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 3f9z_1_B DATA FIRST_RESID 192 DATA SEQUENCE RKSKAELQSE ERKRIDELIE SGKEEGMKID LIDGKGRGVI ATKQFSRGDF DATA SEQUENCE VVEFHGDLIE ITDAKKREAL YAQDPSTGCY MYYFQYLSKT YCVDATRETN DATA SEQUENCE RLGRLINHSK CGNCQTKLHD IDGVPHLILI ASRDIAAGEE LLYDYGDRSK DATA SEQUENCE ASIEAHPWLK H 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 192 R HA 0.000 nan 4.340 nan 0.000 0.208 192 R C 0.000 176.301 176.300 0.002 0.000 0.893 192 R CA 0.000 56.101 56.100 0.002 0.000 0.921 192 R CB 0.000 30.302 30.300 0.003 0.000 0.687 193 K N 1.004 121.406 120.400 0.003 0.000 2.139 193 K HA 0.697 5.059 4.320 0.071 0.000 0.243 193 K C 0.551 177.153 176.600 0.004 0.000 0.983 193 K CA -0.267 56.022 56.287 0.003 0.000 0.890 193 K CB 1.951 34.453 32.500 0.003 0.000 1.090 193 K HN 0.829 nan 8.250 nan 0.000 0.445 194 S N 0.352 116.054 115.700 0.005 0.000 2.600 194 S HA 0.038 4.550 4.470 0.071 0.000 0.265 194 S C 1.179 175.783 174.600 0.007 0.000 1.325 194 S CA -0.253 57.950 58.200 0.006 0.000 1.002 194 S CB 1.208 64.411 63.200 0.005 0.000 0.921 194 S HN 0.758 nan 8.310 nan 0.000 0.554 195 K N 1.388 121.793 120.400 0.008 0.000 2.044 195 K HA -0.182 4.181 4.320 0.071 0.000 0.210 195 K C 2.254 178.861 176.600 0.011 0.000 1.049 195 K CA 1.619 57.913 56.287 0.010 0.000 0.927 195 K CB -1.005 31.502 32.500 0.011 0.000 0.713 195 K HN 0.789 nan 8.250 nan 0.000 0.443 196 A N 1.440 124.266 122.820 0.009 0.000 1.883 196 A HA -0.235 4.127 4.320 0.071 0.000 0.217 196 A C 1.891 179.480 177.584 0.008 0.000 1.186 196 A CA 1.987 54.029 52.037 0.009 0.000 0.624 196 A CB -0.602 18.402 19.000 0.007 0.000 0.822 196 A HN 0.547 nan 8.150 nan 0.000 0.444 197 E N -0.173 120.031 120.200 0.007 0.000 2.051 197 E HA -0.169 4.223 4.350 0.071 0.000 0.192 197 E C 2.019 178.622 176.600 0.006 0.000 0.991 197 E CA 1.230 57.633 56.400 0.005 0.000 0.799 197 E CB -0.357 29.345 29.700 0.004 0.000 0.748 197 E HN 0.631 nan 8.360 nan 0.000 0.449 198 L N 0.880 122.107 121.223 0.008 0.000 2.046 198 L HA -0.247 4.135 4.340 0.071 0.000 0.208 198 L C 2.659 179.537 176.870 0.013 0.000 1.077 198 L CA 1.363 56.208 54.840 0.009 0.000 0.747 198 L CB -0.427 41.639 42.059 0.011 0.000 0.896 198 L HN 0.183 nan 8.230 nan 0.000 0.432 199 Q N -0.970 118.840 119.800 0.016 0.000 2.050 199 Q HA -0.209 4.173 4.340 0.071 0.000 0.202 199 Q C 2.482 178.494 176.000 0.021 0.000 0.980 199 Q CA 1.809 57.625 55.803 0.021 0.000 0.840 199 Q CB -0.171 28.580 28.738 0.021 0.000 0.898 199 Q HN 0.354 nan 8.270 nan 0.000 0.424 200 S N 0.525 116.234 115.700 0.014 0.000 2.368 200 S HA -0.197 4.316 4.470 0.071 0.000 0.225 200 S C 1.672 176.277 174.600 0.008 0.000 1.030 200 S CA 1.356 59.562 58.200 0.011 0.000 0.999 200 S CB -0.036 63.168 63.200 0.007 0.000 0.844 200 S HN 0.321 nan 8.310 nan 0.000 0.459 201 E N 0.073 120.276 120.200 0.005 0.000 2.106 201 E HA -0.145 4.247 4.350 0.071 0.000 0.192 201 E C 2.095 178.692 176.600 -0.005 0.000 0.984 201 E CA 1.123 57.522 56.400 -0.002 0.000 0.806 201 E CB -0.124 29.574 29.700 -0.003 0.000 0.750 201 E HN 0.454 nan 8.360 nan 0.000 0.458 202 E N 1.491 121.693 120.200 0.005 0.000 2.031 202 E HA -0.218 4.175 4.350 0.071 0.000 0.193 202 E C 1.962 178.567 176.600 0.008 0.000 0.994 202 E CA 1.456 57.860 56.400 0.007 0.000 0.800 202 E CB -0.090 29.624 29.700 0.022 0.000 0.752 202 E HN 0.035 nan 8.360 nan 0.000 0.447 203 R N 0.469 120.991 120.500 0.038 0.000 2.094 203 R HA -0.164 4.219 4.340 0.071 0.000 0.239 203 R C 2.219 178.542 176.300 0.040 0.000 1.137 203 R CA 2.293 58.442 56.100 0.083 0.000 0.943 203 R CB -0.146 30.198 30.300 0.073 0.000 0.850 203 R HN 0.087 nan 8.270 nan 0.000 0.433 204 K N -0.383 120.020 120.400 0.005 0.000 2.097 204 K HA -0.126 4.236 4.320 0.071 0.000 0.206 204 K C 2.300 178.859 176.600 -0.068 0.000 1.049 204 K CA 1.574 57.847 56.287 -0.023 0.000 0.933 204 K CB -0.116 32.372 32.500 -0.020 0.000 0.717 204 K HN 0.208 nan 8.250 nan 0.000 0.442 205 R N 0.589 121.044 120.500 -0.076 0.000 2.073 205 R HA -0.103 4.279 4.340 0.071 0.000 0.234 205 R C 2.273 178.437 176.300 -0.226 0.000 1.134 205 R CA 1.288 57.316 56.100 -0.121 0.000 0.952 205 R CB -0.377 29.869 30.300 -0.089 0.000 0.850 205 R HN 0.129 nan 8.270 nan 0.000 0.433 206 I N 1.583 121.997 120.570 -0.260 0.000 2.127 206 I HA -0.287 3.925 4.170 0.071 0.000 0.241 206 I C 1.733 177.562 176.117 -0.480 0.000 1.075 206 I CA 1.616 62.625 61.300 -0.486 0.000 1.334 206 I CB -1.374 36.335 38.000 -0.486 0.000 1.040 206 I HN 0.126 nan 8.210 nan 0.000 0.405 207 D N 0.625 120.875 120.400 -0.250 0.000 2.149 207 D HA -0.238 4.445 4.640 0.071 0.000 0.194 207 D C 2.157 178.334 176.300 -0.206 0.000 1.001 207 D CA 1.462 55.367 54.000 -0.158 0.000 0.849 207 D CB -0.177 40.601 40.800 -0.036 0.000 0.939 207 D HN 0.307 nan 8.370 nan 0.000 0.449 208 E N 0.232 120.317 120.200 -0.191 0.000 2.106 208 E HA -0.050 4.342 4.350 0.071 0.000 0.192 208 E C 2.212 178.685 176.600 -0.211 0.000 0.984 208 E CA 0.498 56.800 56.400 -0.163 0.000 0.806 208 E CB -0.331 29.291 29.700 -0.129 0.000 0.750 208 E HN 0.282 nan 8.360 nan 0.000 0.458 209 L N -0.198 120.823 121.223 -0.335 0.000 2.093 209 L HA -0.097 4.285 4.340 0.071 0.000 0.208 209 L C 2.404 179.072 176.870 -0.338 0.000 1.085 209 L CA 0.825 55.424 54.840 -0.402 0.000 0.755 209 L CB -0.293 41.283 42.059 -0.806 0.000 0.904 209 L HN 0.184 nan 8.230 nan 0.000 0.435 210 I N -0.498 119.839 120.570 -0.388 0.000 2.179 210 I HA -0.295 3.918 4.170 0.071 0.000 0.242 210 I C 2.667 178.691 176.117 -0.154 0.000 1.088 210 I CA 1.301 62.450 61.300 -0.251 0.000 1.357 210 I CB -0.289 37.475 38.000 -0.394 0.000 1.051 210 I HN 0.325 nan 8.210 nan 0.000 0.409 211 E N 0.921 121.028 120.200 -0.156 