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 3kmw_1_B DATA FIRST_RESID 249 DATA SEQUENCE AFDTLFDHAP DKLNVVKKTL ITFVNKHLNK LNLEVTELET QFADGVYLVL DATA SEQUENCE LMGLLEGYFV PLHSFFLTPD SFEQKVLNVS FAFELMQDGG LEKPKPRPED DATA SEQUENCE IVNCDLKSTL RVLYNLFTKY RNVE 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.624 177.584 0.067 0.000 1.274 249 A CA 0.000 52.081 52.037 0.073 0.000 0.836 249 A CB 0.000 19.057 19.000 0.096 0.000 0.831 250 F N 2.327 122.247 119.950 -0.050 0.000 2.259 250 F HA -0.014 4.514 4.527 0.002 0.000 0.298 250 F C 1.707 177.478 175.800 -0.049 0.000 1.088 250 F CA 2.192 60.118 58.000 -0.124 0.000 1.358 250 F CB 0.114 39.014 39.000 -0.167 0.000 1.040 250 F HN 0.289 nan 8.300 nan 0.000 0.505 251 D N -0.286 120.111 120.400 -0.005 0.000 2.084 251 D HA -0.180 4.461 4.640 0.002 0.000 0.194 251 D C 2.246 178.524 176.300 -0.037 0.000 0.990 251 D CA 2.151 56.135 54.000 -0.027 0.000 0.826 251 D CB -0.923 39.902 40.800 0.042 0.000 0.971 251 D HN 0.231 nan 8.370 nan 0.000 0.453 252 T N 1.517 116.079 114.554 0.014 0.000 2.721 252 T HA -0.149 4.202 4.350 0.002 0.000 0.268 252 T C 2.234 176.914 174.700 -0.032 0.000 1.038 252 T CA 0.775 62.915 62.100 0.067 0.000 1.145 252 T CB -0.327 68.571 68.868 0.051 0.000 0.858 252 T HN 0.106 nan 8.240 nan 0.000 0.459 253 L N -0.735 120.391 121.223 -0.162 0.000 2.072 253 L HA 0.045 4.386 4.340 0.002 0.000 0.205 253 L C 2.168 178.848 176.870 -0.316 0.000 1.079 253 L CA 1.153 55.840 54.840 -0.255 0.000 0.752 253 L CB -0.444 41.388 42.059 -0.379 0.000 0.906 253 L HN 0.184 nan 8.230 nan 0.000 0.436 254 F N 0.818 120.425 119.950 -0.571 0.000 2.098 254 F HA -0.196 4.332 4.527 0.002 0.000 0.294 254 F C 2.247 177.849 175.800 -0.329 0.000 1.107 254 F CA 1.664 59.377 58.000 -0.478 0.000 1.234 254 F CB -0.056 38.629 39.000 -0.525 0.000 1.002 254 F HN 0.073 nan 8.300 nan 0.000 0.472 255 D N -1.652 118.638 120.400 -0.184 0.000 2.194 255 D HA -0.085 4.556 4.640 0.002 0.000 0.204 255 D C 1.218 177.102 176.300 -0.693 0.000 0.964 255 D CA 1.262 54.984 54.000 -0.465 0.000 0.846 255 D CB -0.225 40.229 40.800 -0.576 0.000 0.962 255 D HN 0.460 nan 8.370 nan 0.000 0.490 256 H N -1.318 117.687 119.070 -0.109 0.000 2.767 256 H HA 0.568 5.125 4.556 0.002 0.000 0.260 256 H C -0.215 175.051 175.328 -0.103 0.000 1.172 256 H CA -0.039 55.954 56.048 -0.092 0.000 1.048 256 H CB 1.133 30.860 29.762 -0.060 0.000 1.697 256 H HN -0.036 nan 8.280 nan 0.000 0.606 257 A N 1.512 124.282 122.820 -0.084 0.000 3.409 257 A HA 0.380 4.702 4.320 0.002 0.000 0.282 257 A C -2.241 175.262 177.584 -0.136 0.000 1.064 257 A CA -0.902 51.082 52.037 -0.088 0.000 0.889 257 A CB 0.640 19.593 19.000 -0.079 0.000 1.251 257 A HN -0.081 nan 8.150 