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 2bqz_1_A DATA FIRST_RESID 192 DATA SEQUENCE RKSKAELQSE ERKRIDELIE SGKEEGMKID LIDGKGRGVI ATKQFSRGDF DATA SEQUENCE VVEYHGDLIE 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 0.000 176.303 176.300 0.004 0.000 0.893 192 R CA 0.000 56.103 56.100 0.004 0.000 0.921 192 R CB 0.000 30.302 30.300 0.003 0.000 0.687 193 K N 2.664 123.067 120.400 0.005 0.000 2.167 193 K HA 0.100 4.694 4.320 0.456 0.000 0.275 193 K C 0.377 176.982 176.600 0.007 0.000 1.103 193 K CA 0.214 56.505 56.287 0.006 0.000 0.963 193 K CB 0.945 33.449 32.500 0.007 0.000 1.243 193 K HN 0.176 nan 8.250 nan 0.000 0.407 194 S N 1.520 117.224 115.700 0.007 0.000 2.592 194 S HA -0.050 4.694 4.470 0.456 0.000 0.256 194 S C 1.419 176.024 174.600 0.010 0.000 1.369 194 S CA -0.026 58.178 58.200 0.008 0.000 0.984 194 S CB 0.997 64.201 63.200 0.007 0.000 0.919 194 S HN 0.635 nan 8.310 nan 0.000 0.576 195 K N 0.774 121.181 120.400 0.011 0.000 2.002 195 K HA -0.067 4.527 4.320 0.456 0.000 0.209 195 K C 2.395 179.004 176.600 0.014 0.000 1.048 195 K CA 1.368 57.663 56.287 0.013 0.000 0.930 195 K CB -1.048 31.460 32.500 0.013 0.000 0.714 195 K HN 0.749 nan 8.250 nan 0.000 0.438 196 A N 1.402 124.230 122.820 0.012 0.000 1.908 196 A HA -0.204 4.389 4.320 0.456 0.000 0.218 196 A C 1.982 179.573 177.584 0.012 0.000 1.181 196 A CA 1.818 53.862 52.037 0.012 0.000 0.627 196 A CB -0.533 18.473 19.000 0.010 0.000 0.818 196 A HN 0.417 nan 8.150 nan 0.000 0.445 197 E N -0.280 119.926 120.200 0.010 0.000 2.106 197 E HA -0.095 4.529 4.350 0.456 0.000 0.192 197 E C 2.066 178.672 176.600 0.011 0.000 0.984 197 E CA 0.790 57.196 56.400 0.009 0.000 0.806 197 E CB -0.308 29.397 29.700 0.007 0.000 0.750 197 E HN 0.672 nan 8.360 nan 0.000 0.458 198 L N 0.839 122.070 121.223 0.013 0.000 2.083 198 L HA -0.219 4.394 4.340 0.456 0.000 0.209 198 L C 2.631 179.513 176.870 0.020 0.000 1.083 198 L CA 1.160 56.009 54.840 0.015 0.000 0.752 198 L CB -0.247 41.821 42.059 0.016 0.000 0.899 198 L HN 0.133 nan 8.230 nan 0.000 0.433 199 Q N -0.602 119.211 119.800 0.022 0.000 2.046 199 Q HA -0.171 4.443 4.340 0.456 0.000 0.200 199 Q C 2.480 178.497 176.000 0.030 0.000 0.975 199 Q CA 1.900 57.720 55.803 0.028 0.000 0.836 199 Q CB -0.114 28.639 28.738 0.026 0.000 0.896 199 Q HN 0.612 nan 8.270 nan 0.000 0.428 200 S N 0.977 116.690 115.700 0.022 0.000 2.370 200 S HA -0.209 4.535 4.470 0.456 0.000 0.226 200 S C 1.715 176.325 174.600 0.017 0.000 1.033 200 S CA 1.325 59.536 58.200 0.019 0.000 1.011 200 S CB -0.363 62.844 63.200 0.013 0.000 0.852 200 S HN 0.328 nan 8.310 nan 0.000 0.457 201 E N 1.070 121.278 120.200 0.013 0.000 2.072 201 E HA -0.164 4.460 4.350 0.456 0.000 0.191 201 E C 2.197 178.801 176.600 0.006 0.000 0.985 201 E CA 1.303 57.706 56.400 0.005 0.000 0.801 201 E CB -0.172 29.530 29.700 0.003 0.000 0.750 201 E HN 0.698 nan 8.360 nan 0.000 0.452 202 E N 1.404 121.615 120.200 0.018 0.000 2.072 202 E HA -0.202 4.422 4.350 0.456 0.000 0.191 202 E C 2.031 178.652 176.600 0.035 0.000 0.985 202 E CA 1.243 57.657 56.400 0.024 0.000 0.801 202 E CB -0.021 29.703 29.700 0.040 0.000 0.750 202 E HN 0.069 nan 8.360 nan 0.000 0.452 203 R N 0.465 121.005 120.500 0.066 0.000 2.073 203 R HA -0.165 4.449 4.340 0.456 0.000 0.234 203 R C 2.371 178.711 176.300 0.066 0.000 1.134 203 R CA 1.939 58.113 56.100 0.124 0.000 0.952 203 R CB -0.224 30.136 30.300 0.101 0.000 0.850 203 R HN 0.089 nan 8.270 nan 0.000 0.433 204 K N 0.264 120.676 120.400 0.020 0.000 2.057 204 K HA -0.206 4.388 4.320 0.456 0.000 0.207 204 K C 2.306 178.871 176.600 -0.059 0.000 1.049 204 K CA 1.621 57.901 56.287 -0.013 0.000 0.931 204 K CB -0.125 32.367 32.500 -0.013 0.000 0.714 204 K HN 0.110 nan 8.250 nan 0.000 0.440 205 R N 0.705 121.166 120.500 -0.065 0.000 2.083 205 R HA -0.113 4.501 4.340 0.456 0.000 0.237 205 R C 2.201 178.379 176.300 -0.204 0.000 1.137 205 R CA 1.802 57.837 56.100 -0.109 0.000 0.951 205 R CB -0.247 30.009 30.300 -0.073 0.000 0.851 205 R HN 0.241 nan 8.270 nan 0.000 0.434 206 I N 0.888 121.328 120.570 -0.217 0.000 2.252 206 I HA -0.247 4.197 4.170 0.456 0.000 0.245 206 I C 1.591 177.451 176.117 -0.429 0.000 1.102 206 I CA 1.194 62.254 61.300 -0.400 0.000 1.385 206 I CB -0.427 37.277 38.000 -0.494 0.000 1.064 206 I HN 0.227 nan 8.210 nan 0.000 0.414 207 D N 1.045 121.306 120.400 -0.232 0.000 2.123 207 D HA -0.204 4.710 4.640 0.456 0.000 0.196 207 D C 2.051 178.232 176.300 -0.197 0.000 0.992 207 D CA 1.345 55.258 54.000 -0.145 0.000 0.833 207 D CB -0.297 40.491 40.800 -0.019 0.000 0.954 207 D HN 0.430 nan 8.370 nan 0.000 0.455 208 E N 0.100 120.186 120.200 -0.190 0.000 2.110 208 E HA -0.101 4.522 4.350 0.456 0.000 0.193 208 E C 2.397 178.849 176.600 -0.246 0.000 0.988 208 E CA 0.362 56.656 56.400 -0.177 0.000 0.804 208 E CB -0.063 29.555 29.700 -0.137 0.000 0.745 208 E HN 0.266 nan 8.360 nan 0.000 0.458 209 L N 0.580 121.563 121.223 -0.399 0.000 2.056 209 L HA -0.179 4.435 4.340 0.456 0.000 0.207 209 L C 2.420 179.009 176.870 -0.468 0.000 1.078 209 L CA 0.905 55.406 54.840 -0.565 0.000 0.749 209 L CB -0.265 41.084 42.059 -1.184 0.000 0.901 209 L HN 0.145 nan 8.230 nan 0.000 0.433 210 I N -0.324 119.977 120.570 -0.449 0.000 2.179 210 I HA -0.289 4.155 4.170 0.456 0.000 0.242 210 I C 2.423 178.437 176.117 -0.172 0.000 1.088 210 I CA 1.445 62.594 61.300 -0.252 0.000 1.357 210 I CB -0.238 37.562 38.000 -0.333 0.000 1.051 210 I HN 0.274 nan 8.210 nan 0.000 0.409 211 E N 0.402 120.496 120.200 -0.176 0.000 2.106 211 E HA -0.190 4.433 4.350 0.456 0.000 0.192 211 E C 2.262 178.813 176.600 -0.082 0.000 0.984 211 E CA 1.652 57.988 56.400 -0.107 0.000 0.806 211 E CB -0.100 