0.000 2.058 211 E HA -0.254 4.138 4.350 0.071 0.000 0.194 211 E C 2.303 178.865 176.600 -0.064 0.000 0.997 211 E CA 2.084 58.433 56.400 -0.085 0.000 0.801 211 E CB 0.025 29.678 29.700 -0.077 0.000 0.746 211 E HN 0.532 nan 8.360 nan 0.000 0.450 212 S N -0.925 114.727 115.700 -0.081 0.000 2.402 212 S HA -0.024 4.489 4.470 0.071 0.000 0.229 212 S C 1.747 176.312 174.600 -0.059 0.000 1.021 212 S CA 1.211 59.373 58.200 -0.063 0.000 0.974 212 S CB -0.264 62.896 63.200 -0.066 0.000 0.800 212 S HN 0.524 nan 8.310 nan 0.000 0.484 213 G N 1.153 109.915 108.800 -0.063 0.000 2.148 213 G HA2 -0.295 3.708 3.960 0.071 0.000 0.254 213 G HA3 -0.295 3.708 3.960 0.071 0.000 0.254 213 G C -0.005 174.878 174.900 -0.028 0.000 0.981 213 G CA 0.351 45.413 45.100 -0.063 0.000 0.670 213 G HN 0.633 nan 8.290 nan 0.000 0.528 214 K N 0.861 121.254 120.400 -0.012 0.000 2.447 214 K HA 0.228 4.590 4.320 0.071 0.000 0.281 214 K C 0.219 176.866 176.600 0.079 0.000 1.031 214 K CA 0.481 56.778 56.287 0.016 0.000 1.019 214 K CB 0.132 32.633 32.500 0.003 0.000 0.918 214 K HN 0.460 nan 8.250 nan 0.000 0.476 215 E N 3.837 124.076 120.200 0.066 0.000 3.303 215 E HA 0.078 4.470 4.350 0.071 0.000 0.215 215 E C -0.980 175.676 176.600 0.094 0.000 1.181 215 E CA -0.207 56.248 56.400 0.093 0.000 0.998 215 E CB 0.932 30.657 29.700 0.042 0.000 1.312 215 E HN 0.508 nan 8.360 nan 0.000 0.412 216 E N -0.230 120.044 120.200 0.123 0.000 2.349 216 E HA 0.332 4.725 4.350 0.071 0.000 0.262 216 E C 0.898 177.596 176.600 0.164 0.000 1.088 216 E CA -0.021 56.440 56.400 0.102 0.000 0.899 216 E CB 0.990 30.730 29.700 0.066 0.000 1.044 216 E HN 0.553 nan 8.360 nan 0.000 0.420 217 G N 1.435 110.299 108.800 0.108 0.000 2.136 217 G HA2 -0.280 3.722 3.960 0.071 0.000 0.242 217 G HA3 -0.280 3.722 3.960 0.071 0.000 0.242 217 G C -0.051 174.999 174.900 0.250 0.000 0.989 217 G CA 0.228 45.405 45.100 0.129 0.000 0.682 217 G HN 0.326 nan 8.290 nan 0.000 0.522 218 M N -0.391 119.306 119.600 0.162 0.000 2.446 218 M HA 0.559 5.082 4.480 0.071 0.000 0.294 218 M C -0.226 176.114 176.300 0.067 0.000 1.158 218 M CA -0.834 54.537 55.300 0.119 0.000 0.899 218 M CB 2.627 35.281 32.600 0.090 0.000 1.687 218 M HN 0.302 nan 8.290 nan 0.000 0.455 219 K N 1.905 122.336 120.400 0.053 0.000 2.477 219 K HA 0.744 5.106 4.320 0.071 0.000 0.255 219 K C -1.478 175.137 176.600 0.026 0.000 0.952 219 K CA -0.817 55.490 56.287 0.033 0.000 0.826 219 K CB 2.047 34.564 32.500 0.028 0.000 1.331 219 K HN 0.642 nan 8.250 nan 0.000 0.437 220 I N 1.674 122.255 120.570 0.018 0.000 2.474 220 I HA 0.194 4.407 4.170 0.071 0.000 0.287 220 I C -0.355 175.769 176.117 0.012 0.000 1.048 220 I CA 0.017 61.326 61.300 0.015 0.000 1.383 220 I CB 0.973 38.979 38.000 0.011 0.000 1.412 220 I HN 0.726 nan 8.210 nan 0.000 0.531 221 D N 4.899 125.305 120.400 0.009 0.000 2.570 221 D HA 0.467 5.149 4.640 0.071 0.000 0.244 221 D C -1.078 175.222 176.300 -0.000 0.000 1.178 221 D CA -0.519 53.483 54.000 0.005 0.000 0.881 221 D CB 1.748 42.550 40.800 0.004 0.000 1.453 221 D HN 0.240 nan 8.370 nan 0.000 0.447 222 L N 1.747 122.968 121.223 -0.003 0.000 2.305 222 L HA 0.410 4.793 4.340 0.071 0.000 0.281 222 L C -0.280 176.581 176.870 -0.015 0.000 1.085 222 L CA -0.603 54.232 54.840 -0.008 0.000 0.813 222 L CB 0.757 42.813 42.059 -0.006 0.000 1.157 222 L HN 0.303 nan 8.230 nan 0.000 0.436 223 I N 2.297 122.851 120.570 -0.026 0.000 2.389 223 I HA 0.162 4.375 4.170 0.071 0.000 0.288 223 I C -0.069 176.023 176.117 -0.041 0.000 0.999 223 I CA -0.653 60.626 61.300 -0.035 0.000 1.129 223 I CB 1.448 39.418 38.000 -0.050 0.000 1.288 223 I HN 0.497 nan 8.210 nan 0.000 0.444 224 D N 4.899 125.280 120.400 -0.032 0.000 2.662 224 D HA 0.161 4.843 4.640 0.071 0.000 0.237 224 D C 1.383 177.659 176.300 -0.040 0.000 1.154 224 D CA 1.957 55.940 54.000 -0.028 0.000 0.861 224 D CB 0.492 41.280 40.800 -0.020 0.000 1.146 224 D HN 0.922 nan 8.370 nan 0.000 0.518 225 G N 3.767 112.545 108.800 -0.037 0.000 2.184 225 G HA2 -0.354 3.649 3.960 0.071 0.000 0.264 225 G HA3 -0.354 3.649 3.960 0.071 0.000 0.264 225 G C 1.021 175.861 174.900 -0.100 0.000 0.975 225 G CA 0.729 45.803 45.100 -0.043 0.000 0.642 225 G HN 0.587 nan 8.290 nan 0.000 0.536 226 K N -0.114 120.214 120.400 -0.120 0.000 2.402 226 K HA 0.464 4.826 4.320 0.071 0.000 0.203 226 K C 1.613 178.122 176.600 -0.151 0.000 1.077 226 K CA 0.454 56.620 56.287 -0.201 0.000 1.051 226 K CB 1.219 33.589 32.500 -0.217 0.000 0.907 226 K HN 1.318 nan 8.250 nan 0.000 0.554 227 G N 2.444 111.196 108.800 -0.081 0.000 2.498 227 G HA2 -0.305 3.698 3.960 0.071 0.000 0.251 227 G HA3 -0.305 3.698 3.960 0.071 0.000 0.251 227 G C -0.644 174.238 174.900 -0.029 0.000 1.170 227 G CA -0.428 44.647 45.100 -0.042 0.000 0.944 227 G HN 0.223 nan 8.290 nan 0.000 0.567 228 R N 0.467 120.963 120.500 -0.007 0.000 2.577 228 R HA 0.587 4.970 4.340 0.071 0.000 0.269 228 R C 0.668 176.966 176.300 -0.003 0.000 1.084 228 R CA 0.358 56.460 56.100 0.004 0.000 1.163 228 R CB 0.932 31.248 30.300 0.027 0.000 1.100 228 R HN 1.318 nan 8.270 nan 0.000 0.547 229 G N -0.525 108.277 108.800 0.003 0.000 2.606 229 G HA2 0.459 4.461 3.960 0.071 0.000 0.300 229 G HA3 0.459 4.461 3.960 0.071 0.000 0.300 229 G C -1.762 173.149 174.900 0.018 0.000 1.360 229 G CA -0.556 44.548 45.100 0.007 0.000 0.783 229 G HN 0.348 nan 8.290 nan 0.000 0.484 230 V N 1.186 121.114 119.914 0.023 0.000 2.487 230 V HA 0.523 4.685 4.120 0.071 0.000 0.298 230 V C -0.453 175.653 176.094 0.020 0.000 1.028 230 V CA -0.745 61.570 62.300 0.025 0.000 0.860 230 V CB 1.489 33.331 31.823 0.031 0.000 0.991 230 V HN 0.570 nan 8.190 nan 0.000 0.427 231 I N 3.375 123.961 120.570 0.027 0.000 2.412 231 I HA 0.583 4.795 