nan 0.000 0.538 258 P HA -0.116 nan 4.420 nan 0.000 0.217 258 P C 0.840 178.074 177.300 -0.110 0.000 1.151 258 P CA 1.696 64.702 63.100 -0.156 0.000 0.828 258 P CB 0.200 31.818 31.700 -0.137 0.000 0.788 259 D N 0.014 120.367 120.400 -0.078 0.000 2.117 259 D HA -0.169 4.472 4.640 0.002 0.000 0.198 259 D C 1.604 177.871 176.300 -0.055 0.000 0.982 259 D CA 1.336 55.303 54.000 -0.056 0.000 0.828 259 D CB -0.930 39.846 40.800 -0.040 0.000 0.967 259 D HN 0.081 nan 8.370 nan 0.000 0.464 260 K N 0.453 120.816 120.400 -0.063 0.000 2.001 260 K HA -0.027 4.294 4.320 0.002 0.000 0.208 260 K C 2.413 178.967 176.600 -0.077 0.000 1.048 260 K CA 0.260 56.511 56.287 -0.061 0.000 0.932 260 K CB -0.890 31.573 32.500 -0.063 0.000 0.715 260 K HN 0.241 nan 8.250 nan 0.000 0.437 261 L N 1.998 123.150 121.223 -0.119 0.000 2.051 261 L HA -0.281 4.060 4.340 0.002 0.000 0.214 261 L C 1.692 178.513 176.870 -0.083 0.000 1.076 261 L CA 1.581 56.337 54.840 -0.140 0.000 0.758 261 L CB -0.251 41.664 42.059 -0.239 0.000 0.890 261 L HN 0.251 nan 8.230 nan 0.000 0.433 262 N N -0.998 117.658 118.700 -0.072 0.000 2.300 262 N HA -0.106 4.635 4.740 0.002 0.000 0.179 262 N C 1.764 177.261 175.510 -0.022 0.000 1.016 262 N CA 1.211 54.237 53.050 -0.040 0.000 0.876 262 N CB -0.405 38.059 38.487 -0.039 0.000 0.979 262 N HN 0.209 nan 8.380 nan 0.000 0.432 263 V N 1.213 121.110 119.914 -0.029 0.000 2.220 263 V HA -0.216 3.905 4.120 0.002 0.000 0.246 263 V C 2.482 178.557 176.094 -0.032 0.000 1.049 263 V CA 1.417 63.703 62.300 -0.023 0.000 1.003 263 V CB -0.684 31.126 31.823 -0.022 0.000 0.634 263 V HN 0.045 nan 8.190 nan 0.000 0.444 264 V N -0.361 119.530 119.914 -0.039 0.000 2.317 264 V HA -0.339 3.782 4.120 0.002 0.000 0.251 264 V C 2.546 178.629 176.094 -0.019 0.000 1.065 264 V CA 2.194 64.466 62.300 -0.046 0.000 1.049 264 V CB -0.726 31.101 31.823 0.007 0.000 0.651 264 V HN 0.531 nan 8.190 nan 0.000 0.450 265 K N -0.380 120.031 120.400 0.019 0.000 2.026 265 K HA -0.202 4.119 4.320 0.002 0.000 0.208 265 K C 2.329 178.966 176.600 0.062 0.000 1.048 265 K CA 1.202 57.524 56.287 0.059 0.000 0.929 265 K CB -0.314 32.221 32.500 0.058 0.000 0.713 265 K HN 0.249 nan 8.250 nan 0.000 0.439 266 K N 0.811 121.234 120.400 0.038 0.000 2.147 266 K HA -0.092 4.229 4.320 0.002 0.000 0.205 266 K C 1.836 178.471 176.600 0.058 0.000 1.049 266 K CA 1.356 57.672 56.287 0.048 0.000 0.936 266 K CB -0.030 32.489 32.500 0.031 0.000 0.722 266 K HN 0.127 nan 8.250 nan 0.000 0.446 267 T N 1.657 116.222 114.554 0.018 0.000 2.851 267 T HA -0.003 4.348 4.350 0.002 0.000 0.262 267 T C 1.928 176.676 174.700 0.080 0.000 1.043 267 T CA 0.671 62.772 62.100 0.002 0.000 1.140 267 T CB -0.031 68.735 68.868 -0.170 0.000 