29.544 29.700 -0.093 0.000 0.750 211 E HN 0.525 nan 8.360 nan 0.000 0.458 212 S N -0.371 115.267 115.700 -0.103 0.000 2.428 212 S HA -0.008 4.736 4.470 0.456 0.000 0.230 212 S C 1.863 176.423 174.600 -0.068 0.000 1.014 212 S CA 0.678 58.830 58.200 -0.080 0.000 0.957 212 S CB -0.163 62.983 63.200 -0.089 0.000 0.784 212 S HN 0.389 nan 8.310 nan 0.000 0.499 213 G N 1.388 110.146 108.800 -0.070 0.000 2.168 213 G HA2 -0.258 3.976 3.960 0.456 0.000 0.257 213 G HA3 -0.258 3.976 3.960 0.456 0.000 0.257 213 G C -0.023 174.859 174.900 -0.030 0.000 0.997 213 G CA 0.351 45.417 45.100 -0.056 0.000 0.708 213 G HN 0.503 nan 8.290 nan 0.000 0.520 214 K N 0.959 121.346 120.400 -0.022 0.000 2.416 214 K HA 0.219 4.813 4.320 0.456 0.000 0.283 214 K C 0.555 177.195 176.600 0.066 0.000 1.037 214 K CA 0.225 56.515 56.287 0.005 0.000 0.995 214 K CB 0.622 33.116 32.500 -0.009 0.000 0.938 214 K HN 0.577 nan 8.250 nan 0.000 0.475 215 E N 3.032 123.268 120.200 0.060 0.000 3.170 215 E HA 0.094 4.717 4.350 0.456 0.000 0.212 215 E C -0.614 176.042 176.600 0.094 0.000 1.143 215 E CA -0.195 56.260 56.400 0.092 0.000 1.139 215 E CB 0.684 30.413 29.700 0.047 0.000 1.346 215 E HN 0.433 nan 8.360 nan 0.000 0.432 216 E N -0.236 120.033 120.200 0.116 0.000 2.318 216 E HA 0.363 4.986 4.350 0.456 0.000 0.265 216 E C 0.830 177.522 176.600 0.153 0.000 1.069 216 E CA -0.298 56.158 56.400 0.093 0.000 0.893 216 E CB 1.122 30.853 29.700 0.052 0.000 1.076 216 E HN 0.490 nan 8.360 nan 0.000 0.414 217 G N 1.538 110.399 108.800 0.102 0.000 2.137 217 G HA2 -0.280 3.953 3.960 0.456 0.000 0.237 217 G HA3 -0.280 3.953 3.960 0.456 0.000 0.237 217 G C -0.086 174.960 174.900 0.244 0.000 1.002 217 G CA 0.259 45.435 45.100 0.126 0.000 0.702 217 G HN 0.333 nan 8.290 nan 0.000 0.515 218 M N -0.992 118.704 119.600 0.159 0.000 2.484 218 M HA 0.624 5.377 4.480 0.456 0.000 0.289 218 M C -0.335 176.007 176.300 0.069 0.000 1.206 218 M CA -0.732 54.642 55.300 0.123 0.000 0.892 218 M CB 2.769 35.427 32.600 0.098 0.000 1.712 218 M HN 0.096 nan 8.290 nan 0.000 0.462 219 K N 1.685 122.118 120.400 0.054 0.000 2.482 219 K HA 0.696 5.289 4.320 0.456 0.000 0.257 219 K C -1.658 174.958 176.600 0.026 0.000 0.969 219 K CA -0.680 55.627 56.287 0.034 0.000 0.842 219 K CB 2.355 34.873 32.500 0.029 0.000 1.359 219 K HN 0.672 nan 8.250 nan 0.000 0.441 220 I N 1.758 122.339 120.570 0.018 0.000 2.472 220 I HA 0.197 4.641 4.170 0.456 0.000 0.290 220 I C -0.174 175.950 176.117 0.010 0.000 1.016 220 I CA 0.013 61.322 61.300 0.015 0.000 1.348 220 I CB 1.156 39.163 38.000 0.011 0.000 1.417 220 I HN 0.598 nan 8.210 nan 0.000 0.521 221 D N 4.518 124.923 120.400 0.007 0.000 2.583 221 D HA 0.457 5.370 4.640 0.456 0.000 0.248 221 D C -1.170 175.128 176.300 -0.004 0.000 1.209 221 D CA -0.514 53.487 54.000 0.002 0.000 0.848 221 D CB 1.706 42.507 40.800 0.001 0.000 1.431 221 D HN 0.244 nan 8.370 nan 0.000 0.436 222 L N 1.917 123.136 121.223 -0.007 0.000 2.290 222 L HA 0.426 5.039 4.340 0.456 0.000 0.284 222 L C -0.291 176.567 176.870 -0.021 0.000 1.078 222 L CA -0.616 54.216 54.840 -0.013 0.000 0.815 222 L CB 0.735 42.787 42.059 -0.011 0.000 1.162 222 L HN 0.299 nan 8.230 nan 0.000 0.435 223 I N 2.349 122.899 120.570 -0.033 0.000 2.406 223 I HA 0.176 4.620 4.170 0.456 0.000 0.290 223 I C -0.023 176.063 176.117 -0.053 0.000 0.999 223 I CA -0.616 60.658 61.300 -0.043 0.000 1.124 223 I CB 1.569 39.535 38.000 -0.058 0.000 1.289 223 I HN 0.502 nan 8.210 nan 0.000 0.441 224 D N 4.682 125.055 120.400 -0.045 0.000 2.520 224 D HA 0.201 5.115 4.640 0.456 0.000 0.243 224 D C 1.332 177.595 176.300 -0.062 0.000 1.160 224 D CA 1.793 55.767 54.000 -0.044 0.000 0.877 224 D CB 0.614 41.393 40.800 -0.035 0.000 1.150 224 D HN 0.902 nan 8.370 nan 0.000 0.494 225 G N 3.841 112.605 108.800 -0.061 0.000 2.184 225 G HA2 -0.335 3.899 3.960 0.456 0.000 0.264 225 G HA3 -0.335 3.899 3.960 0.456 0.000 0.264 225 G C 0.974 175.789 174.900 -0.142 0.000 0.975 225 G CA 0.751 45.805 45.100 -0.078 0.000 0.642 225 G HN 0.593 nan 8.290 nan 0.000 0.536 226 K N -0.559 119.752 120.400 -0.148 0.000 2.491 226 K HA 0.469 5.063 4.320 0.456 0.000 0.211 226 K C 1.504 178.009 176.600 -0.158 0.000 1.210 226 K CA 0.472 56.626 56.287 -0.222 0.000 1.003 226 K CB 1.480 33.840 32.500 -0.234 0.000 1.009 226 K HN 1.378 nan 8.250 nan 0.000 0.577 227 G N 2.395 111.141 108.800 -0.091 0.000 2.496 227 G HA2 -0.282 3.952 3.960 0.456 0.000 0.243 227 G HA3 -0.282 3.952 3.960 0.456 0.000 0.243 227 G C -0.847 174.030 174.900 -0.037 0.000 1.176 227 G CA -0.542 44.527 45.100 -0.052 0.000 0.940 227 G HN 0.181 nan 8.290 nan 0.000 0.573 228 R N 0.517 121.008 120.500 -0.015 0.000 2.531 228 R HA 0.564 5.178 4.340 0.456 0.000 0.273 228 R C 0.670 176.966 176.300 -0.007 0.000 1.070 228 R CA 0.436 56.534 56.100 -0.002 0.000 1.112 228 R CB 0.998 31.311 30.300 0.020 0.000 1.049 228 R HN 1.162 nan 8.270 nan 0.000 0.508 229 G N -0.092 108.707 108.800 -0.002 0.000 2.727 229 G HA2 0.511 4.745 3.960 0.456 0.000 0.289 229 G HA3 0.511 4.745 3.960 0.456 0.000 0.289 229 G C -1.610 173.299 174.900 0.015 0.000 1.418 229 G CA -0.533 44.568 45.100 0.002 0.000 0.818 229 G HN 0.345 nan 8.290 nan 0.000 0.486 230 V N 0.933 120.860 119.914 0.022 0.000 2.495 230 V HA 0.533 4.927 4.120 0.456 0.000 0.298 230 V C -0.270 175.834 176.094 0.017 0.000 1.031 230 V CA -0.605 61.709 62.300 0.024 0.000 0.871 230 V CB 1.450 33.293 31.823 0.032 0.000 0.988 230 V HN 0.560 nan 8.190 nan 0.000 0.432 231 I N 3.207 123.791 120.570 0.025 0.000 2.493 231 I HA 0.619 5.063 4.170 0.456 0.000 0.298 231 I C 0.577 176.732 176.117 0.063 0.000 0.998 231 I CA -0.699 60.620 61.300 0.032 0.000 1.137 231 I CB 2.038 40.054 