4.170 0.071 0.000 0.296 231 I C 0.670 176.828 176.117 0.068 0.000 0.987 231 I CA -0.470 60.851 61.300 0.036 0.000 1.180 231 I CB 1.866 39.884 38.000 0.029 0.000 1.340 231 I HN 0.708 nan 8.210 nan 0.000 0.455 232 A N 3.792 126.670 122.820 0.096 0.000 2.440 232 A HA 0.384 4.747 4.320 0.071 0.000 0.251 232 A C 1.003 178.673 177.584 0.142 0.000 1.089 232 A CA -0.039 52.117 52.037 0.199 0.000 0.779 232 A CB -0.008 19.169 19.000 0.294 0.000 1.022 232 A HN 0.874 nan 8.150 nan 0.000 0.492 233 T N -1.125 113.511 114.554 0.137 0.000 3.069 233 T HA 0.293 4.685 4.350 0.071 0.000 0.252 233 T C 0.307 175.014 174.700 0.012 0.000 1.053 233 T CA 0.364 62.500 62.100 0.060 0.000 0.964 233 T CB -0.543 68.351 68.868 0.043 0.000 1.005 233 T HN 0.870 nan 8.240 nan 0.000 0.532 234 K N 0.143 120.535 120.400 -0.013 0.000 2.522 234 K HA 0.456 4.818 4.320 0.071 0.000 0.275 234 K C -1.155 175.353 176.600 -0.154 0.000 1.006 234 K CA -1.132 55.080 56.287 -0.125 0.000 0.890 234 K CB 1.393 33.745 32.500 -0.247 0.000 1.475 234 K HN 0.034 nan 8.250 nan 0.000 0.441 235 Q N 1.168 120.877 119.800 -0.152 0.000 2.332 235 Q HA 0.185 4.567 4.340 0.071 0.000 0.263 235 Q C -1.515 174.340 176.000 -0.241 0.000 0.979 235 Q CA -0.217 55.538 55.803 -0.080 0.000 0.885 235 Q CB 0.390 29.104 28.738 -0.040 0.000 1.218 235 Q HN 0.476 nan 8.270 nan 0.000 0.405 236 F N 1.909 121.864 119.950 0.009 0.000 2.458 236 F HA 0.283 4.853 4.527 0.072 0.000 0.336 236 F C 0.452 176.259 175.800 0.013 0.000 1.114 236 F CA -0.695 57.312 58.000 0.011 0.000 0.987 236 F CB 1.885 40.889 39.000 0.005 0.000 1.130 236 F HN 0.572 nan 8.300 nan 0.000 0.458 237 S N 3.573 119.371 115.700 0.163 0.000 2.610 237 S HA 0.405 4.918 4.470 0.071 0.000 0.273 237 S C 0.067 174.736 174.600 0.115 0.000 1.274 237 S CA -1.018 57.247 58.200 0.107 0.000 1.023 237 S CB 1.126 64.363 63.200 0.062 0.000 0.962 237 S HN 0.756 nan 8.310 nan 0.000 0.523 238 R N 0.522 121.071 120.500 0.081 0.000 2.500 238 R HA 0.211 4.593 4.340 0.071 0.000 0.281 238 R C 1.520 177.861 176.300 0.069 0.000 0.953 238 R CA 1.675 57.815 56.100 0.067 0.000 1.108 238 R CB -0.776 29.554 30.300 0.049 0.000 0.901 238 R HN 1.379 nan 8.270 nan 0.000 0.410 239 G N 3.046 111.884 108.800 0.064 0.000 2.253 239 G HA2 -0.255 3.747 3.960 0.071 0.000 0.251 239 G HA3 -0.255 3.747 3.960 0.071 0.000 0.251 239 G C -0.283 174.672 174.900 0.091 0.000 0.998 239 G CA 0.274 45.414 45.100 0.067 0.000 0.621 239 G HN 0.684 nan 8.290 nan 0.000 0.524 240 D N 0.189 120.661 120.400 0.121 0.000 2.443 240 D HA 0.398 5.080 4.640 0.071 0.000 0.239 240 D C 0.592 177.000 176.300 0.180 0.000 1.136 240 D CA -0.360 53.750 54.000 0.184 0.000 0.879 240 D CB 0.313 41.282 40.800 0.281 0.000 1.195 240 D HN 0.205 nan 8.370 nan 0.000 0.443 241 F N 2.549 122.531 119.950 0.053 0.000 2.608 241 F HA -0.005 4.566 4.527 0.073 0.000 0.380 241 F C 0.783 176.613 175.800 0.050 0.000 1.083 241 F CA 0.123 58.129 58.000 0.010 0.000 1.266 241 F CB 0.502 39.489 39.000 -0.022 0.000 1.076 241 F HN 0.105 nan 8.300 nan 0.000 0.574 242 V N 5.660 125.130 119.914 -0.740 0.000 2.721 242 V HA 0.254 4.417 4.120 0.071 0.000 0.236 242 V C -0.038 175.538 176.094 -0.863 0.000 1.116 242 V CA 0.661 62.535 62.300 -0.710 0.000 1.148 242 V CB 0.667 32.040 31.823 -0.750 0.000 0.886 242 V HN 0.631 nan 8.190 nan 0.000 0.490 243 V N -0.366 118.885 119.914 -1.104 0.000 3.167 243 V HA 0.382 4.545 4.120 0.071 0.000 0.293 243 V C -1.434 174.369 176.094 -0.484 0.000 1.379 243 V CA -0.731 61.171 62.300 -0.664 0.000 1.019 243 V CB 2.240 33.905 31.823 -0.263 0.000 1.115 243 V HN 0.515 nan 8.190 nan 0.000 0.442 244 E N 2.854 123.013 120.200 -0.068 0.000 2.354 244 E HA 0.263 4.655 4.350 0.071 0.000 0.269 244 E C -1.235 175.407 176.600 0.070 0.000 1.036 244 E CA -0.502 55.947 56.400 0.080 0.000 0.876 244 E CB 0.962 30.801 29.700 0.232 0.000 1.009 244 E HN 0.527 nan 8.360 nan 0.000 0.416 245 F N 5.690 125.613 119.950 -0.045 0.000 2.405 245 F HA 0.137 4.702 4.527 0.064 0.000 0.358 245 F C -0.465 175.368 175.800 0.054 0.000 1.151 245 F CA -0.200 57.801 58.000 0.002 0.000 1.161 245 F CB 0.205 39.183 39.000 -0.037 0.000 1.245 245 F HN 0.423 nan 8.300 nan 0.000 0.545 246 H N 4.695 123.567 119.070 -0.331 0.000 2.495 246 H HA 0.691 5.288 4.556 0.068 0.000 0.348 246 H C -0.256 174.936 175.328 -0.227 0.000 1.113 246 H CA 0.119 56.074 56.048 -0.155 0.000 1.195 246 H CB 1.519 31.228 29.762 -0.088 0.000 1.521 246 H HN 0.812 nan 8.280 nan 0.000 0.509 247 G N 3.276 111.890 108.800 -0.311 0.000 2.474 247 G HA2 0.021 4.023 3.960 0.071 0.000 0.234 247 G HA3 0.021 4.023 3.960 0.071 0.000 0.234 247 G C -1.421 173.388 174.900 -0.151 0.000 1.204 247 G CA -0.653 44.370 45.100 -0.128 0.000 0.939 247 G HN 0.482 nan 8.290 nan 0.000 0.491 248 D N 0.957 121.338 120.400 -0.031 0.000 2.316 248 D HA 0.455 5.137 4.640 0.071 0.000 0.245 248 D C -0.224 176.077 176.300 0.001 0.000 1.171 248 D CA -0.124 53.867 54.000 -0.015 0.000 0.856 248 D CB 1.736 42.555 40.800 0.032 0.000 1.090 248 D HN 0.274 nan 8.370 nan 0.000 0.476 249 L N 5.086 126.291 121.223 -0.030 0.000 2.278 249 L HA 0.416 4.799 4.340 0.071 0.000 0.287 249 L C -0.405 176.488 176.870 0.037 0.000 1.072 249 L CA -0.085 54.760 54.840 0.007 0.000 0.819 249 L CB -0.104 41.916 42.059 -0.065 0.000 1.176 249 L HN 0.360 nan 8.230 nan 0.000 0.435 250 I N 0.958 121.575 120.570 0.077 0.000 3.074 250 I HA 0.632 4.844 4.170 0.071 0.000 0.310 250 I C -0.714 175.479 176.117 0.127 0.000 1.153 250 I CA -0.925 60.424 61.300 0.081 0.000 0.993 250 I CB 2.051 40.074 38.000 0.039 0.000 1.237 250 I HN 0.370 nan 8.210 nan 0.000 0.443 251 E N 2.062 122.316 120.200 0.089 0.000 2.314 251 E HA 0.252 4.644 4.350 0.071 0.000 0.262 251 E C 0.696 