0.872 267 T HN 0.141 nan 8.240 nan 0.000 0.446 268 L N 0.752 122.011 121.223 0.060 0.000 2.127 268 L HA -0.080 4.261 4.340 0.002 0.000 0.211 268 L C 2.425 179.471 176.870 0.294 0.000 1.089 268 L CA 0.775 55.743 54.840 0.213 0.000 0.757 268 L CB -0.585 41.577 42.059 0.171 0.000 0.899 268 L HN 0.253 nan 8.230 nan 0.000 0.434 269 I N -0.194 120.504 120.570 0.212 0.000 2.226 269 I HA -0.237 3.934 4.170 0.002 0.000 0.245 269 I C 2.547 178.777 176.117 0.188 0.000 1.100 269 I CA 1.698 63.119 61.300 0.201 0.000 1.374 269 I CB -1.314 36.772 38.000 0.144 0.000 1.057 269 I HN 0.322 nan 8.210 nan 0.000 0.413 270 T N 1.561 116.225 114.554 0.182 0.000 2.622 270 T HA -0.250 4.101 4.350 0.002 0.000 0.266 270 T C 1.762 176.591 174.700 0.215 0.000 1.047 270 T CA 1.668 63.871 62.100 0.172 0.000 1.159 270 T CB -0.870 68.104 68.868 0.176 0.000 0.863 270 T HN 0.226 nan 8.240 nan 0.000 0.422 271 F N 3.011 123.068 119.950 0.177 0.000 2.025 271 F HA -0.225 4.303 4.527 0.002 0.000 0.297 271 F C 2.505 178.427 175.800 0.204 0.000 1.132 271 F CA 1.827 59.967 58.000 0.233 0.000 1.191 271 F CB -0.988 38.276 39.000 0.441 0.000 0.963 271 F HN 0.056 nan 8.300 nan 0.000 0.481 272 V N -0.612 119.371 119.914 0.114 0.000 2.515 272 V HA -0.225 3.896 4.120 0.002 0.000 0.250 272 V C 2.009 178.111 176.094 0.013 0.000 1.058 272 V CA 2.290 64.606 62.300 0.026 0.000 1.064 272 V CB -1.068 30.971 31.823 0.359 0.000 0.675 272 V HN 0.477 nan 8.190 nan 0.000 0.461 273 N N 0.820 119.543 118.700 0.038 0.000 2.354 273 N HA -0.111 4.630 4.740 0.002 0.000 0.179 273 N C 1.812 177.265 175.510 -0.095 0.000 1.021 273 N CA 1.454 54.497 53.050 -0.013 0.000 0.887 273 N CB -0.201 38.300 38.487 0.025 0.000 0.974 273 N HN 0.656 nan 8.380 nan 0.000 0.437 274 K N 0.874 121.173 120.400 -0.169 0.000 2.001 274 K HA -0.190 4.131 4.320 0.002 0.000 0.214 274 K C 1.700 178.050 176.600 -0.416 0.000 1.050 274 K CA 1.398 57.494 56.287 -0.320 0.000 0.934 274 K CB -0.045 32.176 32.500 -0.466 0.000 0.718 274 K HN 0.294 nan 8.250 nan 0.000 0.443 275 H N 0.446 119.391 119.070 -0.207 0.000 2.284 275 H HA -0.062 4.495 4.556 0.001 0.000 0.304 275 H C 2.364 177.591 175.328 -0.168 0.000 1.069 275 H CA 1.514 57.434 56.048 -0.213 0.000 1.327 275 H CB -0.464 29.104 29.762 -0.323 0.000 1.387 275 H HN 0.183 nan 8.280 nan 0.000 0.498 276 L N 1.037 122.224 121.223 -0.060 0.000 2.265 276 L HA -0.146 4.195 4.340 0.002 0.000 0.215 276 L C 2.135 178.931 176.870 -0.124 0.000 1.117 276 L CA 0.394 55.154 54.840 -0.135 0.000 0.782 276 L CB -0.383 41.530 42.059 -0.245 0.000 0.914 276 L HN 0.183 nan 8.230 nan 0.000 0.441 277 N N 0.909 119.554 118.700 -0.092 0.000 2.104 277 N HA -0.189 4.552 4.740 0.002 0.000 0.190 277 N C 1.681 177.156 