38.000 0.027 0.000 1.310 231 I HN 0.699 nan 8.210 nan 0.000 0.445 232 A N 3.261 126.133 122.820 0.087 0.000 2.440 232 A HA 0.381 4.974 4.320 0.456 0.000 0.251 232 A C 0.858 178.529 177.584 0.146 0.000 1.089 232 A CA -0.031 52.121 52.037 0.190 0.000 0.779 232 A CB 0.051 19.204 19.000 0.255 0.000 1.022 232 A HN 0.873 nan 8.150 nan 0.000 0.492 233 T N -1.402 113.241 114.554 0.148 0.000 3.044 233 T HA 0.329 4.953 4.350 0.456 0.000 0.260 233 T C 0.208 174.925 174.700 0.028 0.000 1.019 233 T CA 0.194 62.336 62.100 0.069 0.000 0.921 233 T CB -0.548 68.350 68.868 0.050 0.000 1.053 233 T HN 0.887 nan 8.240 nan 0.000 0.533 234 K N 0.187 120.596 120.400 0.015 0.000 2.522 234 K HA 0.491 5.085 4.320 0.456 0.000 0.275 234 K C -1.307 175.223 176.600 -0.116 0.000 1.006 234 K CA -1.106 55.120 56.287 -0.102 0.000 0.890 234 K CB 1.274 33.638 32.500 -0.226 0.000 1.475 234 K HN -0.025 nan 8.250 nan 0.000 0.441 235 Q N 0.812 120.528 119.800 -0.140 0.000 2.332 235 Q HA 0.221 4.835 4.340 0.456 0.000 0.263 235 Q C -1.156 174.697 176.000 -0.245 0.000 0.979 235 Q CA 0.141 55.897 55.803 -0.078 0.000 0.885 235 Q CB 0.403 29.111 28.738 -0.050 0.000 1.218 235 Q HN 0.336 nan 8.270 nan 0.000 0.405 236 F N 0.238 120.194 119.950 0.010 0.000 2.495 236 F HA 0.303 5.114 4.527 0.473 0.000 0.327 236 F C 0.329 176.136 175.800 0.012 0.000 1.103 236 F CA -0.658 57.349 58.000 0.013 0.000 0.949 236 F CB 1.956 40.961 39.000 0.009 0.000 1.142 236 F HN 0.361 nan 8.300 nan 0.000 0.457 237 S N 2.239 118.039 115.700 0.166 0.000 2.616 237 S HA 0.357 5.100 4.470 0.456 0.000 0.277 237 S C -0.022 174.645 174.600 0.111 0.000 1.234 237 S CA -0.849 57.415 58.200 0.106 0.000 1.028 237 S CB 1.055 64.292 63.200 0.062 0.000 0.988 237 S HN 0.449 nan 8.310 nan 0.000 0.522 238 R N 0.833 121.379 120.500 0.076 0.000 2.504 238 R HA 0.101 4.715 4.340 0.456 0.000 0.291 238 R C 1.282 177.619 176.300 0.061 0.000 0.974 238 R CA 1.488 57.624 56.100 0.060 0.000 1.077 238 R CB -0.564 29.762 30.300 0.044 0.000 0.926 238 R HN 1.118 nan 8.270 nan 0.000 0.407 239 G N 3.446 112.280 108.800 0.056 0.000 2.217 239 G HA2 -0.243 3.991 3.960 0.456 0.000 0.246 239 G HA3 -0.243 3.991 3.960 0.456 0.000 0.246 239 G C -0.162 174.786 174.900 0.080 0.000 0.990 239 G CA 0.289 45.423 45.100 0.056 0.000 0.627 239 G HN 0.635 nan 8.290 nan 0.000 0.522 240 D N -0.033 120.435 120.400 0.112 0.000 2.382 240 D HA 0.437 5.350 4.640 0.456 0.000 0.245 240 D C 0.533 176.941 176.300 0.180 0.000 1.120 240 D CA -0.408 53.696 54.000 0.174 0.000 0.890 240 D CB 0.422 41.379 40.800 0.261 0.000 1.201 240 D HN 0.181 nan 8.370 nan 0.000 0.433 241 F N 2.241 122.225 119.950 0.057 0.000 2.572 241 F HA 0.030 4.841 4.527 0.474 0.000 0.370 241 F C 0.789 176.635 175.800 0.076 0.000 1.103 241 F CA 0.063 58.075 58.000 0.019 0.000 1.286 241 F CB 0.547 39.538 39.000 -0.015 0.000 1.105 241 F HN 0.092 nan 8.300 nan 0.000 0.583 242 V N 5.572 125.119 119.914 -0.611 0.000 2.735 242 V HA 0.262 4.656 4.120 0.456 0.000 0.234 242 V C -0.044 175.673 176.094 -0.627 0.000 1.121 242 V CA 0.673 62.668 62.300 -0.508 0.000 1.160 242 V CB 0.675 32.140 31.823 -0.597 0.000 0.908 242 V HN 0.643 nan 8.190 nan 0.000 0.495 243 V N -0.547 118.783 119.914 -0.974 0.000 3.236 243 V HA 0.354 4.748 4.120 0.456 0.000 0.287 243 V C -1.596 174.225 176.094 -0.455 0.000 1.491 243 V CA -0.751 61.217 62.300 -0.553 0.000 1.037 243 V CB 2.205 33.910 31.823 -0.198 0.000 1.160 243 V HN 0.525 nan 8.190 nan 0.000 0.453 244 E N 2.527 122.691 120.200 -0.060 0.000 2.343 244 E HA 0.256 4.880 4.350 0.456 0.000 0.269 244 E C -1.474 175.162 176.600 0.060 0.000 1.047 244 E CA -0.511 55.919 56.400 0.049 0.000 0.874 244 E CB 1.032 30.854 29.700 0.203 0.000 1.033 244 E HN 0.668 nan 8.360 nan 0.000 0.409 245 Y N 4.222 124.491 120.300 -0.051 0.000 2.627 245 Y HA 0.114 4.978 4.550 0.523 0.000 0.347 245 Y C -0.742 175.186 175.900 0.046 0.000 1.099 245 Y CA -0.180 57.920 58.100 -0.000 0.000 1.408 245 Y CB -0.204 38.228 38.460 -0.047 0.000 1.247 245 Y HN 0.550 nan 8.280 nan 0.000 0.506 246 H N 3.771 122.732 119.070 -0.182 0.000 2.502 246 H HA 0.679 5.504 4.556 0.447 0.000 0.327 246 H C 0.192 175.428 175.328 -0.152 0.000 1.099 246 H CA 0.496 56.488 56.048 -0.094 0.000 1.323 246 H CB 0.942 30.664 29.762 -0.066 0.000 1.450 246 H HN 0.839 nan 8.280 nan 0.000 0.502 247 G N 2.894 111.505 108.800 -0.315 0.000 2.428 247 G HA2 0.078 4.312 3.960 0.456 0.000 0.305 247 G HA3 0.078 4.312 3.960 0.456 0.000 0.305 247 G C -1.545 173.258 174.900 -0.162 0.000 1.260 247 G CA -0.845 44.167 45.100 -0.146 0.000 0.853 247 G HN 0.591 nan 8.290 nan 0.000 0.480 248 D N 0.973 121.344 120.400 -0.047 0.000 2.295 248 D HA 0.356 5.270 4.640 0.456 0.000 0.248 248 D C -0.264 176.035 176.300 -0.003 0.000 1.154 248 D CA -0.176 53.808 54.000 -0.027 0.000 0.857 248 D CB 2.404 43.216 40.800 0.019 0.000 1.117 248 D HN 0.236 nan 8.370 nan 0.000 0.468 249 L N 4.407 125.612 121.223 -0.029 0.000 2.315 249 L HA 0.298 4.912 4.340 0.456 0.000 0.283 249 L C -0.204 176.687 176.870 0.034 0.000 1.089 249 L CA 0.017 54.858 54.840 0.002 0.000 0.833 249 L CB -0.143 41.872 42.059 -0.073 0.000 1.170 249 L HN 0.345 nan 8.230 nan 0.000 0.442 250 I N 0.746 121.362 120.570 0.078 0.000 3.145 250 I HA 0.616 5.060 4.170 0.456 0.000 0.313 250 I C -0.639 175.573 176.117 0.158 0.000 1.122 250 I CA -0.973 60.384 61.300 0.095 0.000 0.987 250 I CB 2.029 40.063 38.000 0.056 0.000 1.236 250 I HN 0.452 nan 8.210 nan 0.000 0.453 251 E N 1.494 121.768 120.200 0.124 0.000 2.314 251 E HA 0.262 4.885 4.350 0.456 0.000 0.262 251 E C 0.690 177.287 176.600 -0.004 0.000 1.093 251 E CA -0.481 55.940 56.400 0.034 0.000 0.908 251 E CB 2.639 32.342 29.700 0.005 