177.265 176.600 -0.051 0.000 1.093 251 E CA -0.434 55.962 56.400 -0.007 0.000 0.908 251 E CB 2.510 32.195 29.700 -0.024 0.000 1.091 251 E HN 0.802 nan 8.360 nan 0.000 0.425 252 I N 1.108 121.603 120.570 -0.124 0.000 2.163 252 I HA -0.322 3.891 4.170 0.071 0.000 0.243 252 I C 1.711 177.846 176.117 0.031 0.000 1.085 252 I CA 1.579 62.876 61.300 -0.005 0.000 1.347 252 I CB 0.040 38.005 38.000 -0.058 0.000 1.044 252 I HN 0.449 nan 8.210 nan 0.000 0.408 253 T N 0.113 114.656 114.554 -0.020 0.000 2.684 253 T HA -0.247 4.145 4.350 0.071 0.000 0.267 253 T C 1.582 176.284 174.700 0.003 0.000 1.036 253 T CA 1.851 63.944 62.100 -0.011 0.000 1.148 253 T CB -0.469 68.384 68.868 -0.026 0.000 0.863 253 T HN 0.474 nan 8.240 nan 0.000 0.436 254 D N 1.268 121.668 120.400 0.000 0.000 2.123 254 D HA -0.061 4.621 4.640 0.071 0.000 0.196 254 D C 2.253 178.555 176.300 0.003 0.000 0.992 254 D CA 1.392 55.391 54.000 -0.002 0.000 0.833 254 D CB -0.428 40.373 40.800 0.001 0.000 0.954 254 D HN 0.357 nan 8.370 nan 0.000 0.455 255 A N 0.565 123.406 122.820 0.035 0.000 1.877 255 A HA -0.182 4.181 4.320 0.071 0.000 0.216 255 A C 2.198 179.867 177.584 0.142 0.000 1.186 255 A CA 1.699 53.777 52.037 0.069 0.000 0.620 255 A CB -0.475 18.565 19.000 0.066 0.000 0.822 255 A HN 0.237 nan 8.150 nan 0.000 0.443 256 K N -0.138 120.353 120.400 0.152 0.000 2.057 256 K HA -0.147 4.215 4.320 0.071 0.000 0.207 256 K C 2.100 178.716 176.600 0.028 0.000 1.049 256 K CA 1.627 57.974 56.287 0.100 0.000 0.931 256 K CB -0.182 32.345 32.500 0.045 0.000 0.714 256 K HN 0.430 nan 8.250 nan 0.000 0.440 257 K N 0.602 120.999 120.400 -0.004 0.000 2.032 257 K HA -0.146 4.216 4.320 0.071 0.000 0.209 257 K C 2.255 178.793 176.600 -0.102 0.000 1.048 257 K CA 1.363 57.626 56.287 -0.041 0.000 0.927 257 K CB -0.107 32.370 32.500 -0.040 0.000 0.712 257 K HN 0.098 nan 8.250 nan 0.000 0.441 258 R N 0.897 121.305 120.500 -0.154 0.000 2.083 258 R HA -0.159 4.223 4.340 0.071 0.000 0.237 258 R C 2.328 178.301 176.300 -0.544 0.000 1.137 258 R CA 1.493 57.351 56.100 -0.404 0.000 0.951 258 R CB -0.206 29.851 30.300 -0.405 0.000 0.851 258 R HN 0.308 nan 8.270 nan 0.000 0.434 259 E N 0.158 120.250 120.200 -0.179 0.000 2.097 259 E HA -0.225 4.168 4.350 0.071 0.000 0.196 259 E C 1.894 178.519 176.600 0.041 0.000 1.000 259 E CA 1.281 57.713 56.400 0.053 0.000 0.804 259 E CB -0.048 29.765 29.700 0.189 0.000 0.740 259 E HN 0.391 nan 8.360 nan 0.000 0.454 260 A N 0.366 123.181 122.820 -0.009 0.000 1.972 260 A HA -0.153 4.210 4.320 0.071 0.000 0.219 260 A C 2.057 179.643 177.584 0.002 0.000 1.169 260 A CA 1.049 53.090 52.037 0.006 0.000 0.635 260 A CB -0.378 18.617 19.000 -0.008 0.000 0.810 260 A HN 0.211 nan 8.150 nan 0.000 0.446 261 L N -2.400 118.785 121.223 -0.063 0.000 2.162 261 L HA -0.060 4.322 4.340 0.071 0.000 0.205 261 L C 2.412 179.326 176.870 0.073 0.000 1.086 261 L CA 0.616 55.435 54.840 -0.035 0.000 0.778 261 L CB -0.614 41.386 42.059 -0.097 0.000 0.928 261 L HN 0.331 nan 8.230 nan 0.000 0.446 262 Y N 0.684 121.020 120.300 0.059 0.000 2.165 262 Y HA -0.231 4.374 4.550 0.090 0.000 0.286 262 Y C 2.660 178.600 175.900 0.067 0.000 1.155 262 Y CA 0.702 58.844 58.100 0.070 0.000 1.164 262 Y CB -1.157 37.355 38.460 0.088 0.000 0.978 262 Y HN 0.135 nan 8.280 nan 0.000 0.513 263 A N -0.338 122.616 122.820 0.223 0.000 2.121 263 A HA -0.186 4.176 4.320 0.071 0.000 0.218 263 A C 2.051 179.699 177.584 0.108 0.000 1.154 263 A CA 1.135 53.261 52.037 0.147 0.000 0.679 263 A CB -0.626 18.441 19.000 0.111 0.000 0.795 263 A HN 0.552 nan 8.150 nan 0.000 0.458 264 Q N -0.678 119.183 119.800 0.102 0.000 2.364 264 Q HA -0.077 4.305 4.340 0.071 0.000 0.207 264 Q C -0.142 175.906 176.000 0.080 0.000 0.970 264 Q CA 0.890 56.739 55.803 0.076 0.000 0.888 264 Q CB 0.134 28.910 28.738 0.063 0.000 0.951 264 Q HN 0.553 nan 8.270 nan 0.000 0.469 265 D N -0.514 119.948 120.400 0.104 0.000 2.454 265 D HA 0.152 4.834 4.640 0.071 0.000 0.247 265 D C -2.220 174.135 176.300 0.091 0.000 1.129 265 D CA -2.398 51.657 54.000 0.092 0.000 0.877 265 D CB 1.488 42.349 40.800 0.101 0.000 1.082 265 D HN -0.182 nan 8.370 nan 0.000 0.537 266 P HA -0.052 nan 4.420 nan 0.000 0.230 266 P C 1.140 178.485 177.300 0.076 0.000 1.158 266 P CA 0.550 63.696 63.100 0.077 0.000 0.769 266 P CB 0.217 31.953 31.700 0.061 0.000 0.807 267 S N -2.433 113.307 115.700 0.068 0.000 2.522 267 S HA -0.066 4.446 4.470 0.071 0.000 0.227 267 S C 1.655 176.295 174.600 0.068 0.000 0.986 267 S CA 1.032 59.270 58.200 0.064 0.000 0.929 267 S CB -1.565 61.666 63.200 0.053 0.000 0.769 267 S HN 0.061 nan 8.310 nan 0.000 0.529 268 T N 1.742 116.333 114.554 0.061 0.000 2.684 268 T HA 0.305 4.698 4.350 0.071 0.000 0.267 268 T C 1.229 175.974 174.700 0.075 0.000 1.036 268 T CA 1.268 63.383 62.100 0.025 0.000 1.148 268 T CB -1.341 67.508 68.868 -0.032 0.000 0.863 268 T HN 1.222 nan 8.240 nan 0.000 0.436 269 G N -0.573 108.274 108.800 0.078 0.000 2.746 269 G HA2 -0.155 3.848 3.960 0.071 0.000 0.685 269 G HA3 -0.155 3.848 3.960 0.071 0.000 0.685 269 G C -0.483 174.392 174.900 -0.042 0.000 1.350 269 G CA -0.700 44.434 45.100 0.056 0.000 0.837 269 G HN 0.618 nan 8.290 nan 0.000 0.564 270 C N 0.790 119.907 119.300 -0.304 0.000 2.291 270 C HA 0.650 5.153 4.460 0.071 0.000 0.322 270 C C 0.149 174.854 174.990 -0.475 0.000 1.205 270 C CA -0.417 58.455 59.018 -0.243 0.000 1.495 270 C CB -0.480 27.161 27.740 -0.165 0.000 2.127 270 C HN 0.609 nan 8.230 nan 0.000 0.452 271 Y N 1.010 121.320 120.300 0.015 0.000 2.719 271 Y HA 0.388 4.935 4.550 -0.005 0.000 0.251 271 Y C 0.637 176.667 175.900 0.217 0.000 1.159 271 Y CA -0.276 57.889 58.100 0.109 0.000 1.166 271 Y CB -0.010 38.485 38.460 0.058 0.000 