175.510 -0.058 0.000 1.024 277 N CA 1.236 54.244 53.050 -0.070 0.000 0.853 277 N CB -0.172 38.280 38.487 -0.059 0.000 1.008 277 N HN 0.341 nan 8.380 nan 0.000 0.424 278 K N 0.382 120.747 120.400 -0.057 0.000 2.228 278 K HA -0.077 4.244 4.320 0.002 0.000 0.205 278 K C 1.289 177.868 176.600 -0.034 0.000 1.045 278 K CA 0.787 57.050 56.287 -0.041 0.000 0.931 278 K CB -0.086 32.394 32.500 -0.033 0.000 0.727 278 K HN 0.233 nan 8.250 nan 0.000 0.458 279 L N 0.257 121.452 121.223 -0.047 0.000 2.667 279 L HA 0.129 4.470 4.340 0.002 0.000 0.232 279 L C -0.614 176.234 176.870 -0.037 0.000 1.138 279 L CA -0.174 54.645 54.840 -0.036 0.000 0.921 279 L CB -0.536 41.497 42.059 -0.043 0.000 1.180 279 L HN 0.289 nan 8.230 nan 0.000 0.487 280 N N 0.892 119.567 118.700 -0.041 0.000 2.727 280 N HA -0.173 4.568 4.740 0.002 0.000 0.251 280 N C -0.912 174.574 175.510 -0.039 0.000 1.040 280 N CA 0.086 53.117 53.050 -0.031 0.000 0.712 280 N CB -1.182 37.297 38.487 -0.013 0.000 0.912 280 N HN 0.249 nan 8.380 nan 0.000 0.545 281 L N 0.135 121.310 121.223 -0.081 0.000 2.438 281 L HA 0.436 4.777 4.340 0.002 0.000 0.270 281 L C -0.176 176.627 176.870 -0.112 0.000 0.972 281 L CA -0.502 54.266 54.840 -0.120 0.000 0.831 281 L CB 2.117 43.988 42.059 -0.314 0.000 1.273 281 L HN 0.143 nan 8.230 nan 0.000 0.405 282 E N 2.186 122.367 120.200 -0.031 0.000 2.183 282 E HA 0.483 4.834 4.350 0.002 0.000 0.271 282 E C -1.440 175.192 176.600 0.053 0.000 0.919 282 E CA -0.702 55.699 56.400 0.001 0.000 0.781 282 E CB 2.706 32.417 29.700 0.019 0.000 1.140 282 E HN 0.265 nan 8.360 nan 0.000 0.402 283 V N 4.051 124.003 119.914 0.064 0.000 2.350 283 V HA 0.095 4.216 4.120 0.002 0.000 0.276 283 V C 1.165 177.317 176.094 0.097 0.000 1.028 283 V CA 0.009 62.369 62.300 0.100 0.000 0.860 283 V CB 1.108 33.018 31.823 0.146 0.000 0.990 283 V HN 0.904 nan 8.190 nan 0.000 0.453 284 T N 0.709 115.310 114.554 0.078 0.000 3.023 284 T HA 0.184 4.535 4.350 0.002 0.000 0.249 284 T C 0.513 175.261 174.700 0.081 0.000 1.050 284 T CA 0.075 62.218 62.100 0.071 0.000 1.088 284 T CB 0.383 69.282 68.868 0.051 0.000 0.946 284 T HN 0.549 nan 8.240 nan 0.000 0.480 285 E N 0.685 120.933 120.200 0.079 0.000 2.235 285 E HA 0.424 4.775 4.350 0.002 0.000 0.252 285 E C 0.337 177.017 176.600 0.133 0.000 0.886 285 E CA -0.362 56.091 56.400 0.089 0.000 0.767 285 E CB 1.169 30.902 29.700 0.055 0.000 1.205 285 E HN 0.242 nan 8.360 nan 0.000 0.421 286 L N 3.287 124.627 121.223 0.195 0.000 2.291 286 L HA -0.073 4.268 4.340 0.002 0.000 0.214 286 L C 1.373 178.405 176.870 0.270 0.000 1.120 286 L CA 0.769 55.790 54.840 0.303 0.000 0.799 286 L CB -0.093 42.138 42.059 0.287 0.000 0.925 286 L HN 0.521 nan 8.230 nan 0.000 0.446 