 1.053 69.917 68.868 -0.007 0.000 1.025 249 T HN 0.540 nan 8.240 nan 0.000 0.529 250 D N 0.351 120.754 120.400 0.005 0.000 2.178 250 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 250 D C 2.069 178.379 176.300 0.017 0.000 0.980 250 D CA 1.307 55.314 54.000 0.012 0.000 0.842 250 D CB -0.121 40.682 40.800 0.007 0.000 0.948 250 D HN 0.576 nan 8.370 nan 0.000 0.472 251 S N 0.457 116.163 115.700 0.011 0.000 2.368 251 S HA -0.168 4.301 4.470 -0.000 0.000 0.224 251 S C 1.946 176.558 174.600 0.019 0.000 1.029 251 S CA 1.093 59.300 58.200 0.012 0.000 0.988 251 S CB 0.051 63.253 63.200 0.003 0.000 0.838 251 S HN 0.215 nan 8.310 nan 0.000 0.462 252 Q N 0.280 120.088 119.800 0.013 0.000 2.079 252 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 252 Q C 2.432 178.469 176.000 0.060 0.000 0.974 252 Q CA 1.340 57.151 55.803 0.014 0.000 0.840 252 Q CB -0.233 28.494 28.738 -0.019 0.000 0.898 252 Q HN 0.511 nan 8.270 nan 0.000 0.430 253 R N 0.414 120.954 120.500 0.065 0.000 2.081 253 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 253 R C 2.072 178.449 176.300 0.128 0.000 1.131 253 R CA 1.243 57.416 56.100 0.120 0.000 0.960 253 R CB -0.160 30.189 30.300 0.081 0.000 0.856 253 R HN 0.087 nan 8.270 nan 0.000 0.436 254 V N 1.005 120.964 119.914 0.074 0.000 2.343 254 V HA -0.210 3.909 4.120 -0.000 0.000 0.247 254 V C 2.455 178.583 176.094 0.057 0.000 1.051 254 V CA 1.942 64.274 62.300 0.053 0.000 1.036 254 V CB -0.492 31.350 31.823 0.032 0.000 0.654 254 V HN 0.385 nan 8.190 nan 0.000 0.451 255 R N -1.177 119.363 120.500 0.068 0.000 2.092 255 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 255 R C 2.261 178.627 176.300 0.110 0.000 1.119 255 R CA 1.780 57.917 56.100 0.062 0.000 0.970 255 R CB -0.384 29.941 30.300 0.042 0.000 0.864 255 R HN 0.586 nan 8.270 nan 0.000 0.440 256 F N 1.185 121.117 119.950 -0.030 0.000 2.146 256 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 256 F C 2.036 177.848 175.800 0.020 0.000 1.096 256 F CA 1.381 59.365 58.000 -0.027 0.000 1.275 256 F CB -0.040 38.944 39.000 -0.028 0.000 1.008 256 F HN -0.094 nan 8.300 nan 0.000 0.480 257 T N 0.644 115.165 114.554 -0.054 0.000 2.720 257 T HA -0.220 4.129 4.350 -0.000 0.000 0.268 257 T C 1.819 176.445 174.700 -0.123 0.000 1.037 257 T CA 1.683 63.686 62.100 -0.161 0.000 1.144 257 T CB -0.303 68.540 68.868 -0.041 0.000 0.864 257 T HN 0.239 nan 8.240 nan 0.000 0.444 258 K N 0.521 120.892 120.400 -0.048 0.000 2.113 258 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 258 K C 2.385 178.973 176.600 -0.021 0.000 1.047 258 K CA 1.137 57.409 56.287 -0.025 0.000 0.928 258 K CB 0.009 32.508 32.500 -0.001 0.000 0.716 258 K HN 0.305 nan 8.250 nan 0.000 0.446 259 E N 0.265 120.453 120.200 -0.019 0.000 2.122 259 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 259 E C 1.936 178.601 176.600 0.107 0.000 0.977 259 E CA 0.631 57.077 56.400 0.077 0.000 0.820 259 E CB -0.032 29.727 29.700 0.099 0.000 0.770 259 E HN 0.215 nan 8.360 nan 0.000 0.462 260 I N 1.139 121.644 120.570 -0.109 0.000 2.584 260 I HA -0.043 4.127 4.170 -0.000 0.000 0.255 260 I C 0.968 176.991 176.117 -0.157 0.000 1.145 