1.219 271 Y HN 0.526 nan 8.280 nan 0.000 0.551 272 M N 0.511 120.230 119.600 0.197 0.000 2.238 272 M HA 0.311 4.833 4.480 0.071 0.000 0.350 272 M C -1.585 174.739 176.300 0.039 0.000 1.138 272 M CA -0.686 54.705 55.300 0.152 0.000 1.040 272 M CB 1.520 34.193 32.600 0.121 0.000 1.639 272 M HN 0.036 nan 8.290 nan 0.000 0.451 273 Y N 3.228 123.470 120.300 -0.096 0.000 2.363 273 Y HA 0.428 5.022 4.550 0.073 0.000 0.325 273 Y C -1.505 174.400 175.900 0.009 0.000 0.984 273 Y CA -1.361 56.645 58.100 -0.157 0.000 1.248 273 Y CB 0.676 38.806 38.460 -0.549 0.000 1.116 273 Y HN 0.477 nan 8.280 nan 0.000 0.470 274 Y N 6.139 126.692 120.300 0.423 0.000 2.299 274 Y HA 0.501 5.093 4.550 0.069 0.000 0.326 274 Y C -0.271 175.869 175.900 0.400 0.000 1.164 274 Y CA -0.342 57.934 58.100 0.294 0.000 1.234 274 Y CB 0.884 39.424 38.460 0.133 0.000 1.219 274 Y HN 0.458 nan 8.280 nan 0.000 0.497 275 F N -1.290 118.825 119.950 0.276 0.000 2.678 275 F HA 0.500 5.068 4.527 0.068 0.000 0.308 275 F C -1.589 174.342 175.800 0.219 0.000 1.118 275 F CA -1.452 56.660 58.000 0.186 0.000 0.959 275 F CB 1.267 40.293 39.000 0.043 0.000 1.305 275 F HN 0.322 nan 8.300 nan 0.000 0.443 276 Q N 1.902 121.888 119.800 0.310 0.000 2.261 276 Q HA 0.358 4.741 4.340 0.071 0.000 0.252 276 Q C -1.957 174.322 176.000 0.465 0.000 0.915 276 Q CA -0.719 55.227 55.803 0.238 0.000 0.915 276 Q CB 2.235 31.081 28.738 0.179 0.000 1.204 276 Q HN 0.745 nan 8.270 nan 0.000 0.421 277 Y N 3.824 124.286 120.300 0.271 0.000 2.330 277 Y HA 0.250 4.843 4.550 0.072 0.000 0.324 277 Y C -0.296 175.744 175.900 0.234 0.000 1.093 277 Y CA -0.447 57.836 58.100 0.305 0.000 1.103 277 Y CB 0.245 38.942 38.460 0.396 0.000 1.183 277 Y HN 0.837 nan 8.280 nan 0.000 0.433 278 L N 1.888 122.914 121.223 -0.329 0.000 6.412 278 L HA -0.403 3.979 4.340 0.071 0.000 0.053 278 L C 0.932 177.750 176.870 -0.088 0.000 2.199 278 L CA 1.513 56.188 54.840 -0.274 0.000 1.611 278 L CB -1.602 40.199 42.059 -0.430 0.000 2.801 278 L HN 0.747 nan 8.230 nan 0.000 1.044 279 S N -0.297 115.360 115.700 -0.072 0.000 2.583 279 S HA 0.409 4.921 4.470 0.071 0.000 0.239 279 S C -0.012 174.557 174.600 -0.052 0.000 0.966 279 S CA -0.272 57.901 58.200 -0.045 0.000 0.973 279 S CB 0.095 63.270 63.200 -0.043 0.000 0.794 279 S HN 0.431 nan 8.310 nan 0.000 0.463 280 K N 0.113 120.486 120.400 -0.045 0.000 2.409 280 K HA 0.605 4.968 4.320 0.071 0.000 0.252 280 K C -1.103 175.350 176.600 -0.245 0.000 1.036 280 K CA -0.789 55.390 56.287 -0.179 0.000 0.871 280 K CB 1.808 34.122 32.500 -0.310 0.000 1.374 280 K HN -0.006 nan 8.250 nan 0.000 0.459 281 T N 0.953 115.233 114.554 -0.457 0.000 2.829 281 T HA 0.546 4.938 4.350 0.071 0.000 0.280 281 T C -1.225 173.025 174.700 -0.750 0.000 0.999 281 T CA -0.553 61.306 62.100 -0.401 0.000 0.983 281 T CB 0.418 69.180 68.868 -0.177 0.000 0.968 281 T HN 0.321 nan 8.240 nan 0.000 0.446 282 Y N -0.185 119.799 120.300 -0.527 0.000 2.698 282 Y HA 0.734 5.325 4.550 0.069 0.000 0.332 282 Y C 0.047 175.605 175.900 -0.571 0.000 1.119 282 Y CA -1.046 56.695 58.100 -0.598 0.000 1.109 282 Y CB 1.567 39.519 38.460 -0.846 0.000 1.308 282 Y HN 0.755 nan 8.280 nan 0.000 0.499 283 C N 0.728 119.946 119.300 -0.137 0.000 2.783 283 C HA 0.785 5.287 4.460 0.071 0.000 0.312 283 C C -1.387 173.690 174.990 0.146 0.000 1.182 283 C CA -0.567 58.385 59.018 -0.111 0.000 1.432 283 C CB 0.633 28.091 27.740 -0.471 0.000 1.933 283 C HN 0.558 nan 8.230 nan 0.000 0.473 284 V N 5.008 125.085 119.914 0.271 0.000 2.333 284 V HA 0.304 4.466 4.120 0.071 0.000 0.274 284 V C -0.162 176.101 176.094 0.283 0.000 1.028 284 V CA 0.081 62.546 62.300 0.275 0.000 0.851 284 V CB 1.185 33.237 31.823 0.381 0.000 1.000 284 V HN 0.852 nan 8.190 nan 0.000 0.456 285 D N 4.861 125.364 120.400 0.173 0.000 2.380 285 D HA 0.434 5.117 4.640 0.071 0.000 0.230 285 D C 0.494 176.895 176.300 0.167 0.000 1.154 285 D CA -0.327 53.787 54.000 0.189 0.000 0.859 285 D CB 1.661 42.563 40.800 0.169 0.000 1.045 285 D HN 0.590 nan 8.370 nan 0.000 0.495 286 A N 3.292 126.240 122.820 0.213 0.000 2.684 286 A HA 0.180 4.543 4.320 0.071 0.000 0.288 286 A C 1.611 179.179 177.584 -0.027 0.000 1.337 286 A CA -0.331 51.735 52.037 0.048 0.000 0.946 286 A CB -0.148 18.762 19.000 -0.150 0.000 1.093 286 A HN 0.536 nan 8.150 nan 0.000 0.543 287 T N -0.092 114.464 114.554 0.003 0.000 2.746 287 T HA -0.105 4.287 4.350 0.071 0.000 0.267 287 T C 1.261 175.794 174.700 -0.279 0.000 1.039 287 T CA 0.995 63.001 62.100 -0.157 0.000 1.142 287 T CB -0.236 68.510 68.868 -0.203 0.000 0.866 287 T HN 0.649 nan 8.240 nan 0.000 0.444 288 R N 2.338 122.755 120.500 -0.138 0.000 2.585 288 R HA -0.019 4.364 4.340 0.071 0.000 0.275 288 R C -0.351 175.837 176.300 -0.186 0.000 1.018 288 R CA 0.165 56.191 56.100 -0.124 0.000 1.072 288 R CB 0.335 30.608 30.300 -0.046 0.000 0.953 288 R HN 0.197 nan 8.270 nan 0.000 0.419 289 E N 3.102 123.197 120.200 -0.175 0.000 2.223 289 E HA 0.072 4.464 4.350 0.071 0.000 0.282 289 E C -0.197 176.337 176.600 -0.110 0.000 1.046 289 E CA 0.176 56.471 56.400 -0.174 0.000 0.857 289 E CB 1.517 31.131 29.700 -0.144 0.000 1.055 289 E HN 0.741 nan 8.360 nan 0.000 0.409 290 T N -0.266 114.222 114.554 -0.109 0.000 2.742 290 T HA 0.324 4.716 4.350 0.071 0.000 0.282 290 T C 0.693 175.349 174.700 -0.073 0.000 1.025 290 T CA -0.855 61.199 62.100 -0.076 0.000 1.020 290 T CB 0.858 69.686 68.868 -0.067 0.000 1.317 290 T HN 0.147 nan 8.240 nan 0.000 0.538 291 N N 0.265 118.926 118.700 -0.064 0.000 2.398 291 N HA 0.073 4.856 4.740 0.071 0.000 0.188 291 N C 0.011 175.482 175.510 -0.065 0.000 1.122 291 N CA 0.021 53.037 53.050 -0.057 0.000 0.866 291 N CB -0.057 38.401 38.487 -0.048 0.000 0.970 291 N HN 0.292 