287 E N -0.551 119.757 120.200 0.180 0.000 2.285 287 E HA -0.119 4.232 4.350 0.002 0.000 0.194 287 E C 1.892 178.569 176.600 0.128 0.000 0.997 287 E CA 1.515 58.006 56.400 0.153 0.000 0.845 287 E CB -0.017 29.754 29.700 0.118 0.000 0.782 287 E HN 0.500 nan 8.360 nan 0.000 0.491 288 T N -3.897 110.716 114.554 0.098 0.000 2.969 288 T HA 0.107 4.458 4.350 0.002 0.000 0.258 288 T C 1.551 176.236 174.700 -0.023 0.000 0.962 288 T CA -0.322 61.806 62.100 0.045 0.000 0.903 288 T CB 0.034 68.912 68.868 0.016 0.000 1.177 288 T HN -0.093 nan 8.240 nan 0.000 0.511 289 Q N -0.302 119.454 119.800 -0.073 0.000 2.451 289 Q HA 0.283 4.624 4.340 0.002 0.000 0.206 289 Q C 0.299 175.945 176.000 -0.591 0.000 0.947 289 Q CA 0.677 56.271 55.803 -0.349 0.000 0.937 289 Q CB -0.097 28.426 28.738 -0.359 0.000 1.025 289 Q HN 0.584 nan 8.270 nan 0.000 0.511 290 F N -1.526 118.413 119.950 -0.019 0.000 2.678 290 F HA 0.293 4.820 4.527 0.001 0.000 0.305 290 F C 1.774 177.567 175.800 -0.012 0.000 1.090 290 F CA -0.004 58.002 58.000 0.010 0.000 1.272 290 F CB 0.136 39.192 39.000 0.093 0.000 1.060 290 F HN -0.010 nan 8.300 nan 0.000 0.576 291 A N 0.679 123.553 122.820 0.090 0.000 1.940 291 A HA -0.232 4.089 4.320 0.002 0.000 0.219 291 A C 1.879 179.460 177.584 -0.006 0.000 1.176 291 A CA 2.175 54.241 52.037 0.047 0.000 0.631 291 A CB -0.727 18.292 19.000 0.030 0.000 0.814 291 A HN 0.406 nan 8.150 nan 0.000 0.446 292 D N -2.270 118.106 120.400 -0.040 0.000 2.349 292 D HA 0.259 4.900 4.640 0.002 0.000 0.224 292 D C 1.242 177.545 176.300 0.004 0.000 1.029 292 D CA 1.112 55.086 54.000 -0.044 0.000 0.879 292 D CB -0.481 40.281 40.800 -0.064 0.000 0.906 292 D HN 0.755 nan 8.370 nan 0.000 0.528 293 G N -0.303 108.520 108.800 0.039 0.000 2.304 293 G HA2 -0.394 3.567 3.960 0.002 0.000 0.252 293 G HA3 -0.394 3.567 3.960 0.002 0.000 0.252 293 G C 1.236 176.243 174.900 0.178 0.000 1.014 293 G CA 0.475 45.629 45.100 0.091 0.000 0.619 293 G HN 0.348 nan 8.290 nan 0.000 0.525 294 V N 0.501 120.534 119.914 0.198 0.000 2.261 294 V HA -0.182 3.939 4.120 0.002 0.000 0.246 294 V C 2.362 178.686 176.094 0.384 0.000 1.047 294 V CA 2.527 65.032 62.300 0.341 0.000 1.015 294 V CB -0.787 31.215 31.823 0.298 0.000 0.642 294 V HN 0.446 nan 8.190 nan 0.000 0.446 295 Y N -0.055 120.317 120.300 0.119 0.000 2.224 295 Y HA -0.114 4.438 4.550 0.003 0.000 0.289 295 Y C 2.327 178.380 175.900 0.254 0.000 1.146 295 Y CA 0.595 58.779 58.100 0.140 0.000 1.182 295 Y CB -1.029 37.383 38.460 -0.081 0.000 0.983 295 Y HN 0.178 nan 8.280 nan 0.000 0.524 296 L N -1.401 120.086 121.223 0.440 0.000 2.046 296 L HA -0.204 4.137 4.340 0.002 0.000 0.208 296 L C 2.350 179.247 176.870 0.044 0.000 1.077 296 L CA 0.818 