260 I CA 0.382 61.572 61.300 -0.183 0.000 1.462 260 I CB 0.182 37.846 38.000 -0.560 0.000 1.102 260 I HN -0.190 nan 8.210 nan 0.000 0.433 261 K N 0.506 120.822 120.400 -0.140 0.000 2.484 261 K HA 0.228 4.548 4.320 -0.000 0.000 0.280 261 K C 1.101 177.664 176.600 -0.062 0.000 1.013 261 K CA 1.011 57.245 56.287 -0.090 0.000 1.029 261 K CB -0.079 32.380 32.500 -0.068 0.000 0.902 261 K HN 0.465 nan 8.250 nan 0.000 0.481 262 G N 3.118 111.886 108.800 -0.054 0.000 2.241 262 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.244 262 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.244 262 G C 0.141 175.010 174.900 -0.053 0.000 0.998 262 G CA 0.118 45.192 45.100 -0.043 0.000 0.621 262 G HN 0.498 nan 8.290 nan 0.000 0.519 263 L N 0.434 121.611 121.223 -0.076 0.000 2.456 263 L HA 0.505 4.845 4.340 -0.000 0.000 0.257 263 L C 0.815 177.639 176.870 -0.076 0.000 1.162 263 L CA -0.476 54.305 54.840 -0.099 0.000 0.808 263 L CB 1.040 42.994 42.059 -0.175 0.000 1.136 263 L HN 0.157 nan 8.230 nan 0.000 0.466 264 K N 1.354 121.709 120.400 -0.074 0.000 2.206 264 K HA 0.570 4.889 4.320 -0.000 0.000 0.264 264 K C -1.088 175.489 176.600 -0.038 0.000 0.967 264 K CA -0.560 55.703 56.287 -0.041 0.000 0.844 264 K CB 1.675 34.152 32.500 -0.039 0.000 1.099 264 K HN 0.438 nan 8.250 nan 0.000 0.441 265 V N 0.575 120.498 119.914 0.014 0.000 2.864 265 V HA 0.610 4.730 4.120 -0.000 0.000 0.314 265 V C -1.155 174.995 176.094 0.094 0.000 1.073 265 V CA -0.886 61.433 62.300 0.033 0.000 0.956 265 V CB 1.620 33.464 31.823 0.035 0.000 1.023 265 V HN 0.927 nan 8.190 nan 0.000 0.435 266 E N 2.103 122.350 120.200 0.078 0.000 2.187 266 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 266 E C -1.003 175.678 176.600 0.135 0.000 0.896 266 E CA -0.936 55.523 56.400 0.098 0.000 0.766 266 E CB 2.197 31.922 29.700 0.041 0.000 1.142 266 E HN 0.531 nan 8.360 nan 0.000 0.408 267 V N 2.745 122.783 119.914 0.206 0.000 2.843 267 V HA 0.096 4.215 4.120 -0.000 0.000 0.305 267 V C 0.936 177.131 176.094 0.168 0.000 1.065 267 V CA 0.999 63.446 62.300 0.245 0.000 1.116 267 V CB 1.425 33.462 31.823 0.356 0.000 0.968 267 V HN 1.035 nan 8.190 nan 0.000 0.487 268 T N 0.147 114.831 114.554 0.217 0.000 3.339 268 T HA 0.167 4.517 4.350 -0.000 0.000 0.292 268 T C 0.466 175.255 174.700 0.148 0.000 1.012 268 T CA 0.079 62.258 62.100 0.132 0.000 0.937 268 T CB -0.415 68.512 68.868 0.099 0.000 1.164 268 T HN 0.896 nan 8.240 nan 0.000 0.509 269 H N -1.183 117.872 119.070 -0.025 0.000 2.662 269 H HA 0.426 4.982 4.556 -0.000 0.000 0.268 269 H C -0.162 175.076 175.328 -0.150 0.000 1.152 269 H CA -0.783 55.215 56.048 -0.084 0.000 1.072 269 H CB -0.562 29.129 29.762 -0.118 0.000 1.660 269 H HN 0.372 nan 8.280 nan 0.000 0.584 270 C N 1.626 120.691 119.300 -0.392 0.000 2.913 270 C HA 0.583 5.042 4.460 -0.000 0.000 0.246 270 C C 1.720 176.643 174.990 -0.111 0.000 1.857 270 C CA 0.042 58.881 59.018 -0.298 0.000 1.690 270 C CB -0.496 27.030 27.740 -0.358 0.000 3.235 270 C HN 0.952 nan 8.230 nan 0.000 0.475 271 G N 2.006 110.769 108.800 -0.060 0.000 2.629 271 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.313 