nan 8.380 nan 0.000 0.462 292 R N 0.825 121.274 120.500 -0.085 0.000 2.438 292 R HA 0.169 4.551 4.340 0.071 0.000 0.287 292 R C 1.440 177.695 176.300 -0.074 0.000 1.077 292 R CA -0.159 55.883 56.100 -0.097 0.000 1.034 292 R CB 0.748 30.972 30.300 -0.127 0.000 0.993 292 R HN 0.131 nan 8.270 nan 0.000 0.459 293 L N 1.279 122.469 121.223 -0.054 0.000 2.416 293 L HA 0.095 4.478 4.340 0.071 0.000 0.216 293 L C 2.176 179.041 176.870 -0.008 0.000 1.098 293 L CA 0.869 55.695 54.840 -0.023 0.000 0.840 293 L CB -0.201 41.852 42.059 -0.009 0.000 0.981 293 L HN 0.813 nan 8.230 nan 0.000 0.462 294 G N 1.494 110.269 108.800 -0.041 0.000 2.442 294 G HA2 -0.270 3.733 3.960 0.071 0.000 0.219 294 G HA3 -0.270 3.733 3.960 0.071 0.000 0.219 294 G C 1.640 176.593 174.900 0.088 0.000 1.141 294 G CA 0.763 45.873 45.100 0.017 0.000 0.763 294 G HN 0.467 nan 8.290 nan 0.000 0.554 295 R N 0.251 120.654 120.500 -0.161 0.000 2.249 295 R HA 0.083 4.466 4.340 0.071 0.000 0.230 295 R C 1.789 178.246 176.300 0.262 0.000 1.121 295 R CA 1.030 57.118 56.100 -0.019 0.000 0.997 295 R CB -0.529 29.682 30.300 -0.148 0.000 0.867 295 R HN 0.402 nan 8.270 nan 0.000 0.465 296 L N 1.082 122.411 121.223 0.177 0.000 2.592 296 L HA 0.287 4.670 4.340 0.071 0.000 0.227 296 L C 0.730 177.708 176.870 0.180 0.000 1.127 296 L CA -0.252 54.694 54.840 0.178 0.000 0.884 296 L CB 0.060 42.177 42.059 0.097 0.000 1.065 296 L HN 0.092 nan 8.230 nan 0.000 0.457 297 I N 0.807 121.535 120.570 0.263 0.000 2.496 297 I HA 0.037 4.249 4.170 0.071 0.000 0.285 297 I C 0.295 176.563 176.117 0.252 0.000 1.080 297 I CA -0.109 61.353 61.300 0.270 0.000 1.404 297 I CB 0.559 38.798 38.000 0.398 0.000 1.403 297 I HN 0.191 nan 8.210 nan 0.000 0.539 298 N N 3.653 122.387 118.700 0.057 0.000 2.379 298 N HA 0.153 4.936 4.740 0.071 0.000 0.260 298 N C -0.524 174.747 175.510 -0.398 0.000 1.254 298 N CA -0.418 52.550 53.050 -0.136 0.000 0.958 298 N CB 0.485 38.844 38.487 -0.213 0.000 1.208 298 N HN 0.527 nan 8.380 nan 0.000 0.532 299 H N -1.064 117.482 119.070 -0.874 0.000 2.487 299 H HA 0.469 5.066 4.556 0.067 0.000 0.333 299 H C -0.930 174.135 175.328 -0.438 0.000 1.114 299 H CA -0.092 55.336 56.048 -1.033 0.000 1.310 299 H CB 0.737 29.709 29.762 -1.316 0.000 1.462 299 H HN 0.287 nan 8.280 nan 0.000 0.516 300 S N 3.021 118.094 115.700 -1.045 0.000 2.543 300 S HA 0.214 4.726 4.470 0.071 0.000 0.271 300 S C 0.182 174.358 174.600 -0.706 0.000 1.148 300 S CA -0.895 56.834 58.200 -0.786 0.000 0.914 300 S CB 1.152 64.160 63.200 -0.321 0.000 1.096 300 S HN 0.856 nan 8.310 nan 0.000 0.471 301 K N 1.186 121.327 120.400 -0.433 0.000 2.439 301 K HA 0.041 4.404 4.320 0.071 0.000 0.197 301 K C 0.673 177.239 176.600 -0.058 0.000 1.041 301 K CA 1.062 57.278 56.287 -0.119 0.000 0.970 301 K CB -0.271 32.240 32.500 0.019 0.000 0.773 301 K HN 0.695 nan 8.250 nan 0.000 0.479 302 C N -1.799 117.453 119.300 -0.080 0.000 2.955 302 C HA 0.492 4.994 4.460 0.071 0.000 0.229 302 C C 0.974 175.935 174.990 -0.047 0.000 1.842 302 C CA -1.478 57.518 59.018 -0.037 0.000 1.539 302 C CB -0.683 27.045 27.740 -0.020 0.000 2.869 302 C HN 0.226 nan 8.230 nan 0.000 0.503 303 G N 2.256 111.020 108.800 -0.060 0.000 2.485 303 G HA2 0.365 4.368 3.960 0.071 0.000 0.260 303 G HA3 0.365 4.368 3.960 0.071 0.000 0.260 303 G C 0.623 175.520 174.900 -0.005 0.000 1.459 303 G CA 0.380 45.453 45.100 -0.044 0.000 1.060 303 G HN 0.638 nan 8.290 nan 0.000 0.546 304 N N -2.597 116.107 118.700 0.008 0.000 2.143 304 N HA 0.157 4.939 4.740 0.071 0.000 0.222 304 N C -0.336 175.177 175.510 0.005 0.000 1.264 304 N CA -0.345 52.710 53.050 0.008 0.000 0.897 304 N CB 0.103 38.590 38.487 -0.000 0.000 1.092 304 N HN 0.304 nan 8.380 nan 0.000 0.516 305 C N 0.251 119.573 119.300 0.036 0.000 2.614 305 C HA 0.643 5.145 4.460 0.071 0.000 0.320 305 C C -0.639 174.393 174.990 0.072 0.000 1.200 305 C CA -0.763 58.268 59.018 0.021 0.000 1.700 305 C CB 1.663 29.407 27.740 0.006 0.000 2.275 305 C HN 0.435 nan 8.230 nan 0.000 0.492 306 Q N 0.778 120.590 119.800 0.019 0.000 2.337 306 Q HA 0.469 4.851 4.340 0.071 0.000 0.270 306 Q C -0.981 174.999 176.000 -0.034 0.000 1.043 306 Q CA -0.085 55.741 55.803 0.039 0.000 0.794 306 Q CB 1.671 30.433 28.738 0.039 0.000 1.281 306 Q HN 0.800 nan 8.270 nan 0.000 0.446 307 T N 3.975 118.506 114.554 -0.038 0.000 2.832 307 T HA 0.331 4.723 4.350 0.071 0.000 0.296 307 T C -0.520 174.126 174.700 -0.090 0.000 0.968 307 T CA -0.257 61.761 62.100 -0.137 0.000 1.107 307 T CB 0.460 69.212 68.868 -0.193 0.000 0.916 307 T HN 0.532 nan 8.240 nan 0.000 0.517 308 K N 2.754 123.088 120.400 -0.109 0.000 2.375 308 K HA 0.589 4.951 4.320 0.071 0.000 0.249 308 K C -1.200 175.344 176.600 -0.093 0.000 0.942 308 K CA -1.025 55.229 56.287 -0.054 0.000 0.806 308 K CB 1.610 34.117 32.500 0.011 0.000 1.227 308 K HN 0.440 nan 8.250 nan 0.000 0.430 309 L N 3.440 124.625 121.223 -0.064 0.000 2.278 309 L HA 0.238 4.620 4.340 0.071 0.000 0.287 309 L C -1.025 175.855 176.870 0.017 0.000 1.072 309 L CA -0.534 54.252 54.840 -0.091 0.000 0.819 309 L CB 0.219 42.258 42.059 -0.034 0.000 1.176 309 L HN 0.790 nan 8.230 nan 0.000 0.435 310 H N 3.765 122.793 119.070 -0.069 0.000 2.638 310 H HA 0.202 4.800 4.556 0.071 0.000 0.303 310 H C -0.641 174.685 175.328 -0.004 0.000 1.034 310 H CA -0.590 55.450 56.048 -0.013 0.000 1.225 310 H CB 0.716 30.480 29.762 0.002 0.000 1.394 310 H HN 0.511 nan 8.280 nan 0.000 0.477 311 D N 5.069 125.331 120.400 -0.231 0.000 2.383 311 D HA 0.089 4.772 4.640 0.071 0.000 0.252 311 D C -0.317 175.904 176.300 -0.131 0.000 1.166 311 D CA 0.032 53.949 54.000 -0.139 0.000 0.879 311 D CB 0.501 41.281 40.800 -0.033 0.000 1.164 311 D HN 0.579 nan 8.370 nan 0.000 