55.798 54.840 0.234 0.000 0.747 296 L CB -0.750 41.416 42.059 0.177 0.000 0.896 296 L HN 0.019 nan 8.230 nan 0.000 0.432 297 V N 0.107 120.012 119.914 -0.014 0.000 2.261 297 V HA -0.297 3.824 4.120 0.002 0.000 0.246 297 V C 2.394 178.358 176.094 -0.216 0.000 1.047 297 V CA 1.715 63.883 62.300 -0.221 0.000 1.015 297 V CB -0.416 31.095 31.823 -0.520 0.000 0.642 297 V HN 0.332 nan 8.190 nan 0.000 0.446 298 L N -0.823 120.327 121.223 -0.121 0.000 2.042 298 L HA -0.221 4.120 4.340 0.002 0.000 0.210 298 L C 2.494 179.288 176.870 -0.127 0.000 1.076 298 L CA 1.554 56.344 54.840 -0.084 0.000 0.749 298 L CB -0.597 41.469 42.059 0.011 0.000 0.893 298 L HN 0.323 nan 8.230 nan 0.000 0.432 299 L N -0.846 120.324 121.223 -0.087 0.000 2.017 299 L HA -0.240 4.101 4.340 0.002 0.000 0.208 299 L C 2.816 179.498 176.870 -0.313 0.000 1.073 299 L CA 1.260 56.002 54.840 -0.165 0.000 0.745 299 L CB -0.147 41.880 42.059 -0.053 0.000 0.894 299 L HN 0.333 nan 8.230 nan 0.000 0.432 300 M N -0.658 118.781 119.600 -0.268 0.000 2.108 300 M HA -0.160 4.321 4.480 0.002 0.000 0.261 300 M C 2.258 178.212 176.300 -0.576 0.000 1.066 300 M CA 1.847 56.939 55.300 -0.346 0.000 1.107 300 M CB -1.971 30.517 32.600 -0.187 0.000 1.356 300 M HN 0.290 nan 8.290 nan 0.000 0.406 301 G N -0.156 108.312 108.800 -0.553 0.000 2.402 301 G HA2 -0.143 3.818 3.960 0.002 0.000 0.216 301 G HA3 -0.143 3.818 3.960 0.002 0.000 0.216 301 G C 1.699 176.221 174.900 -0.629 0.000 1.162 301 G CA 0.480 45.071 45.100 -0.849 0.000 0.777 301 G HN 0.412 nan 8.290 nan 0.000 0.539 302 L N -0.310 120.662 121.223 -0.418 0.000 2.046 302 L HA -0.047 4.294 4.340 0.002 0.000 0.208 302 L C 2.648 179.239 176.870 -0.466 0.000 1.077 302 L CA 0.427 55.060 54.840 -0.345 0.000 0.747 302 L CB -0.314 41.593 42.059 -0.253 0.000 0.896 302 L HN 0.115 nan 8.230 nan 0.000 0.432 303 L N -1.041 119.794 121.223 -0.646 0.000 2.240 303 L HA -0.067 4.274 4.340 0.002 0.000 0.211 303 L C 2.152 178.704 176.870 -0.530 0.000 1.106 303 L CA 1.526 55.924 54.840 -0.736 0.000 0.793 303 L CB -0.620 40.764 42.059 -1.127 0.000 0.927 303 L HN 0.238 nan 8.230 nan 0.000 0.446 304 E N -1.007 118.860 120.200 -0.554 0.000 2.526 304 E HA 0.257 4.608 4.350 0.002 0.000 0.208 304 E C 0.923 177.332 176.600 -0.317 0.000 0.997 304 E CA 0.620 56.812 56.400 -0.346 0.000 0.961 304 E CB 0.579 30.152 29.700 -0.213 0.000 1.030 304 E HN 0.322 nan 8.360 nan 0.000 0.483 305 G N 1.992 110.550 108.800 -0.403 0.000 2.171 305 G HA2 -0.272 3.689 3.960 0.002 0.000 0.238 305 G HA3 -0.272 3.689 3.960 0.002 0.000 0.238 305 G C -0.275 174.583 174.900 -0.071 0.000 1.039 305 G CA 0.733 45.723 45.100 -0.182 0.000 0.759 305 G HN 0.265 nan 8.290 nan 0.000 0.501 306 Y N -2.662 117.632 