271 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.313 271 G C 0.075 174.963 174.900 -0.021 0.000 1.217 271 G CA 0.459 45.546 45.100 -0.022 0.000 0.994 271 G HN 0.436 nan 8.290 nan 0.000 0.549 275 R N 2.124 122.617 120.500 -0.011 0.000 2.570 275 R HA 0.078 4.418 4.340 -0.000 0.000 0.277 275 R C -0.627 175.584 176.300 -0.148 0.000 1.039 275 R CA 0.489 56.518 56.100 -0.118 0.000 1.065 275 R CB 0.557 30.770 30.300 -0.145 0.000 0.964 275 R HN 0.218 nan 8.270 nan 0.000 0.428 276 K N 3.372 123.610 120.400 -0.271 0.000 2.185 276 K HA 0.266 4.585 4.320 -0.000 0.000 0.269 276 K C -1.302 175.083 176.600 -0.358 0.000 0.987 276 K CA -0.417 55.764 56.287 -0.177 0.000 0.865 276 K CB 1.362 33.796 32.500 -0.110 0.000 1.090 276 K HN 0.382 nan 8.250 nan 0.000 0.450 277 Y N 0.318 120.606 120.300 -0.019 0.000 2.598 277 Y HA 0.450 5.000 4.550 -0.000 0.000 0.340 277 Y C -0.141 175.735 175.900 -0.039 0.000 1.038 277 Y CA -1.202 56.881 58.100 -0.027 0.000 1.100 277 Y CB 1.561 40.007 38.460 -0.023 0.000 1.281 277 Y HN 0.380 nan 8.280 nan 0.000 0.488 278 R N 0.918 121.492 120.500 0.123 0.000 2.295 278 R HA 0.572 4.912 4.340 -0.000 0.000 0.324 278 R C -1.879 174.438 176.300 0.029 0.000 0.968 278 R CA -0.594 55.530 56.100 0.040 0.000 0.837 278 R CB 0.478 30.784 30.300 0.010 0.000 1.133 278 R HN 0.523 nan 8.270 nan 0.000 0.450 279 V N 5.772 125.684 119.914 -0.004 0.000 2.521 279 V HA 0.007 4.126 4.120 -0.000 0.000 0.286 279 V C 1.205 177.278 176.094 -0.035 0.000 1.034 279 V CA -0.017 62.265 62.300 -0.031 0.000 1.045 279 V CB 0.585 32.370 31.823 -0.064 0.000 0.974 279 V HN 1.097 nan 8.190 nan 0.000 0.480 280 C N 2.164 121.443 119.300 -0.034 0.000 3.392 280 C HA 0.504 4.964 4.460 -0.000 0.000 0.301 280 C C 0.521 175.496 174.990 -0.025 0.000 1.354 280 C CA -0.297 58.703 59.018 -0.030 0.000 1.732 280 C CB -1.646 26.077 27.740 -0.029 0.000 2.269 280 C HN 0.957 nan 8.230 nan 0.000 0.673 281 N N -1.601 117.084 118.700 -0.025 0.000 3.836 281 N HA 0.383 5.123 4.740 -0.000 0.000 0.229 281 N C -2.178 173.333 175.510 0.001 0.000 1.375 281 N CA -0.405 52.639 53.050 -0.010 0.000 0.838 281 N CB 1.252 39.751 38.487 0.021 0.000 1.447 281 N HN -0.065 nan 8.380 nan 0.000 0.458 282 V N 1.196 121.121 119.914 0.017 0.000 2.680 282 V HA 0.473 4.593 4.120 -0.000 0.000 0.309 282 V C 0.400 176.540 176.094 0.077 0.000 1.052 282 V CA -0.583 61.747 62.300 0.049 0.000 0.908 282 V CB 1.424 33.279 31.823 0.054 0.000 1.001 282 V HN 0.812 nan 8.190 nan 0.000 0.431 283 T N 1.773 116.380 114.554 0.088 0.000 2.813 283 T HA 0.305 4.654 4.350 -0.000 0.000 0.297 283 T C 0.894 175.615 174.700 0.035 0.000 1.036 283 T CA -0.256 61.877 62.100 0.055 0.000 1.044 283 T CB 1.088 69.947 68.868 -0.015 0.000 0.993 283 T HN 0.608 nan 8.240 nan 0.000 0.535 284 R N -0.065 120.442 120.500 0.013 0.000 2.156 284 R HA 0.135 4.475 4.340 -0.000 0.000 0.207 284 R C 0.844 177.136 176.300 -0.014 0.000 1.040 284 R CA 0.253 56.357 56.100 0.007 0.000 1.013 284 R CB 0.194 30.497 30.300 0.004 0.000 0.931 284 R HN 0.576 nan 8.270 nan 0.000 0.465 285 R N 1.612 122.092 120.500 -0.033 0.000 2.490 285 R HA 0.251 4.591 4.340 -0.000 0.000 0.278 