0.000 1.091 251 E HN 0.692 nan 8.360 nan 0.000 0.425 252 I N 1.317 121.851 120.570 -0.060 0.000 2.264 252 I HA -0.301 4.143 4.170 0.456 0.000 0.248 252 I C 2.286 178.440 176.117 0.061 0.000 1.111 252 I CA 2.008 63.339 61.300 0.052 0.000 1.382 252 I CB -0.101 37.897 38.000 -0.003 0.000 1.060 252 I HN 0.680 nan 8.210 nan 0.000 0.418 253 T N -2.326 112.232 114.554 0.007 0.000 2.777 253 T HA -0.238 4.386 4.350 0.456 0.000 0.266 253 T C 1.668 176.381 174.700 0.022 0.000 1.040 253 T CA 1.564 63.670 62.100 0.009 0.000 1.141 253 T CB -0.598 68.264 68.868 -0.010 0.000 0.868 253 T HN 0.413 nan 8.240 nan 0.000 0.444 254 D N 1.978 122.390 120.400 0.021 0.000 2.144 254 D HA 0.048 4.962 4.640 0.456 0.000 0.200 254 D C 2.346 178.663 176.300 0.029 0.000 0.978 254 D CA 1.316 55.327 54.000 0.018 0.000 0.833 254 D CB -0.619 40.193 40.800 0.021 0.000 0.961 254 D HN 0.501 nan 8.370 nan 0.000 0.470 255 A N 0.723 123.579 122.820 0.061 0.000 1.902 255 A HA -0.181 4.413 4.320 0.456 0.000 0.217 255 A C 2.138 179.809 177.584 0.145 0.000 1.181 255 A CA 1.366 53.456 52.037 0.088 0.000 0.623 255 A CB -0.418 18.626 19.000 0.073 0.000 0.818 255 A HN 0.148 nan 8.150 nan 0.000 0.443 256 K N 0.083 120.573 120.400 0.150 0.000 2.063 256 K HA -0.164 4.430 4.320 0.456 0.000 0.208 256 K C 1.995 178.622 176.600 0.045 0.000 1.048 256 K CA 1.657 58.010 56.287 0.110 0.000 0.928 256 K CB -0.281 32.255 32.500 0.059 0.000 0.713 256 K HN 0.503 nan 8.250 nan 0.000 0.442 257 K N 0.699 121.105 120.400 0.011 0.000 2.026 257 K HA -0.109 4.485 4.320 0.456 0.000 0.208 257 K C 2.336 178.881 176.600 -0.092 0.000 1.048 257 K CA 1.207 57.476 56.287 -0.031 0.000 0.929 257 K CB -0.113 32.367 32.500 -0.032 0.000 0.713 257 K HN 0.107 nan 8.250 nan 0.000 0.439 258 R N 0.920 121.344 120.500 -0.128 0.000 2.073 258 R HA -0.170 4.444 4.340 0.456 0.000 0.234 258 R C 2.351 178.418 176.300 -0.389 0.000 1.134 258 R CA 1.504 57.390 56.100 -0.357 0.000 0.952 258 R CB -0.252 29.877 30.300 -0.284 0.000 0.850 258 R HN 0.330 nan 8.270 nan 0.000 0.433 259 E N 0.440 120.615 120.200 -0.041 0.000 2.130 259 E HA -0.226 4.398 4.350 0.456 0.000 0.196 259 E C 1.893 178.538 176.600 0.075 0.000 0.998 259 E CA 1.355 57.837 56.400 0.136 0.000 0.806 259 E CB -0.013 29.810 29.700 0.206 0.000 0.738 259 E HN 0.397 nan 8.360 nan 0.000 0.459 260 A N 0.539 123.364 122.820 0.009 0.000 1.898 260 A HA -0.120 4.474 4.320 0.456 0.000 0.216 260 A C 2.146 179.726 177.584 -0.008 0.000 1.181 260 A CA 0.900 52.944 52.037 0.011 0.000 0.620 260 A CB -0.524 18.475 19.000 -0.002 0.000 0.819 260 A HN 0.265 nan 8.150 nan 0.000 0.442 261 L N -1.862 119.306 121.223 -0.092 0.000 2.017 261 L HA -0.217 4.397 4.340 0.456 0.000 0.208 261 L C 2.595 179.464 176.870 -0.002 0.000 1.073 261 L CA 1.582 56.362 54.840 -0.099 0.000 0.745 261 L CB -0.707 41.226 42.059 -0.211 0.000 0.894 261 L HN 0.536 nan 8.230 nan 0.000 0.432 262 Y N -0.540 119.796 120.300 0.061 0.000 2.274 262 Y HA -0.240 4.587 4.550 0.462 0.000 0.290 262 Y C 2.617 178.558 175.900 0.069 0.000 1.145 262 Y CA 0.300 58.442 58.100 0.071 0.000 1.203 262 Y CB -0.328 38.186 38.460 0.090 0.000 0.984 262 Y HN 0.201 nan 8.280 nan 0.000 0.533 263 A N 0.056 123.001 122.820 0.208 0.000 2.067 263 A HA -0.206 4.388 4.320 0.456 0.000 0.219 263 A C 1.945 179.593 177.584 0.106 0.000 1.158 263 A CA 1.208 53.331 52.037 0.143 0.000 0.661 263 A CB -0.471 18.593 19.000 0.108 0.000 0.801 263 A HN 0.516 nan 8.150 nan 0.000 0.452 264 Q N -0.827 119.030 119.800 0.095 0.000 2.436 264 Q HA -0.072 4.541 4.340 0.456 0.000 0.209 264 Q C -0.339 175.708 176.000 0.080 0.000 0.965 264 Q CA 0.677 56.523 55.803 0.071 0.000 0.910 264 Q CB 0.070 28.840 28.738 0.052 0.000 0.980 264 Q HN 0.615 nan 8.270 nan 0.000 0.491 265 D N 0.152 120.616 120.400 0.107 0.000 2.453 265 D HA 0.106 5.020 4.640 0.456 0.000 0.238 265 D C -1.856 174.502 176.300 0.097 0.000 1.088 265 D CA -2.423 51.637 54.000 0.100 0.000 0.854 265 D CB 1.393 42.264 40.800 0.117 0.000 1.076 265 D HN -0.172 nan 8.370 nan 0.000 0.533 266 P HA -0.086 nan 4.420 nan 0.000 0.225 266 P C 0.758 178.103 177.300 0.076 0.000 1.148 266 P CA 0.511 63.657 63.100 0.076 0.000 0.779 266 P CB 0.391 32.128 31.700 0.061 0.000 0.780 267 S N -1.106 114.638 115.700 0.072 0.000 2.489 267 S HA 0.009 4.753 4.470 0.456 0.000 0.228 267 S C 0.965 175.610 174.600 0.075 0.000 0.995 267 S CA 0.612 58.851 58.200 0.066 0.000 0.934 267 S CB -0.588 62.646 63.200 0.055 0.000 0.771 267 S HN 0.245 nan 8.310 nan 0.000 0.522 268 T N 2.414 117.019 114.554 0.085 0.000 2.806 268 T HA 0.536 5.160 4.350 0.456 0.000 0.290 268 T C 0.790 175.548 174.700 0.096 0.000 0.966 268 T CA -0.462 61.685 62.100 0.079 0.000 1.060 268 T CB 1.479 70.389 68.868 0.070 0.000 0.927 268 T HN 0.270 nan 8.240 nan 0.000 0.485 269 G N 0.504 109.398 108.800 0.156 0.000 2.535 269 G HA2 0.367 4.600 3.960 0.456 0.000 0.282 269 G HA3 0.367 4.600 3.960 0.456 0.000 0.282 269 G C -0.546 174.335 174.900 -0.031 0.000 1.350 269 G CA -0.534 44.610 45.100 0.073 0.000 1.039 269 G HN 0.809 nan 8.290 nan 0.000 0.509 270 C N -0.102 119.019 119.300 -0.299 0.000 2.258 270 C HA 0.479 5.213 4.460 0.456 0.000 0.321 270 C C -0.502 174.236 174.990 -0.421 0.000 1.168 270 C CA -0.512 58.376 59.018 -0.216 0.000 1.531 270 C CB -1.437 26.221 27.740 -0.137 0.000 2.095 270 C HN 0.664 nan 8.230 nan 0.000 0.449 271 Y N 1.106 121.400 120.300 -0.008 0.000 2.707 271 Y HA 0.314 5.117 4.550 0.422 0.000 0.249 271 Y C 0.765 176.745 175.900 0.133 0.000 1.166 271 Y CA -0.483 57.651 58.100 0.057 0.000 1.184 271 Y CB 0.067 38.534 38.460 0.013 0.000 1.240 271 Y HN 0.487 nan 8.280 nan 0.000 0.547 272 M N 0.688 120.389 119.600 0.168 0.000 2.180 272 M HA 