0.462 312 I N 3.031 123.622 120.570 0.034 0.000 2.420 312 I HA 0.062 4.274 4.170 0.071 0.000 0.282 312 I C 0.179 176.324 176.117 0.046 0.000 1.019 312 I CA -0.641 60.687 61.300 0.046 0.000 1.130 312 I CB 1.347 39.403 38.000 0.094 0.000 1.262 312 I HN 0.322 nan 8.210 nan 0.000 0.454 313 D N 5.488 125.902 120.400 0.023 0.000 2.686 313 D HA -0.204 4.478 4.640 0.071 0.000 0.235 313 D C 1.147 177.472 176.300 0.041 0.000 1.160 313 D CA 1.679 55.697 54.000 0.030 0.000 0.645 313 D CB -0.656 40.161 40.800 0.028 0.000 1.039 313 D HN 1.110 nan 8.370 nan 0.000 0.423 314 G N -1.859 106.977 108.800 0.061 0.000 2.162 314 G HA2 -0.256 3.746 3.960 0.071 0.000 0.260 314 G HA3 -0.256 3.746 3.960 0.071 0.000 0.260 314 G C 0.334 175.260 174.900 0.044 0.000 0.976 314 G CA 0.233 45.402 45.100 0.115 0.000 0.655 314 G HN 0.902 nan 8.290 nan 0.000 0.533 315 V N 2.804 122.689 119.914 -0.048 0.000 2.370 315 V HA 0.504 4.666 4.120 0.071 0.000 0.283 315 V C -1.619 174.259 176.094 -0.360 0.000 1.023 315 V CA -1.653 60.528 62.300 -0.198 0.000 0.857 315 V CB 1.840 33.582 31.823 -0.135 0.000 0.985 315 V HN 0.193 nan 8.190 nan 0.000 0.443 316 P HA 0.275 nan 4.420 nan 0.000 0.276 316 P C -0.862 176.061 177.300 -0.628 0.000 1.230 316 P CA -0.004 62.673 63.100 -0.705 0.000 0.776 316 P CB 0.552 31.721 31.700 -0.885 0.000 0.888 317 H N 2.338 121.224 119.070 -0.306 0.000 2.538 317 H HA 0.377 4.974 4.556 0.070 0.000 0.353 317 H C -0.189 174.953 175.328 -0.311 0.000 1.109 317 H CA -0.834 55.072 56.048 -0.237 0.000 1.192 317 H CB 1.875 31.600 29.762 -0.062 0.000 1.555 317 H HN 0.294 nan 8.280 nan 0.000 0.518 318 L N 5.210 126.268 121.223 -0.274 0.000 2.257 318 L HA 0.383 4.765 4.340 0.071 0.000 0.290 318 L C 0.431 177.218 176.870 -0.137 0.000 1.044 318 L CA -0.490 54.124 54.840 -0.377 0.000 0.810 318 L CB 0.580 42.264 42.059 -0.624 0.000 1.193 318 L HN 0.429 nan 8.230 nan 0.000 0.425 319 I N 1.107 121.613 120.570 -0.107 0.000 2.693 319 I HA 0.513 4.726 4.170 0.071 0.000 0.303 319 I C -0.913 175.100 176.117 -0.173 0.000 1.025 319 I CA -0.903 60.355 61.300 -0.070 0.000 1.086 319 I CB 2.233 40.285 38.000 0.086 0.000 1.268 319 I HN 0.410 nan 8.210 nan 0.000 0.440 320 L N 5.506 126.566 121.223 -0.271 0.000 2.264 320 L HA 0.503 4.886 4.340 0.071 0.000 0.289 320 L C -0.482 176.210 176.870 -0.295 0.000 1.044 320 L CA -0.642 54.026 54.840 -0.286 0.000 0.807 320 L CB 1.505 43.380 42.059 -0.307 0.000 1.192 320 L HN 0.498 nan 8.230 nan 0.000 0.425 321 I N 2.814 123.284 120.570 -0.167 0.000 2.530 321 I HA 0.346 4.558 4.170 0.071 0.000 0.297 321 I C 0.523 176.590 176.117 -0.084 0.000 1.011 321 I CA -0.588 60.651 61.300 -0.102 0.000 1.107 321 I CB 2.009 39.999 38.000 -0.016 0.000 1.285 321 I HN 0.550 nan 8.210 nan 0.000 0.436 322 A N 4.001 126.781 122.820 -0.067 0.000 2.491 322 A HA 0.242 4.604 4.320 0.071 0.000 0.261 322 A C 1.098 178.686 177.584 0.007 0.000 1.101 322 A CA 0.114 52.129 52.037 -0.038 0.000 0.772 322 A CB 0.023 19.034 19.000 0.018 0.000 1.043 322 A HN 0.854 nan 8.150 nan 0.000 0.501 323 S N 1.981 117.687 115.700 0.009 0.000 2.558 323 S HA 0.180 4.693 4.470 0.071 0.000 0.217 323 S C 0.644 175.262 174.600 0.030 0.000 0.975 323 S CA 0.263 58.478 58.200 0.024 0.000 0.912 323 S CB -0.235 62.982 63.200 0.029 0.000 0.776 323 S HN 0.967 nan 8.310 nan 0.000 0.526 324 R N -0.562 119.957 120.500 0.032 0.000 2.716 324 R HA 0.492 4.874 4.340 0.071 0.000 0.271 324 R C -2.248 174.084 176.300 0.052 0.000 1.028 324 R CA -0.989 55.133 56.100 0.038 0.000 0.883 324 R CB -0.110 30.208 30.300 0.030 0.000 1.250 324 R HN -0.154 nan 8.270 nan 0.000 0.465 325 D N 1.180 121.613 120.400 0.055 0.000 2.525 325 D HA 0.134 4.817 4.640 0.071 0.000 0.235 325 D C -0.173 176.173 176.300 0.078 0.000 1.137 325 D CA 0.657 54.701 54.000 0.072 0.000 0.868 325 D CB 0.474 41.306 40.800 0.054 0.000 1.180 325 D HN 0.329 nan 8.370 nan 0.000 0.465 326 I N 1.466 122.109 120.570 0.121 0.000 2.406 326 I HA 0.435 4.647 4.170 0.071 0.000 0.290 326 I C 0.302 176.501 176.117 0.136 0.000 0.999 326 I CA -1.026 60.350 61.300 0.128 0.000 1.124 326 I CB 1.766 39.862 38.000 0.160 0.000 1.289 326 I HN 0.280 nan 8.210 nan 0.000 0.441 327 A N 4.603 127.476 122.820 0.090 0.000 2.302 327 A HA 0.767 5.130 4.320 0.071 0.000 0.285 327 A C 0.423 178.056 177.584 0.081 0.000 1.105 327 A CA -0.487 51.591 52.037 0.068 0.000 0.816 327 A CB 0.694 19.719 19.000 0.041 0.000 1.067 327 A HN 0.864 nan 8.150 nan 0.000 0.489 328 A N 0.395 123.250 122.820 0.057 0.000 2.584 328 A HA 0.445 4.807 4.320 0.071 0.000 0.239 328 A C 1.578 179.189 177.584 0.045 0.000 1.043 328 A CA 1.080 53.148 52.037 0.052 0.000 0.756 328 A CB -0.849 18.163 19.000 0.020 0.000 0.963 328 A HN 2.742 nan 8.150 nan 0.000 0.511 329 G N 1.513 110.343 108.800 0.051 0.000 2.232 329 G HA2 -0.183 3.819 3.960 0.071 0.000 0.226 329 G HA3 -0.183 3.819 3.960 0.071 0.000 0.226 329 G C 0.095 175.014 174.900 0.032 0.000 0.996 329 G CA 0.243 45.364 45.100 0.035 0.000 0.626 329 G HN 0.859 nan 8.290 nan 0.000 0.509 330 E N 1.283 121.507 120.200 0.041 0.000 2.392 330 E HA 0.290 4.683 4.350 0.071 0.000 0.264 330 E C 0.269 176.883 176.600 0.023 0.000 1.024 330 E CA -0.167 56.250 56.400 0.029 0.000 0.903 330 E CB 0.888 30.609 29.700 0.036 0.000 0.963 330 E HN 0.486 nan 8.360 nan 0.000 0.432 331 E N 3.351 123.554 120.200 0.005 0.000 2.344 331 E HA 0.049 4.441 4.350 0.071 0.000 0.270 331 E C -0.550 176.045 176.600 -0.009 0.000 1.021 331 E CA -0.379 56.019 56.400 -0.004 0.000 0.887 331 E CB 0.537 30.225 29.700 -0.020 0.000 0.997 331 E HN 0.346 nan 8.360 nan 0.000 0.429 332 L N 5.666 126.884 121.223 -0.009 0.000 2.455 332 L HA 0.214 4.597 4.340 0.071 0.000 0.272 332 L C -0.124 176.760 176.870 0.023 