285 R C -2.458 173.828 176.300 -0.023 0.000 1.069 285 R CA -1.929 54.145 56.100 -0.043 0.000 1.080 285 R CB 0.192 30.466 30.300 -0.042 0.000 1.030 285 R HN -0.083 nan 8.270 nan 0.000 0.491 286 P HA 0.067 nan 4.420 nan 0.000 0.276 286 P C 0.093 177.433 177.300 0.067 0.000 1.252 286 P CA -0.094 63.033 63.100 0.046 0.000 0.802 286 P CB 0.709 32.464 31.700 0.091 0.000 1.035 287 A N 1.578 124.409 122.820 0.019 0.000 1.958 287 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 287 A C 2.057 179.666 177.584 0.043 0.000 1.178 287 A CA 2.595 54.627 52.037 -0.009 0.000 0.642 287 A CB -1.977 16.985 19.000 -0.063 0.000 0.816 287 A HN 0.634 nan 8.150 nan 0.000 0.453 288 S N -1.325 114.437 115.700 0.104 0.000 2.469 288 S HA -0.161 4.309 4.470 -0.000 0.000 0.238 288 S C 1.371 175.889 174.600 -0.137 0.000 0.998 288 S CA 1.597 59.822 58.200 0.041 0.000 0.957 288 S CB -0.479 62.783 63.200 0.103 0.000 0.764 288 S HN 0.757 nan 8.310 nan 0.000 0.514 289 H N -0.688 118.380 119.070 -0.003 0.000 3.205 289 H HA 0.401 4.957 4.556 -0.000 0.000 0.252 289 H C 0.447 175.751 175.328 -0.041 0.000 1.015 289 H CA -0.270 55.770 56.048 -0.013 0.000 1.192 289 H CB -0.400 29.353 29.762 -0.016 0.000 1.474 289 H HN 0.314 nan 8.280 nan 0.000 0.484 290 Q N 1.914 121.738 119.800 0.040 0.000 2.283 290 Q HA 0.095 4.435 4.340 -0.000 0.000 0.301 290 Q C 0.116 176.076 176.000 -0.067 0.000 1.063 290 Q CA 0.532 56.265 55.803 -0.118 0.000 0.952 290 Q CB 0.438 29.012 28.738 -0.272 0.000 1.166 290 Q HN 0.314 nan 8.270 nan 0.000 0.381 291 T N 3.435 117.934 114.554 -0.092 0.000 2.916 291 T HA 0.836 5.186 4.350 -0.000 0.000 0.292 291 T C -1.458 173.346 174.700 0.173 0.000 1.064 291 T CA -0.521 61.605 62.100 0.043 0.000 1.011 291 T CB 0.346 69.197 68.868 -0.029 0.000 1.152 291 T HN 0.514 nan 8.240 nan 0.000 0.510 292 F N 0.170 120.119 119.950 -0.002 0.000 2.711 292 F HA 0.765 5.291 4.527 -0.000 0.000 0.313 292 F C -3.244 172.568 175.800 0.021 0.000 1.141 292 F CA -2.971 55.059 58.000 0.050 0.000 0.941 292 F CB 0.165 39.301 39.000 0.226 0.000 1.349 292 F HN 0.251 nan 8.300 nan 0.000 0.464 293 P HA 0.235 nan 4.420 nan 0.000 0.268 293 P C -0.881 176.390 177.300 -0.049 0.000 1.485 293 P CA 0.230 63.318 63.100 -0.021 0.000 1.102 293 P CB 0.490 32.248 31.700 0.097 0.000 1.501 294 L N 2.760 123.820 121.223 -0.272 0.000 2.275 294 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 294 L C 0.446 177.296 176.870 -0.034 0.000 1.046 294 L CA 0.012 54.751 54.840 -0.169 0.000 0.805 294 L CB 0.394 42.245 42.059 -0.348 0.000 1.193 294 L HN 0.256 nan 8.230 nan 0.000 0.426 303 E N -0.352 119.763 120.200 -0.141 0.000 2.304 303 E HA 0.635 4.985 4.350 -0.000 0.000 0.277 303 E C -1.637 174.810 176.600 -0.255 0.000 0.898 303 E CA -0.318 55.942 56.400 -0.233 0.000 0.764 303 E CB 2.290 31.895 29.700 -0.159 0.000 1.216 303 E HN 1.012 nan 8.360 nan 0.000 0.419 304 C N 1.698 120.725 119.300 -0.454 0.000 2.595 304 C HA 0.617 5.077 4.460 -0.000 0.000 0.338 304 C C 0.269 175.181 174.990 -0.130 0.000 1.219 304 C CA -0.111 58.743 59.018 -0.273 0.000 1.811 304 C CB 1.689 29.309 27.740 -0.200 0.000 2.313 304 C HN 0.766 nan 8.230 nan 