120.300 -0.011 0.000 2.581 306 Y HA 0.813 5.363 4.550 -0.001 0.000 0.345 306 Y C -0.311 175.639 175.900 0.083 0.000 1.036 306 Y CA -3.460 54.661 58.100 0.035 0.000 1.042 306 Y CB 0.799 39.262 38.460 0.004 0.000 1.289 306 Y HN 0.306 nan 8.280 nan 0.000 0.471 307 F N 1.659 121.730 119.950 0.203 0.000 2.379 307 F HA 0.677 5.206 4.527 0.003 0.000 0.332 307 F C -0.881 175.049 175.800 0.218 0.000 1.096 307 F CA -1.191 56.901 58.000 0.154 0.000 1.105 307 F CB 1.184 40.240 39.000 0.093 0.000 1.189 307 F HN 0.358 nan 8.300 nan 0.000 0.515 308 V N 7.103 126.558 119.914 -0.764 0.000 2.328 308 V HA 0.307 4.428 4.120 0.002 0.000 0.278 308 V C -2.160 173.349 176.094 -0.975 0.000 1.021 308 V CA -1.963 59.998 62.300 -0.565 0.000 0.838 308 V CB 0.787 32.436 31.823 -0.291 0.000 0.999 308 V HN 0.660 nan 8.190 nan 0.000 0.447 309 P HA 0.086 nan 4.420 nan 0.000 0.265 309 P C 1.069 178.158 177.300 -0.351 0.000 1.187 309 P CA 0.178 63.047 63.100 -0.384 0.000 0.766 309 P CB 0.623 32.062 31.700 -0.434 0.000 0.820 310 L N 2.117 123.251 121.223 -0.149 0.000 2.362 310 L HA -0.167 4.174 4.340 0.002 0.000 0.219 310 L C 1.931 178.609 176.870 -0.321 0.000 1.134 310 L CA 1.333 56.054 54.840 -0.198 0.000 0.807 310 L CB -1.034 40.988 42.059 -0.063 0.000 0.927 310 L HN 0.629 nan 8.230 nan 0.000 0.447 311 H N -3.530 115.447 119.070 -0.154 0.000 2.551 311 H HA 0.105 4.661 4.556 0.001 0.000 0.266 311 H C 1.988 177.149 175.328 -0.277 0.000 0.977 311 H CA 0.565 56.487 56.048 -0.211 0.000 1.163 311 H CB -0.206 29.481 29.762 -0.126 0.000 1.381 311 H HN 0.003 nan 8.280 nan 0.000 0.581 312 S N -0.120 115.292 115.700 -0.480 0.000 2.528 312 S HA 0.177 4.648 4.470 0.002 0.000 0.219 312 S C -0.231 174.050 174.600 -0.532 0.000 0.985 312 S CA 0.292 58.226 58.200 -0.443 0.000 0.914 312 S CB -0.183 62.772 63.200 -0.408 0.000 0.776 312 S HN 0.580 nan 8.310 nan 0.000 0.526 313 F N -1.767 117.782 119.950 -0.669 0.000 2.831 313 F HA 0.642 5.169 4.527 0.001 0.000 0.318 313 F C -1.994 173.455 175.800 -0.585 0.000 1.174 313 F CA -2.516 55.109 58.000 -0.626 0.000 0.918 313 F CB 0.398 39.189 39.000 -0.349 0.000 1.364 313 F HN -0.206 nan 8.300 nan 0.000 0.475 314 F N 3.037 122.829 119.950 -0.263 0.000 2.303 314 F HA 0.418 4.947 4.527 0.003 0.000 0.368 314 F C 0.991 176.549 175.800 -0.404 0.000 1.105 314 F CA -0.569 57.243 58.000 -0.312 0.000 1.153 314 F CB 1.264 40.191 39.000 -0.122 0.000 1.362 314 F HN 0.549 nan 8.300 nan 0.000 0.511 315 L N 2.530 123.427 121.223 -0.544 0.000 2.131 315 L HA -0.080 4.261 4.340 0.002 0.000 0.210 315 L C 1.463 178.306 176.870 -0.045 0.000 1.092 315 L CA 1.800 56.438 54.840 -0.337 0.000 0.759 315 L CB -0.433 41.426 42.059 -0.334 0.000 0.903 315 L HN 0.627 nan 8.230 