0.193 4.947 4.480 0.456 0.000 0.358 272 M C -1.041 175.288 176.300 0.048 0.000 1.233 272 M CA -0.075 55.287 55.300 0.103 0.000 1.114 272 M CB 0.422 33.054 32.600 0.053 0.000 1.594 272 M HN 0.323 nan 8.290 nan 0.000 0.467 273 Y N 2.942 123.190 120.300 -0.087 0.000 2.363 273 Y HA 0.378 5.167 4.550 0.398 0.000 0.325 273 Y C -1.295 174.624 175.900 0.032 0.000 0.984 273 Y CA -0.890 57.156 58.100 -0.090 0.000 1.248 273 Y CB 1.041 39.277 38.460 -0.373 0.000 1.116 273 Y HN 0.542 nan 8.280 nan 0.000 0.470 274 Y N 5.855 126.412 120.300 0.428 0.000 2.301 274 Y HA 0.453 5.275 4.550 0.454 0.000 0.325 274 Y C -0.334 175.810 175.900 0.408 0.000 1.203 274 Y CA -0.321 57.957 58.100 0.297 0.000 1.255 274 Y CB 0.953 39.500 38.460 0.144 0.000 1.232 274 Y HN 0.524 nan 8.280 nan 0.000 0.501 275 F N -1.656 118.460 119.950 0.277 0.000 2.741 275 F HA 0.540 5.339 4.527 0.454 0.000 0.311 275 F C -1.803 174.122 175.800 0.209 0.000 1.149 275 F CA -1.453 56.659 58.000 0.187 0.000 0.930 275 F CB 1.304 40.346 39.000 0.069 0.000 1.312 275 F HN 0.318 nan 8.300 nan 0.000 0.450 276 Q N 1.514 121.490 119.800 0.292 0.000 2.256 276 Q HA 0.474 5.088 4.340 0.456 0.000 0.257 276 Q C -2.049 174.207 176.000 0.427 0.000 0.936 276 Q CA -0.924 54.998 55.803 0.199 0.000 0.903 276 Q CB 2.560 31.388 28.738 0.150 0.000 1.263 276 Q HN 0.687 nan 8.270 nan 0.000 0.440 277 Y N 2.468 122.902 120.300 0.224 0.000 2.362 277 Y HA 0.208 5.034 4.550 0.461 0.000 0.326 277 Y C -0.663 175.376 175.900 0.232 0.000 1.083 277 Y CA -0.981 57.292 58.100 0.289 0.000 1.073 277 Y CB 0.831 39.525 38.460 0.390 0.000 1.211 277 Y HN 0.713 nan 8.280 nan 0.000 0.433 278 L N 5.776 126.791 121.223 -0.346 0.000 3.762 278 L HA -0.375 4.238 4.340 0.456 0.000 0.460 278 L C 0.637 177.439 176.870 -0.114 0.000 1.255 278 L CA 1.196 55.839 54.840 -0.329 0.000 0.783 278 L CB -2.027 39.706 42.059 -0.544 0.000 1.600 278 L HN 0.892 nan 8.230 nan 0.000 0.862 279 S N -2.724 112.943 115.700 -0.055 0.000 3.228 279 S HA -0.155 4.589 4.470 0.456 0.000 0.282 279 S C 0.469 175.032 174.600 -0.062 0.000 1.286 279 S CA 1.817 59.991 58.200 -0.043 0.000 1.066 279 S CB -0.448 62.723 63.200 -0.047 0.000 1.277 279 S HN 0.577 nan 8.310 nan 0.000 0.661 280 K N 0.593 120.948 120.400 -0.075 0.000 2.444 280 K HA 0.631 5.225 4.320 0.456 0.000 0.252 280 K C -0.286 176.124 176.600 -0.316 0.000 0.993 280 K CA -0.511 55.640 56.287 -0.227 0.000 0.847 280 K CB 1.523 33.805 32.500 -0.362 0.000 1.340 280 K HN 0.056 nan 8.250 nan 0.000 0.446 281 T N 1.645 115.934 114.554 -0.441 0.000 2.794 281 T HA 0.559 5.183 4.350 0.456 0.000 0.280 281 T C -0.784 173.524 174.700 -0.654 0.000 0.987 281 T CA -0.309 61.566 62.100 -0.375 0.000 0.993 281 T CB 0.202 68.973 68.868 -0.162 0.000 0.939 281 T HN 0.234 nan 8.240 nan 0.000 0.449 282 Y N 0.301 120.336 120.300 -0.442 0.000 2.659 282 Y HA 0.720 5.540 4.550 0.450 0.000 0.333 282 Y C 0.181 175.788 175.900 -0.489 0.000 1.064 282 Y CA -1.135 56.657 58.100 -0.514 0.000 1.141 282 Y CB 1.569 39.578 38.460 -0.751 0.000 1.316 282 Y HN 0.708 nan 8.280 nan 0.000 0.509 283 C N 0.900 120.152 119.300 -0.079 0.000 2.782 283 C HA 0.758 5.491 4.460 0.456 0.000 0.328 283 C C -1.410 173.653 174.990 0.121 0.000 1.145 283 C CA -0.603 58.364 59.018 -0.085 0.000 1.358 283 C CB 0.323 27.800 27.740 -0.437 0.000 1.841 283 C HN 0.569 nan 8.230 nan 0.000 0.477 284 V N 5.222 125.278 119.914 0.236 0.000 2.364 284 V HA 0.310 4.704 4.120 0.456 0.000 0.272 284 V C -0.086 176.146 176.094 0.230 0.000 1.036 284 V CA 0.161 62.601 62.300 0.232 0.000 0.880 284 V CB 1.263 33.267 31.823 0.303 0.000 0.991 284 V HN 0.856 nan 8.190 nan 0.000 0.460 285 D N 4.899 125.385 120.400 0.144 0.000 2.428 285 D HA 0.440 5.354 4.640 0.456 0.000 0.221 285 D C 0.485 176.848 176.300 0.106 0.000 1.123 285 D CA -0.383 53.707 54.000 0.150 0.000 0.869 285 D CB 1.615 42.503 40.800 0.147 0.000 1.032 285 D HN 0.580 nan 8.370 nan 0.000 0.506 286 A N 3.199 126.098 122.820 0.131 0.000 2.577 286 A HA 0.170 4.763 4.320 0.456 0.000 0.280 286 A C 1.616 179.064 177.584 -0.227 0.000 1.331 286 A CA -0.287 51.717 52.037 -0.054 0.000 0.935 286 A CB -0.105 18.770 19.000 -0.208 0.000 1.082 286 A HN 0.523 nan 8.150 nan 0.000 0.525 287 T N -0.147 114.302 114.554 -0.174 0.000 2.821 287 T HA -0.062 4.562 4.350 0.456 0.000 0.267 287 T C 1.276 175.721 174.700 -0.425 0.000 1.046 287 T CA 0.692 62.567 62.100 -0.374 0.000 1.139 287 T CB -0.182 68.367 68.868 -0.531 0.000 0.871 287 T HN 0.556 nan 8.240 nan 0.000 0.454 288 R N 2.429 122.782 120.500 -0.244 0.000 2.570 288 R HA -0.010 4.604 4.340 0.456 0.000 0.277 288 R C -0.397 175.766 176.300 -0.229 0.000 1.039 288 R CA 0.082 56.076 56.100 -0.177 0.000 1.065 288 R CB 0.343 30.596 30.300 -0.079 0.000 0.964 288 R HN 0.201 nan 8.270 nan 0.000 0.428 289 E N 3.189 123.278 120.200 -0.185 0.000 2.265 289 E HA 0.039 4.663 4.350 0.456 0.000 0.272 289 E C -0.006 176.527 176.600 -0.112 0.000 1.067 289 E CA 0.256 56.556 56.400 -0.166 0.000 0.900 289 E CB 1.199 30.831 29.700 -0.114 0.000 1.017 289 E HN 0.675 nan 8.360 nan 0.000 0.431 290 T N -0.129 114.356 114.554 -0.115 0.000 2.773 290 T HA 0.330 4.953 4.350 0.456 0.000 0.278 290 T C 0.754 175.408 174.700 -0.076 0.000 1.011 290 T CA -0.850 61.202 62.100 -0.080 0.000 1.014 290 T CB 0.822 69.648 68.868 -0.070 0.000 1.293 290 T HN 0.100 nan 8.240 nan 0.000 0.554 291 N N 0.184 118.843 118.700 -0.068 0.000 2.398 291 N HA 0.085 5.098 4.740 0.456 0.000 0.188 291 N C 0.099 175.569 175.510 -0.067 0.000 1.122 291 N CA 0.044 53.059 53.050 -0.060 0.000 0.866 291 N CB -0.141 38.314 38.487 -0.053 0.000 0.970 291 N HN 0.321 nan 8.380 nan 0.000 0.462 292 R N 0.798 121.245 120.500 -0.088 0.000 2.438 292 