0.000 0.499 305 T N 1.679 116.258 114.554 0.041 0.000 2.806 305 T HA 0.278 4.628 4.350 -0.000 0.000 0.290 305 T C 1.217 176.091 174.700 0.291 0.000 0.966 305 T CA 0.193 62.362 62.100 0.116 0.000 1.060 305 T CB 1.062 69.943 68.868 0.022 0.000 0.927 305 T HN 1.125 nan 8.240 nan 0.000 0.485 306 V N 3.836 123.953 119.914 0.338 0.000 2.568 306 V HA -0.072 4.047 4.120 -0.000 0.000 0.253 306 V C 2.444 178.766 176.094 0.380 0.000 1.072 306 V CA 1.948 64.488 62.300 0.401 0.000 1.084 306 V CB -1.496 30.427 31.823 0.167 0.000 0.676 306 V HN 0.888 nan 8.190 nan 0.000 0.469 307 A N 0.003 122.948 122.820 0.209 0.000 1.858 307 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 307 A C 2.228 179.960 177.584 0.247 0.000 1.190 307 A CA 2.122 54.261 52.037 0.170 0.000 0.617 307 A CB -0.693 18.352 19.000 0.075 0.000 0.827 307 A HN 0.636 nan 8.150 nan 0.000 0.443 308 Q N -1.909 118.017 119.800 0.211 0.000 2.030 308 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 308 Q C 2.018 178.172 176.000 0.256 0.000 0.986 308 Q CA 2.053 57.965 55.803 0.182 0.000 0.843 308 Q CB -0.452 28.360 28.738 0.124 0.000 0.904 308 Q HN 0.806 nan 8.270 nan 0.000 0.420 309 Y N -0.014 120.432 120.300 0.243 0.000 2.102 309 Y HA -0.304 4.245 4.550 -0.000 0.000 0.280 309 Y C 1.602 177.620 175.900 0.197 0.000 1.178 309 Y CA 1.712 59.962 58.100 0.249 0.000 1.146 309 Y CB -0.201 38.524 38.460 0.441 0.000 0.968 309 Y HN 0.078 nan 8.280 nan 0.000 0.504 310 F N 0.141 120.321 119.950 0.383 0.000 2.604 310 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 310 F C 2.272 178.189 175.800 0.195 0.000 1.131 310 F CA 1.089 59.295 58.000 0.343 0.000 1.457 310 F CB -0.197 38.969 39.000 0.277 0.000 1.095 310 F HN 0.002 nan 8.300 nan 0.000 0.574 311 K N 0.165 120.712 120.400 0.244 0.000 2.334 311 K HA 0.043 4.362 4.320 -0.000 0.000 0.195 311 K C 1.537 178.159 176.600 0.038 0.000 1.045 311 K CA 0.684 57.054 56.287 0.137 0.000 1.004 311 K CB 0.215 32.784 32.500 0.116 0.000 0.837 311 K HN 0.308 nan 8.250 nan 0.000 0.510 312 Q N -0.403 119.383 119.800 -0.024 0.000 2.226 312 Q HA 0.022 4.361 4.340 -0.000 0.000 0.199 312 Q C 1.744 177.598 176.000 -0.244 0.000 0.945 312 Q CA 0.790 56.529 55.803 -0.106 0.000 0.861 312 Q CB 0.215 28.898 28.738 -0.090 0.000 0.953 312 Q HN 0.058 nan 8.270 nan 0.000 0.490 313 K N -0.565 119.558 120.400 -0.462 0.000 2.361 313 K HA -0.020 4.300 4.320 -0.000 0.000 0.196 313 K C 0.363 176.460 176.600 -0.839 0.000 1.039 313 K CA 0.706 56.538 56.287 -0.760 0.000 1.001 313 K CB 0.480 32.204 32.500 -1.293 0.000 0.795 313 K HN 0.107 nan 8.250 nan 0.000 0.495 314 Y N -0.264 119.937 120.300 -0.164 0.000 2.610 314 Y HA 0.237 4.787 4.550 -0.000 0.000 0.254 314 Y C -0.208 175.697 175.900 0.009 0.000 1.110 314 Y CA -0.765 57.304 58.100 -0.051 0.000 1.238 314 Y CB 0.535 39.006 38.460 0.018 0.000 1.322 314 Y HN 0.047 nan 8.280 nan 0.000 0.547 315 N N 1.582 120.337 118.700 0.091 0.000 2.696 315 N HA -0.199 4.541 4.740 -0.000 0.000 0.256 315 N C -1.227 174.365 175.510 0.136 0.000 1.031 315 N CA 0.402 53.502 53.050 0.083 0.000 0.730 315 N CB -0.823 37.694 38.487 0.049 0.000 0.894 315 N HN 0.290 nan 