0.000 1.174 332 L CA 0.160 54.993 54.840 -0.011 0.000 0.869 332 L CB 0.048 42.086 42.059 -0.035 0.000 1.130 332 L HN 0.467 nan 8.230 nan 0.000 0.474 333 L N 4.228 125.471 121.223 0.034 0.000 2.472 333 L HA 0.542 4.924 4.340 0.071 0.000 0.260 333 L C -0.961 175.970 176.870 0.102 0.000 0.963 333 L CA -0.820 54.022 54.840 0.003 0.000 0.829 333 L CB 2.081 44.079 42.059 -0.103 0.000 1.348 333 L HN 0.506 nan 8.230 nan 0.000 0.408 334 Y N -1.381 118.924 120.300 0.009 0.000 2.669 334 Y HA 0.621 5.213 4.550 0.070 0.000 0.335 334 Y C -1.052 174.882 175.900 0.057 0.000 1.116 334 Y CA -1.326 56.802 58.100 0.046 0.000 1.081 334 Y CB 1.150 39.686 38.460 0.128 0.000 1.297 334 Y HN 0.414 nan 8.280 nan 0.000 0.484 335 D N 0.920 121.460 120.400 0.233 0.000 2.339 335 D HA 0.101 4.784 4.640 0.071 0.000 0.241 335 D C 0.178 176.759 176.300 0.467 0.000 1.183 335 D CA -0.003 54.122 54.000 0.209 0.000 0.859 335 D CB 0.339 41.259 40.800 0.200 0.000 1.067 335 D HN 0.594 nan 8.370 nan 0.000 0.484 336 Y N 2.505 122.980 120.300 0.291 0.000 2.333 336 Y HA 0.010 4.594 4.550 0.057 0.000 0.290 336 Y C 2.268 178.182 175.900 0.022 0.000 1.144 336 Y CA 1.067 59.179 58.100 0.020 0.000 1.228 336 Y CB -0.487 37.901 38.460 -0.120 0.000 0.985 336 Y HN 0.718 nan 8.280 nan 0.000 0.542 337 G N -0.112 108.838 108.800 0.249 0.000 2.141 337 G HA2 -0.255 3.747 3.960 0.071 0.000 0.242 337 G HA3 -0.255 3.747 3.960 0.071 0.000 0.242 337 G C -0.227 174.717 174.900 0.074 0.000 0.982 337 G CA 0.246 45.444 45.100 0.163 0.000 0.662 337 G HN 0.359 nan 8.290 nan 0.000 0.527 338 D N 0.027 120.435 120.400 0.013 0.000 2.396 338 D HA 0.492 5.175 4.640 0.071 0.000 0.225 338 D C 1.462 177.714 176.300 -0.080 0.000 1.121 338 D CA -0.776 53.195 54.000 -0.049 0.000 0.853 338 D CB 0.460 41.205 40.800 -0.092 0.000 1.043 338 D HN 0.122 nan 8.370 nan 0.000 0.500 339 R N 1.835 122.304 120.500 -0.052 0.000 2.362 339 R HA 0.092 4.475 4.340 0.071 0.000 0.227 339 R C 0.631 176.890 176.300 -0.068 0.000 0.905 339 R CA -0.241 55.826 56.100 -0.055 0.000 1.067 339 R CB -0.326 29.959 30.300 -0.025 0.000 1.078 339 R HN 0.250 nan 8.270 nan 0.000 0.516 340 S N 0.996 116.651 115.700 -0.075 0.000 2.549 340 S HA 0.071 4.583 4.470 0.071 0.000 0.283 340 S C 1.122 175.675 174.600 -0.080 0.000 1.320 340 S CA -0.241 57.917 58.200 -0.070 0.000 1.058 340 S CB 1.049 64.209 63.200 -0.067 0.000 0.882 340 S HN 0.066 nan 8.310 nan 0.000 0.498 341 K N 3.908 124.268 120.400 -0.068 0.000 2.074 341 K HA -0.109 4.253 4.320 0.071 0.000 0.209 341 K C 2.239 178.794 176.600 -0.076 0.000 1.048 341 K CA 1.833 58.077 56.287 -0.072 0.000 0.926 341 K CB -0.472 31.994 32.500 -0.057 0.000 0.713 341 K HN 0.731 nan 8.250 nan 0.000 0.444 342 A N 0.092 122.875 122.820 -0.062 0.000 1.969 342 A HA -0.139 4.223 4.320 0.071 0.000 0.218 342 A C 2.150 179.702 177.584 -0.053 0.000 1.169 342 A CA 1.925 53.929 52.037 -0.054 0.000 0.635 342 A CB -0.492 18.485 19.000 -0.038 0.000 0.810 342 A HN 0.215 nan 8.150 nan 0.000 0.445 343 S N -0.145 115.521 115.700 -0.057 0.000 2.357 343 S HA -0.058 4.454 4.470 0.071 0.000 0.221 343 S C 1.802 176.338 174.600 -0.107 0.000 1.031 343 S CA 1.356 59.534 58.200 -0.037 0.000 0.982 343 S CB -0.447 62.694 63.200 -0.099 0.000 0.853 343 S HN 0.556 nan 8.310 nan 0.000 0.458 344 I N 1.491 121.957 120.570 -0.173 0.000 2.286 344 I HA -0.187 4.025 4.170 0.071 0.000 0.248 344 I C 2.643 178.633 176.117 -0.212 0.000 1.115 344 I CA 1.333 62.491 61.300 -0.236 0.000 1.392 344 I CB -0.377 37.503 38.000 -0.201 0.000 1.065 344 I HN 0.279 nan 8.210 nan 0.000 0.418 345 E N 1.787 121.893 120.200 -0.157 0.000 2.077 345 E HA -0.207 4.186 4.350 0.071 0.000 0.193 345 E C 2.058 178.543 176.600 -0.192 0.000 0.989 345 E CA 1.852 58.166 56.400 -0.144 0.000 0.800 345 E CB -0.137 29.500 29.700 -0.104 0.000 0.746 345 E HN 0.419 nan 8.360 nan 0.000 0.452 346 A N -0.512 122.166 122.820 -0.236 0.000 2.072 346 A HA -0.013 4.349 4.320 0.071 0.000 0.216 346 A C 0.410 177.530 177.584 -0.772 0.000 1.156 346 A CA 0.814 52.594 52.037 -0.428 0.000 0.701 346 A CB -0.145 18.614 19.000 -0.402 0.000 0.816 346 A HN 0.371 nan 8.150 nan 0.000 0.458 347 H N -1.557 117.313 119.070 -0.334 0.000 2.429 347 H HA 0.201 4.794 4.556 0.063 0.000 0.231 347 H C -2.318 172.463 175.328 -0.912 0.000 1.416 347 H CA -1.515 54.130 56.048 -0.672 0.000 1.443 347 H CB 0.634 29.854 29.762 -0.904 0.000 1.591 347 H HN 0.184 nan 8.280 nan 0.000 0.507 348 P HA -0.206 nan 4.420 nan 0.000 0.217 348 P C 1.857 178.999 177.300 -0.264 0.000 1.148 348 P CA 1.412 64.343 63.100 -0.282 0.000 0.834 348 P CB -0.115 31.528 31.700 -0.095 0.000 0.783 349 W N -1.070 120.224 121.300 -0.011 0.000 2.468 349 W HA -0.033 4.682 4.660 0.092 0.000 0.262 349 W C 1.085 177.594 176.519 -0.016 0.000 1.241 349 W CA 0.252 57.605 57.345 0.012 0.000 1.232 349 W CB -1.709 27.764 29.460 0.021 0.000 1.124 349 W HN -0.032 nan 8.180 nan 0.000 0.597 350 L N 1.286 122.183 121.223 -0.543 0.000 2.353 350 L HA -0.143 4.239 4.340 0.071 0.000 0.220 350 L C 2.594 179.361 176.870 -0.172 0.000 1.133 350 L CA 1.325 55.850 54.840 -0.526 0.000 0.798 350 L CB -0.523 41.089 42.059 -0.745 0.000 0.922 350 L HN -0.060 nan 8.230 nan 0.000 0.445 351 K N -1.405 118.857 120.400 -0.229 0.000 2.288 351 K HA -0.037 4.326 4.320 0.071 0.000 0.201 351 K C 0.422 176.836 176.600 -0.310 0.000 1.048 351 K CA 0.562 56.653 56.287 -0.327 0.000 0.956 351 K CB 0.137 32.311 32.500 -0.542 0.000 0.746 351 K HN 0.317 nan 8.250 nan 0.000 0.461 352 H N 0.000 119.139 119.070 0.116 0.000 2.539 352 H HA 0.000 4.597 4.556 0.069 0.000 0.296 352 H CA 0.000 56.094 56.048 0.077 0.000 1.023 352 H CB 0.000 29.799 29.762 0.061 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496