R HA 0.165 4.778 4.340 0.456 0.000 0.287 292 R C 1.374 177.635 176.300 -0.065 0.000 1.077 292 R CA -0.150 55.894 56.100 -0.093 0.000 1.034 292 R CB 0.751 30.979 30.300 -0.121 0.000 0.993 292 R HN 0.134 nan 8.270 nan 0.000 0.459 293 L N 1.387 122.586 121.223 -0.041 0.000 2.375 293 L HA 0.076 4.690 4.340 0.456 0.000 0.215 293 L C 2.238 179.112 176.870 0.006 0.000 1.108 293 L CA 0.888 55.721 54.840 -0.012 0.000 0.830 293 L CB -0.244 41.817 42.059 0.003 0.000 0.959 293 L HN 0.828 nan 8.230 nan 0.000 0.457 294 G N 1.567 110.356 108.800 -0.018 0.000 2.442 294 G HA2 -0.279 3.955 3.960 0.456 0.000 0.219 294 G HA3 -0.279 3.955 3.960 0.456 0.000 0.219 294 G C 1.642 176.591 174.900 0.081 0.000 1.141 294 G CA 0.833 45.948 45.100 0.025 0.000 0.763 294 G HN 0.500 nan 8.290 nan 0.000 0.554 295 R N 0.132 120.579 120.500 -0.089 0.000 2.280 295 R HA 0.208 4.821 4.340 0.456 0.000 0.207 295 R C 1.638 178.085 176.300 0.246 0.000 1.043 295 R CA 0.670 56.767 56.100 -0.005 0.000 1.006 295 R CB -0.375 29.825 30.300 -0.166 0.000 0.885 295 R HN 0.390 nan 8.270 nan 0.000 0.467 296 L N 1.015 122.340 121.223 0.169 0.000 2.607 296 L HA 0.329 4.943 4.340 0.456 0.000 0.228 296 L C 0.510 177.482 176.870 0.170 0.000 1.123 296 L CA -0.336 54.605 54.840 0.169 0.000 0.890 296 L CB 0.159 42.274 42.059 0.093 0.000 1.103 296 L HN 0.083 nan 8.230 nan 0.000 0.468 297 I N 0.830 121.547 120.570 0.246 0.000 2.496 297 I HA 0.040 4.484 4.170 0.456 0.000 0.285 297 I C 0.312 176.586 176.117 0.262 0.000 1.080 297 I CA -0.082 61.373 61.300 0.259 0.000 1.404 297 I CB 0.486 38.714 38.000 0.379 0.000 1.403 297 I HN 0.175 nan 8.210 nan 0.000 0.539 298 N N 3.613 122.358 118.700 0.075 0.000 2.413 298 N HA 0.171 5.184 4.740 0.456 0.000 0.266 298 N C -0.550 174.747 175.510 -0.354 0.000 1.238 298 N CA -0.440 52.549 53.050 -0.102 0.000 0.972 298 N CB 0.556 38.932 38.487 -0.185 0.000 1.210 298 N HN 0.534 nan 8.380 nan 0.000 0.547 299 H N -1.071 117.494 119.070 -0.841 0.000 2.467 299 H HA 0.524 5.338 4.556 0.430 0.000 0.331 299 H C -0.817 174.256 175.328 -0.426 0.000 1.120 299 H CA -0.129 55.322 56.048 -0.994 0.000 1.270 299 H CB 0.782 29.742 29.762 -1.337 0.000 1.466 299 H HN 0.353 nan 8.280 nan 0.000 0.504 300 S N 2.663 117.709 115.700 -1.091 0.000 2.552 300 S HA 0.221 4.965 4.470 0.456 0.000 0.272 300 S C -0.191 174.011 174.600 -0.663 0.000 1.150 300 S CA -0.896 56.847 58.200 -0.762 0.000 0.849 300 S CB 1.224 64.234 63.200 -0.316 0.000 1.113 300 S HN 0.835 nan 8.310 nan 0.000 0.458 301 K N 0.889 121.075 120.400 -0.357 0.000 2.426 301 K HA 0.138 4.732 4.320 0.456 0.000 0.193 301 K C 0.524 177.079 176.600 -0.075 0.000 1.028 301 K CA 0.765 56.967 56.287 -0.143 0.000 1.047 301 K CB -0.165 32.313 32.500 -0.038 0.000 0.821 301 K HN 0.668 nan 8.250 nan 0.000 0.513 302 C N -1.034 118.217 119.300 -0.082 0.000 2.667 302 C HA 0.493 5.227 4.460 0.456 0.000 0.261 302 C C 0.961 175.922 174.990 -0.048 0.000 1.590 302 C CA -1.540 57.454 59.018 -0.041 0.000 1.668 302 C CB -0.888 26.841 27.740 -0.019 0.000 2.962 302 C HN 0.211 nan 8.230 nan 0.000 0.525 303 G N 1.996 110.760 108.800 -0.060 0.000 2.570 303 G HA2 0.372 4.606 3.960 0.456 0.000 0.276 303 G HA3 0.372 4.606 3.960 0.456 0.000 0.276 303 G C 0.546 175.441 174.900 -0.008 0.000 1.346 303 G CA 0.178 45.252 45.100 -0.042 0.000 1.034 303 G HN 0.661 nan 8.290 nan 0.000 0.512 304 N N -2.672 116.029 118.700 0.001 0.000 2.159 304 N HA 0.148 5.162 4.740 0.456 0.000 0.217 304 N C -0.274 175.229 175.510 -0.010 0.000 1.223 304 N CA -0.302 52.746 53.050 -0.003 0.000 0.896 304 N CB 0.223 38.703 38.487 -0.012 0.000 1.064 304 N HN 0.321 nan 8.380 nan 0.000 0.518 305 C N 0.282 119.593 119.300 0.019 0.000 2.707 305 C HA 0.607 5.341 4.460 0.456 0.000 0.313 305 C C -0.862 174.155 174.990 0.046 0.000 1.209 305 C CA -0.743 58.273 59.018 -0.002 0.000 1.635 305 C CB 1.818 29.544 27.740 -0.024 0.000 2.206 305 C HN 0.314 nan 8.230 nan 0.000 0.485 306 Q N 0.632 120.426 119.800 -0.010 0.000 2.323 306 Q HA 0.434 5.048 4.340 0.456 0.000 0.271 306 Q C -0.978 174.983 176.000 -0.066 0.000 1.048 306 Q CA -0.222 55.587 55.803 0.010 0.000 0.792 306 Q CB 2.236 30.986 28.738 0.020 0.000 1.280 306 Q HN 0.711 nan 8.270 nan 0.000 0.441 307 T N 3.261 117.778 114.554 -0.063 0.000 2.869 307 T HA 0.324 4.948 4.350 0.456 0.000 0.295 307 T C -0.210 174.432 174.700 -0.098 0.000 0.987 307 T CA -0.433 61.578 62.100 -0.150 0.000 1.109 307 T CB 0.447 69.224 68.868 -0.151 0.000 0.932 307 T HN 0.161 nan 8.240 nan 0.000 0.518 308 K N 1.943 122.266 120.400 -0.128 0.000 2.435 308 K HA 0.477 5.070 4.320 0.456 0.000 0.251 308 K C -0.969 175.562 176.600 -0.115 0.000 0.954 308 K CA -1.057 55.187 56.287 -0.072 0.000 0.820 308 K CB 2.606 35.098 32.500 -0.014 0.000 1.292 308 K HN 0.397 nan 8.250 nan 0.000 0.436 309 L N 1.929 123.102 121.223 -0.082 0.000 2.276 309 L HA 0.325 4.939 4.340 0.456 0.000 0.286 309 L C -0.854 176.019 176.870 0.005 0.000 1.061 309 L CA 0.125 54.892 54.840 -0.122 0.000 0.807 309 L CB 0.347 42.362 42.059 -0.073 0.000 1.177 309 L HN 0.624 nan 8.230 nan 0.000 0.429 310 H N 3.620 122.633 119.070 -0.095 0.000 2.823 310 H HA 0.451 5.279 4.556 0.454 0.000 0.332 310 H C -1.380 173.941 175.328 -0.011 0.000 0.980 310 H CA -0.757 55.278 56.048 -0.022 0.000 1.286 310 H CB 0.861 30.627 29.762 0.006 0.000 1.541 310 H HN 0.774 nan 8.280 nan 0.000 0.521 311 D N 5.431 125.661 120.400 -0.283 0.000 2.175 311 D HA 0.222 5.135 4.640 0.456 0.000 0.248 311 D C -0.231 176.015 176.300 -0.091 0.000 1.047 311 D CA -0.508 53.407 54.000 -0.141 0.000 0.883 311 D CB 1.899 42.662 40.800 -0.063 0.000 1.180 311 D HN 0.462 nan 8.370 nan 0.000 0.438 312 I N 1.291 121.910 120.570 0.083 0.000 