8.380 nan 0.000 0.544 316 L N 2.283 123.621 121.223 0.191 0.000 2.388 316 L HA 0.373 4.713 4.340 -0.000 0.000 0.267 316 L C -0.404 176.566 176.870 0.166 0.000 0.995 316 L CA -0.494 54.464 54.840 0.197 0.000 0.864 316 L CB 1.515 43.746 42.059 0.286 0.000 1.216 316 L HN 0.055 nan 8.230 nan 0.000 0.430 317 Q N 4.526 124.388 119.800 0.103 0.000 2.286 317 Q HA 0.246 4.586 4.340 -0.000 0.000 0.265 317 Q C -0.425 175.607 176.000 0.053 0.000 1.080 317 Q CA 0.041 55.887 55.803 0.072 0.000 0.906 317 Q CB 0.942 29.705 28.738 0.041 0.000 1.227 317 Q HN 0.676 nan 8.270 nan 0.000 0.409 318 L N 2.778 124.031 121.223 0.050 0.000 2.525 318 L HA -0.088 4.252 4.340 -0.000 0.000 0.278 318 L C 1.773 178.616 176.870 -0.045 0.000 1.218 318 L CA 0.456 55.300 54.840 0.007 0.000 0.878 318 L CB 0.352 42.402 42.059 -0.015 0.000 1.127 318 L HN 0.550 nan 8.230 nan 0.000 0.492 319 K N 2.372 122.720 120.400 -0.087 0.000 2.228 319 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 319 K C -0.246 176.007 176.600 -0.578 0.000 1.051 319 K CA 0.992 57.099 56.287 -0.301 0.000 0.960 319 K CB 0.263 32.571 32.500 -0.320 0.000 0.743 319 K HN 0.487 nan 8.250 nan 0.000 0.458 320 Y N -0.499 119.728 120.300 -0.122 0.000 2.470 320 Y HA 0.267 4.817 4.550 -0.000 0.000 0.352 320 Y C -2.223 173.467 175.900 -0.350 0.000 0.967 320 Y CA -2.038 55.861 58.100 -0.333 0.000 1.121 320 Y CB 1.326 39.542 38.460 -0.406 0.000 1.149 320 Y HN 0.070 nan 8.280 nan 0.000 0.641 321 P HA -0.160 nan 4.420 nan 0.000 0.225 321 P C 0.938 178.259 177.300 0.034 0.000 1.148 321 P CA 1.644 64.742 63.100 -0.005 0.000 0.779 321 P CB 0.049 31.778 31.700 0.047 0.000 0.780 322 H N -2.492 116.629 119.070 0.084 0.000 2.470 322 H HA 0.124 4.680 4.556 -0.000 0.000 0.289 322 H C 0.812 176.170 175.328 0.049 0.000 1.033 322 H CA 0.002 56.092 56.048 0.071 0.000 1.331 322 H CB -1.163 28.634 29.762 0.058 0.000 1.414 322 H HN 0.022 nan 8.280 nan 0.000 0.545 323 L N 1.450 122.524 121.223 -0.250 0.000 2.466 323 L HA 0.297 4.637 4.340 -0.000 0.000 0.257 323 L C -1.959 174.872 176.870 -0.065 0.000 1.189 323 L CA -2.288 52.472 54.840 -0.133 0.000 0.813 323 L CB 0.612 42.523 42.059 -0.246 0.000 1.118 323 L HN 0.169 nan 8.230 nan 0.000 0.471 324 P HA 0.202 nan 4.420 nan 0.000 0.279 324 P C -1.134 176.165 177.300 -0.003 0.000 1.282 324 P CA -0.608 62.493 63.100 0.003 0.000 0.788 324 P CB 0.632 32.361 31.700 0.049 0.000 1.139 325 C N -0.671 118.633 119.300 0.006 0.000 2.470 325 C HA 0.545 5.004 4.460 -0.000 0.000 0.341 325 C C 0.043 175.072 174.990 0.064 0.000 1.190 325 C CA -0.575 58.446 59.018 0.005 0.000 1.904 325 C CB 0.370 28.112 27.740 0.004 0.000 2.354 325 C HN 0.378 nan 8.230 nan 0.000 0.509 326 L N 2.074 123.318 121.223 0.035 0.000 2.275 326 L HA 0.432 4.771 4.340 -0.000 0.000 0.288 326 L C 0.165 177.045 176.870 0.017 0.000 1.046 326 L CA 0.066 54.919 54.840 0.023 0.000 0.805 326 L CB 0.678 42.726 42.059 -0.020 0.000 1.193 326 L HN 0.715 nan 8.230 nan 0.000 0.426 327 Q N 3.611 123.436 119.800 0.042 0.000 2.267 327 Q HA 0.551 4.891 4.340 -0.000 0.000 0.255 327 Q C -0.996 174.950 176.000 -0.090 0.000 0.923 327 Q CA -0.623 55.163 55.803 -0.029 0.000 0.925 327 Q CB 1.667 30.430 28.738 0.042 0.000 1.195 327 Q HN 0.554 nan 8.270 nan 0.000 0.417 328 V N 0.726 120.547 119.914 -0.156 0.000 3.040 328 V HA 0.975 5.095 4.120 -0.000 0.000 0.312 328 V C 0.228 176.295 176.094 -0.045 0.000 1.115 328 V CA 0.117 62.371 62.300 -0.076 0.000 0.998 328 V CB 0.958 32.741 31.823 -0.068 0.000 1.042 328 V HN 1.135 nan 8.190 nan 0.000 0.433 329 G N 2.089 110.902 108.800 0.021 0.000 2.642 329 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.231 329 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.231 329 G C -0.354 174.522 174.900 -0.040 0.000 1.338 329 G CA 0.088 45.196 45.100 0.014 0.000 0.883 329 G HN 1.334 nan 8.290 nan 0.000 0.570 330 Q N 0.836 120.607 119.800 -0.049 0.000 2.269 330 Q HA 0.222 4.561 4.340 -0.000 0.000 0.300 330 Q C 1.592 177.525 176.000 -0.112 0.000 1.070 330 Q CA 0.845 56.607 55.803 -0.068 0.000 0.957 330 Q CB 0.592 29.291 28.738 -0.064 0.000 1.131 330 Q HN 0.696 nan 8.270 nan 0.000 0.377 331 E N 2.614 122.755 120.200 -0.099 0.000 2.048 331 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 331 E C 0.120 176.584 176.600 -0.227 0.000 1.021 331 E CA 1.235 57.564 56.400 -0.119 0.000 0.825 331 E CB -0.043 29.619 29.700 -0.064 0.000 0.756 331 E HN 0.582 nan 8.360 nan 0.000 0.454 332 Q N 0.830 120.510 119.800 -0.200 0.000 3.107 332 Q HA 0.081 4.421 4.340 -0.000 0.000 0.268 332 Q C 0.441 176.256 176.000 -0.309 0.000 1.382 332 Q CA 0.364 56.003 55.803 -0.274 0.000 0.927 332 Q CB 0.164 28.828 28.738 -0.124 0.000 1.755 332 Q HN 0.120 nan 8.270 nan 0.000 0.545 333 K N -0.668 119.447 120.400 -0.475 0.000 2.473 333 K HA -0.009 4.311 4.320 -0.000 0.000 0.183 333 K C -0.714 175.737 176.600 -0.248 0.000 1.854 333 K CA -0.203 55.921 56.287 -0.272 0.000 1.084 333 K CB 0.829 33.236 32.500 -0.156 0.000 1.684 333 K HN 0.435 nan 8.250 nan 0.000 0.565 334 H N 0.604 119.563 119.070 -0.186 0.000 2.672 334 H HA -0.120 4.435 4.556 -0.000 0.000 0.325 334 H C -1.137 173.739 175.328 -0.754 0.000 1.158 334 H CA 1.429 57.227 56.048 -0.417 0.000 1.134 334 H CB -2.242 27.531 29.762 0.018 0.000 1.553 334 H HN 0.102 nan 8.280 nan 0.000 0.419 335 T N 1.883 116.030 114.554 -0.679 0.000 2.753 335 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 335 T C 0.301 174.562 174.700 -0.732 0.000 0.981 335 T CA -0.418 61.334 62.100 -0.580 0.000 0.956 335 T CB 0.451 69.130 68.868 -0.315 0.000 0.936 335 T HN 0.180 nan 8.240 nan 0.000 0.463 336 Y N 2.640 122.786 120.300 -0.257 0.000 2.352 336 Y HA 0.621 5.171 4.550 -0.000 0.000 0.339 336 Y C -0.391 175.361 175.900 -0.246 0.000 0.992 336 Y CA -1.469 56.504 58.100 -0.212 0.000 1.100 336 Y CB 1.167 39.525 38.460 -0.170 0.000 1.192 336 Y HN 0.302 nan 8.280 nan 0.000 0.458 337 L N 5.734 126.891 121.223 -0.110 0.000 2.356 337 L HA 0.570 4.910 4.340 -0.000 0.000 0.277 337 L C -2.516 174.211 176.870 -0.238 0.000 0.996 337 L CA -2.926 51.783 54.840 -0.217 0.000 0.822 337 L CB 1.592 43.504 42.059 -0.246 0.000 1.256 337 L HN 0.392 nan 8.230 nan 0.000 0.413 338 P HA 0.176 nan 4.420 nan 0.000 0.269 338 P C 1.097 178.272 177.300 -0.209 0.000 1.209 338 P CA -0.202 62.692 63.100 -0.343 0.000 0.776 338 P CB 0.704 32.076 31.700 -0.547 0.000 0.876 339 L N 1.346 122.493 121.223 -0.125 0.000 2.083 339 L HA -0.212 4.127 4.340 -0.000 0.000 0.209 339 L C 2.103 178.927 176.870 -0.078 0.000 1.083 339 L CA 1.698 56.496 54.840 -0.071 0.000 0.752 339 L CB -0.828 41.183 42.059 -0.080 0.000 0.899 339 L HN 0.483 nan 8.230 nan 0.000 0.433 340 E N 0.214 120.364 120.200 -0.085 0.000 2.086 340 E HA -0.252 4.098 4.350 -0.000 0.000 0.205 340 E C 1.802 178.391 176.600 -0.020 0.000 1.027 340 E CA 2.091 58.478 56.400 -0.021 0.000 0.830 340 E CB -0.200 29.513 29.700 0.022 0.000 0.751 340 E HN 0.478 nan 8.360 nan 0.000 0.456 341 V N -1.440 118.429 119.914 -0.075 0.000 3.602 341 V HA 0.137 4.257 4.120 -0.000 0.000 0.289 341 V C 0.058 176.167 176.094 0.026 0.000 1.265 341 V CA -0.296 61.990 62.300 -0.023 0.000 1.202 341 V CB -0.797 30.933 31.823 -0.156 0.000 1.012 341 V HN 0.111 nan 8.190 nan 0.000 0.431 342 C N 1.369 120.674 119.300 0.008 0.000 2.408 342 C HA 0.677 5.136 4.460 -0.000 0.000 0.321 342 C C 0.002 175.011 174.990 0.032 0.000 1.245 342 C CA -0.438 58.597 59.018 0.028 0.000 1.523 342 C CB 0.741 28.485 27.740 0.008 0.000 2.178 342 C HN 0.672 nan 8.230 nan 0.000 0.488 343 N N 1.291 120.011 118.700 0.034 0.000 2.314 343 N HA 0.594 5.334 4.740 -0.000 0.000 0.304 343 N C -0.860 174.642 175.510 -0.014 0.000 1.073 343 N CA -0.423 52.637 53.050 0.016 0.000 0.822 343 N CB 1.092 39.592 38.487 0.022 0.000 1.280 343 N HN 0.547 nan 8.380 nan 0.000 0.489 344 I N 1.825 122.361 120.570 -0.056 0.000 2.452 344 I HA 0.108 4.277 4.170 -0.000 0.000 0.287 344 I C -0.177 175.890 176.117 -0.084 0.000 1.079 344 I CA -0.522 60.705 61.300 -0.122 0.000 1.387 344 I CB 0.582 38.423 38.000 -0.266 0.000 1.404 344 I HN 0.104 nan 8.210 nan 0.000 0.522 345 V N 6.990 126.863 119.914 -0.069 0.000 2.555 345 V HA 0.263 4.382 4.120 -0.000 0.000 0.286 345 V C 0.720 176.779 176.094 -0.059 0.000 1.044 345 V CA -0.493 61.778 62.300 -0.048 0.000 1.026 345 V CB 1.186 32.988 31.823 -0.035 0.000 0.981 345 V HN 0.833 nan 8.190 nan 0.000 0.480 346 A N 4.463 127.256 122.820 -0.044 0.000 2.328 346 A HA 0.689 5.009 4.320 -0.000 0.000 0.284 346 A C 0.768 178.333 177.584 -0.032 0.000 1.160 346 A CA 0.112 52.126 52.037 -0.040 0.000 0.818 346 A CB 0.434 19.418 19.000 -0.027 0.000 1.087 346 A HN 1.052 nan 8.150 nan 0.000 0.504 347 G N 0.591 109.372 108.800 -0.033 0.000 2.636 347 G HA2 0.434 4.394 3.960 -0.000 0.000 0.246 347 G HA3 0.434 4.394 3.960 -0.000 0.000 0.246 347 G C 0.010 174.898 174.900 -0.020 0.000 1.216 347 G CA -0.298 44.786 45.100 -0.027 0.000 0.854 347 G HN 0.780 nan 8.290 nan 0.000 0.572 348 Q N 0.491 120.281 119.800 -0.018 0.000 2.333 348 Q HA 0.176 4.515 4.340 -0.000 0.000 0.365 348 Q C 0.581 176.573 176.000 -0.012 0.000 0.882 348 Q CA -0.416 55.378 55.803 -0.014 0.000 1.124 348 Q CB 1.060 29.790 28.738 -0.014 0.000 1.345 348 Q HN 0.490 nan 8.270 nan 0.000 0.409 349 R N 0.000 120.493 120.500 -0.012 0.000 2.786 349 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 349 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 349 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535