2.411 312 I HA 0.058 4.502 4.170 0.456 0.000 0.284 312 I C -0.349 175.810 176.117 0.069 0.000 1.012 312 I CA -0.751 60.601 61.300 0.087 0.000 1.119 312 I CB 1.087 39.167 38.000 0.133 0.000 1.261 312 I HN 0.276 nan 8.210 nan 0.000 0.448 313 D N 5.832 126.258 120.400 0.044 0.000 2.704 313 D HA -0.214 4.700 4.640 0.456 0.000 0.232 313 D C 1.171 177.504 176.300 0.055 0.000 1.183 313 D CA 1.585 55.612 54.000 0.044 0.000 0.647 313 D CB -0.619 40.204 40.800 0.038 0.000 1.013 313 D HN 1.167 nan 8.370 nan 0.000 0.415 314 G N -2.154 106.695 108.800 0.081 0.000 2.176 314 G HA2 -0.300 3.933 3.960 0.456 0.000 0.253 314 G HA3 -0.300 3.933 3.960 0.456 0.000 0.253 314 G C 0.321 175.270 174.900 0.081 0.000 0.979 314 G CA 0.175 45.352 45.100 0.128 0.000 0.641 314 G HN 0.570 nan 8.290 nan 0.000 0.530 315 V N 3.312 123.208 119.914 -0.029 0.000 2.347 315 V HA 0.532 4.926 4.120 0.456 0.000 0.280 315 V C -1.608 174.256 176.094 -0.383 0.000 1.021 315 V CA -1.578 60.605 62.300 -0.194 0.000 0.847 315 V CB 1.888 33.627 31.823 -0.141 0.000 0.990 315 V HN 0.225 nan 8.190 nan 0.000 0.444 316 P HA 0.318 nan 4.420 nan 0.000 0.279 316 P C -0.982 175.914 177.300 -0.673 0.000 1.239 316 P CA -0.098 62.573 63.100 -0.716 0.000 0.789 316 P CB 0.924 32.087 31.700 -0.894 0.000 0.933 317 H N 1.659 120.543 119.070 -0.309 0.000 2.717 317 H HA 0.395 5.221 4.556 0.450 0.000 0.366 317 H C -0.280 174.849 175.328 -0.331 0.000 1.132 317 H CA -0.793 55.113 56.048 -0.237 0.000 1.180 317 H CB 1.943 31.663 29.762 -0.070 0.000 1.678 317 H HN 0.306 nan 8.280 nan 0.000 0.537 318 L N 4.637 125.703 121.223 -0.262 0.000 2.282 318 L HA 0.440 5.053 4.340 0.456 0.000 0.288 318 L C 0.321 177.096 176.870 -0.159 0.000 1.033 318 L CA -0.575 54.048 54.840 -0.363 0.000 0.807 318 L CB 0.861 42.564 42.059 -0.594 0.000 1.209 318 L HN 0.443 nan 8.230 nan 0.000 0.423 319 I N 1.067 121.541 120.570 -0.160 0.000 2.785 319 I HA 0.564 5.007 4.170 0.456 0.000 0.302 319 I C -1.157 174.809 176.117 -0.250 0.000 1.069 319 I CA -0.949 60.257 61.300 -0.157 0.000 1.045 319 I CB 2.274 40.250 38.000 -0.041 0.000 1.236 319 I HN 0.398 nan 8.210 nan 0.000 0.429 320 L N 5.075 126.086 121.223 -0.353 0.000 2.307 320 L HA 0.546 5.160 4.340 0.456 0.000 0.284 320 L C -0.725 175.930 176.870 -0.359 0.000 1.023 320 L CA -0.792 53.842 54.840 -0.343 0.000 0.810 320 L CB 1.667 43.514 42.059 -0.354 0.000 1.231 320 L HN 0.446 nan 8.230 nan 0.000 0.423 321 I N 2.233 122.673 120.570 -0.216 0.000 2.603 321 I HA 0.443 4.887 4.170 0.456 0.000 0.300 321 I C 0.504 176.557 176.117 -0.107 0.000 1.017 321 I CA -1.061 60.154 61.300 -0.142 0.000 1.098 321 I CB 1.760 39.730 38.000 -0.050 0.000 1.279 321 I HN 0.546 nan 8.210 nan 0.000 0.437 322 A N 3.233 126.007 122.820 -0.076 0.000 2.488 322 A HA 0.337 4.931 4.320 0.456 0.000 0.249 322 A C 1.012 178.593 177.584 -0.004 0.000 1.083 322 A CA 0.308 52.318 52.037 -0.046 0.000 0.768 322 A CB -0.031 18.979 19.000 0.016 0.000 1.017 322 A HN 0.866 nan 8.150 nan 0.000 0.496 323 S N 1.894 117.592 115.700 -0.002 0.000 2.575 323 S HA 0.227 4.971 4.470 0.456 0.000 0.215 323 S C 0.690 175.302 174.600 0.021 0.000 0.966 323 S CA 0.089 58.297 58.200 0.013 0.000 0.911 323 S CB -0.044 63.165 63.200 0.016 0.000 0.780 323 S HN 0.922 nan 8.310 nan 0.000 0.514 324 R N 0.403 120.918 120.500 0.025 0.000 2.728 324 R HA 0.209 4.822 4.340 0.456 0.000 0.274 324 R C -2.313 174.016 176.300 0.047 0.000 1.030 324 R CA -0.383 55.736 56.100 0.032 0.000 0.876 324 R CB 0.304 30.618 30.300 0.024 0.000 1.259 324 R HN 0.068 nan 8.270 nan 0.000 0.468 325 D N 2.017 122.447 120.400 0.050 0.000 2.458 325 D HA 0.250 5.163 4.640 0.456 0.000 0.243 325 D C 0.027 176.371 176.300 0.074 0.000 1.146 325 D CA 0.548 54.588 54.000 0.068 0.000 0.877 325 D CB 0.510 41.340 40.800 0.051 0.000 1.176 325 D HN 0.282 nan 8.370 nan 0.000 0.461 326 I N 1.593 122.234 120.570 0.118 0.000 2.406 326 I HA 0.409 4.852 4.170 0.456 0.000 0.290 326 I C 0.334 176.534 176.117 0.138 0.000 0.999 326 I CA -0.963 60.411 61.300 0.123 0.000 1.124 326 I CB 1.767 39.853 38.000 0.143 0.000 1.289 326 I HN 0.264 nan 8.210 nan 0.000 0.441 327 A N 4.669 127.544 122.820 0.091 0.000 2.302 327 A HA 0.781 5.375 4.320 0.456 0.000 0.285 327 A C 0.355 177.989 177.584 0.084 0.000 1.105 327 A CA -0.488 51.593 52.037 0.073 0.000 0.816 327 A CB 0.746 19.773 19.000 0.044 0.000 1.067 327 A HN 0.845 nan 8.150 nan 0.000 0.489 328 A N 0.391 123.250 122.820 0.065 0.000 2.540 328 A HA 0.464 5.058 4.320 0.456 0.000 0.239 328 A C 1.562 179.175 177.584 0.048 0.000 1.061 328 A CA 0.946 53.019 52.037 0.061 0.000 0.758 328 A CB -0.717 18.302 19.000 0.031 0.000 0.991 328 A HN 2.738 nan 8.150 nan 0.000 0.502 329 G N 1.308 110.138 108.800 0.051 0.000 2.213 329 G HA2 -0.187 4.047 3.960 0.456 0.000 0.236 329 G HA3 -0.187 4.047 3.960 0.456 0.000 0.236 329 G C 0.068 174.986 174.900 0.030 0.000 0.991 329 G CA 0.334 45.454 45.100 0.034 0.000 0.629 329 G HN 0.862 nan 8.290 nan 0.000 0.517 330 E N 1.072 121.296 120.200 0.039 0.000 2.354 330 E HA 0.353 4.976 4.350 0.456 0.000 0.269 330 E C 0.170 176.780 176.600 0.017 0.000 1.036 330 E CA -0.407 56.008 56.400 0.025 0.000 0.876 330 E CB 1.152 30.869 29.700 0.028 0.000 1.009 330 E HN 0.460 nan 8.360 nan 0.000 0.416 331 E N 3.071 123.271 120.200 -0.000 0.000 2.344 331 E HA 0.056 4.679 4.350 0.456 0.000 0.270 331 E C -0.638 175.953 176.600 -0.016 0.000 1.021 331 E CA -0.320 56.074 56.400 -0.009 0.000 0.887 331 E CB 0.556 30.241 29.700 -0.024 0.000 0.997 331 E HN 0.338 nan 8.360 nan 0.000 0.429 332 L N 5.641 126.855 121.223 -0.015 0.000 2.380 332 L HA 0.315 4.929 4.340 0.456 0.000 0.273 332 L C -0.162 176.719 176.870 0.017 0.000 1.138 332 L CA -0.067 54.761 54.840 -0.019 0.000 0.832 332 L CB 0.258 42.291 42.059 -0.042 0.000 1.124 332 L HN 0.481 nan 8.230 nan 0.000 0.454 333 L N 3.945 125.187 121.223 0.032 0.000 2.505 333 L HA 0.524 5.138 4.340 0.456 0.000 0.259 333 L C -1.160 175.767 176.870 0.095 0.000 0.952 333 L CA -0.801 54.041 54.840 0.003 0.000 0.840 333 L CB 2.182 44.184 42.059 -0.095 0.000 1.358 333 L HN 0.516 nan 8.230 nan 0.000 0.409 334 Y N -1.217 119.074 120.300 -0.014 0.000 2.655 334 Y HA 0.611 5.021 4.550 -0.234 0.000 0.336 334 Y C -1.162 174.750 175.900 0.019 0.000 1.154 334 Y CA -1.343 56.770 58.100 0.022 0.000 1.055 334 Y CB 1.178 39.699 38.460 0.102 0.000 1.295 334 Y HN 0.444 nan 8.280 nan 0.000 0.465 335 D N 1.082 121.586 120.400 0.173 0.000 2.336 335 D HA 0.100 5.014 4.640 0.456 0.000 0.249 335 D C 0.232 176.786 176.300 0.423 0.000 1.213 335 D CA 0.015 54.104 54.000 0.148 0.000 0.870 335 D CB 0.307 41.201 40.800 0.157 0.000 1.076 335 D HN 0.589 nan 8.370 nan 0.000 0.483 336 Y N 2.754 123.212 120.300 0.264 0.000 2.333 336 Y HA -0.008 4.985 4.550 0.739 0.000 0.290 336 Y C 2.345 178.246 175.900 0.001 0.000 1.144 336 Y CA 1.111 59.213 58.100 0.003 0.000 1.228 336 Y CB -0.548 37.842 38.460 -0.117 0.000 0.985 336 Y HN 0.727 nan 8.280 nan 0.000 0.542 337 G N -0.415 108.530 108.800 0.242 0.000 2.179 337 G HA2 -0.285 3.949 3.960 0.456 0.000 0.260 337 G HA3 -0.285 3.949 3.960 0.456 0.000 0.260 337 G C 0.088 175.029 174.900 0.069 0.000 0.977 337 G CA 0.319 45.511 45.100 0.153 0.000 0.641 337 G HN 0.382 nan 8.290 nan 0.000 0.533 338 D N 0.359 120.768 120.400 0.016 0.000 2.352 338 D HA 0.424 5.337 4.640 0.456 0.000 0.245 338 D C 1.405 177.660 176.300 -0.074 0.000 1.224 338 D CA -0.290 53.685 54.000 -0.041 0.000 0.879 338 D CB 0.271 41.024 40.800 -0.079 0.000 1.057 338 D HN 0.438 nan 8.370 nan 0.000 0.491 339 R N 1.638 122.108 120.500 -0.050 0.000 2.468 339 R HA 0.099 4.713 4.340 0.456 0.000 0.280 339 R C 0.745 177.005 176.300 -0.067 0.000 0.963 339 R CA -0.318 55.747 56.100 -0.058 0.000 1.083 339 R CB 0.494 30.776 30.300 -0.029 0.000 1.200 339 R HN 0.228 nan 8.270 nan 0.000 0.541 340 S N 1.781 117.438 115.700 -0.071 0.000 2.549 340 S HA -0.040 4.704 4.470 0.456 0.000 0.286 340 S C 1.590 176.146 174.600 -0.073 0.000 1.314 340 S CA -0.365 57.796 58.200 -0.065 0.000 1.062 340 S CB 0.822 63.986 63.200 -0.061 0.000 0.865 340 S HN 0.308 nan 8.310 nan 0.000 0.498 341 K N 4.842 125.205 120.400 -0.062 0.000 2.063 341 K HA -0.147 4.447 4.320 0.456 0.000 0.208 341 K C 1.919 178.478 176.600 -0.068 0.000 1.048 341 K CA 1.971 58.219 56.287 -0.064 0.000 0.928 341 K CB -1.258 31.212 32.500 -0.051 0.000 0.713 341 K HN 0.688 nan 8.250 nan 0.000 0.442 342 A N 1.155 123.940 122.820 -0.058 0.000 1.902 342 A HA -0.087 4.507 4.320 0.456 0.000 0.217 342 A C 2.397 179.946 177.584 -0.059 0.000 1.181 342 A CA 1.993 53.998 52.037 -0.053 0.000 0.623 342 A CB -0.655 18.323 19.000 -0.036 0.000 0.818 342 A HN 0.496 nan 8.150 nan 0.000 0.443 343 S N -0.306 115.361 115.700 -0.054 0.000 2.355 343 S HA -0.069 4.675 4.470 0.456 0.000 0.222 343 S C 1.799 176.335 174.600 -0.107 0.000 1.031 343 S CA 1.402 59.581 58.200 -0.035 0.000 0.993 343 S CB -0.437 62.719 63.200 -0.073 0.000 0.859 343 S HN 0.534 nan 8.310 nan 0.000 0.453 344 I N 1.281 121.760 120.570 -0.152 0.000 2.394 344 I HA -0.164 4.280 4.170 0.456 0.000 0.251 344 I C 2.612 178.626 176.117 -0.172 0.000 1.136 344 I CA 1.092 62.274 61.300 -0.196 0.000 1.425 344 I CB -0.261 37.642 38.000 -0.162 0.000 1.079 344 I HN 0.366 nan 8.210 nan 0.000 0.425 345 E N 1.241 121.360 120.200 -0.135 0.000 2.077 345 E HA -0.233 4.390 4.350 0.456 0.000 0.193 345 E C 2.228 178.724 176.600 -0.173 0.000 0.989 345 E CA 1.384 57.710 56.400 -0.123 0.000 0.800 345 E CB -0.007 29.637 29.700 -0.094 0.000 0.746 345 E HN 0.488 nan 8.360 nan 0.000 0.452 346 A N -0.102 122.573 122.820 -0.242 0.000 2.067 346 A HA -0.042 4.551 4.320 0.456 0.000 0.217 346 A C 0.412 177.563 177.584 -0.722 0.000 1.156 346 A CA 0.651 52.421 52.037 -0.445 0.000 0.683 346 A CB 0.065 18.771 19.000 -0.491 0.000 0.808 346 A HN 0.302 nan 8.150 nan 0.000 0.455 347 H N -1.595 117.297 119.070 -0.297 0.000 2.538 347 H HA 0.209 5.049 4.556 0.474 0.000 0.239 347 H C -2.416 172.475 175.328 -0.729 0.000 1.401 347 H CA -1.492 54.194 56.048 -0.602 0.000 1.499 347 H CB 0.745 29.927 29.762 -0.968 0.000 1.624 347 H HN 0.180 nan 8.280 nan 0.000 0.524 348 P HA -0.154 nan 4.420 nan 0.000 0.221 348 P C 1.829 179.112 177.300 -0.028 0.000 1.145 348 P CA 1.005 64.031 63.100 -0.124 0.000 0.795 348 P CB -0.098 31.608 31.700 0.009 0.000 0.775 349 W N -1.065 120.296 121.300 0.102 0.000 2.468 349 W HA -0.024 4.893 4.660 0.428 0.000 0.262 349 W C 0.981 177.545 176.519 0.075 0.000 1.241 349 W CA 0.214 57.629 57.345 0.117 0.000 1.232 349 W CB -1.632 27.860 29.460 0.054 0.000 1.124 349 W HN -0.039 nan 8.180 nan 0.000 0.597 350 L N 1.301 122.258 121.223 -0.444 0.000 2.362 350 L HA -0.117 4.496 4.340 0.456 0.000 0.219 350 L C 2.718 179.504 176.870 -0.141 0.000 1.134 350 L CA 1.377 55.904 54.840 -0.521 0.000 0.807 350 L CB -0.540 41.082 42.059 -0.728 0.000 0.927 350 L HN -0.066 nan 8.230 nan 0.000 0.447 351 K N -1.252 119.073 120.400 -0.126 0.000 2.459 351 K HA -0.005 4.589 4.320 0.456 0.000 0.193 351 K C 0.352 176.712 176.600 -0.400 0.000 1.030 351 K CA 0.308 56.433 56.287 -0.271 0.000 1.026 351 K CB 0.262 32.520 32.500 -0.403 0.000 0.809 351 K HN 0.315 nan 8.250 nan 0.000 0.504 352 H N 0.000 119.155 119.070 0.142 0.000 2.539 352 H HA 0.000 4.828 4.556 0.454 0.000 0.296 352 H CA 0.000 56.105 56.048 0.095 0.000 1.023 352 H CB 0.000 29.810 29.762 0.080 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496