nan 0.000 0.435 316 T N -1.686 112.857 114.554 -0.019 0.000 3.327 316 T HA 0.456 4.807 4.350 0.002 0.000 0.373 316 T C -2.475 172.239 174.700 0.024 0.000 1.589 316 T CA -1.672 60.436 62.100 0.013 0.000 1.497 316 T CB 0.227 69.098 68.868 0.004 0.000 1.032 316 T HN 0.042 nan 8.240 nan 0.000 0.640 317 P HA 0.289 nan 4.420 nan 0.000 0.268 317 P C -0.295 176.963 177.300 -0.070 0.000 1.205 317 P CA 0.104 63.182 63.100 -0.036 0.000 0.771 317 P CB 1.003 32.675 31.700 -0.047 0.000 0.858 318 D N 0.216 120.546 120.400 -0.118 0.000 2.501 318 D HA 0.139 4.780 4.640 0.002 0.000 0.224 318 D C -0.343 175.909 176.300 -0.080 0.000 1.202 318 D CA -0.091 53.863 54.000 -0.077 0.000 0.829 318 D CB 0.222 40.989 40.800 -0.056 0.000 1.023 318 D HN 0.387 nan 8.370 nan 0.000 0.499 319 S N -2.121 113.517 115.700 -0.104 0.000 2.587 319 S HA 0.181 4.652 4.470 0.002 0.000 0.269 319 S C 0.400 174.986 174.600 -0.022 0.000 1.154 319 S CA -0.881 57.290 58.200 -0.049 0.000 0.824 319 S CB 0.100 63.257 63.200 -0.070 0.000 1.118 319 S HN -0.082 nan 8.310 nan 0.000 0.462 320 F N 1.873 121.772 119.950 -0.086 0.000 2.126 320 F HA -0.036 4.493 4.527 0.002 0.000 0.299 320 F C 2.032 177.782 175.800 -0.084 0.000 1.096 320 F CA 2.346 60.305 58.000 -0.069 0.000 1.255 320 F CB -0.358 38.614 39.000 -0.047 0.000 0.997 320 F HN 0.747 nan 8.300 nan 0.000 0.479 321 E N 0.445 120.646 120.200 0.001 0.000 2.058 321 E HA -0.255 4.096 4.350 0.002 0.000 0.194 321 E C 2.208 178.655 176.600 -0.255 0.000 0.997 321 E CA 1.892 58.225 56.400 -0.113 0.000 0.801 321 E CB -0.529 29.146 29.700 -0.041 0.000 0.746 321 E HN 0.592 nan 8.360 nan 0.000 0.450 322 Q N 0.080 119.669 119.800 -0.353 0.000 2.172 322 Q HA -0.066 4.275 4.340 0.002 0.000 0.200 322 Q C 1.958 177.800 176.000 -0.262 0.000 0.964 322 Q CA 0.994 56.456 55.803 -0.568 0.000 0.855 322 Q CB -0.010 28.166 28.738 -0.937 0.000 0.918 322 Q HN 0.202 nan 8.270 nan 0.000 0.444 323 K N -0.032 120.225 120.400 -0.238 0.000 2.057 323 K HA -0.099 4.222 4.320 0.002 0.000 0.206 323 K C 2.084 178.546 176.600 -0.230 0.000 1.050 323 K CA 1.221 57.397 56.287 -0.185 0.000 0.935 323 K CB -0.066 32.313 32.500 -0.203 0.000 0.715 323 K HN 0.016 nan 8.250 nan 0.000 0.439 324 V N 2.150 121.838 119.914 -0.377 0.000 2.343 324 V HA -0.242 3.879 4.120 0.002 0.000 0.247 324 V C 2.280 178.264 176.094 -0.183 0.000 1.051 324 V CA 1.581 63.669 62.300 -0.353 0.000 1.036 324 V CB -0.447 31.118 31.823 -0.430 0.000 0.654 324 V HN 0.274 nan 8.190 nan 0.000 0.451 325 L N 0.035 121.196 121.223 -0.103 0.000 2.012 325 L HA -0.212 4.129 4.340 0.002 0.000 0.210 325 L C 2.516 179.455 176.870 0.115 0.000 1.073 325 L CA 1.674 56.535 54.840 0.034 0.000 0.748 325 L CB -0.748 41.387 42.059 0.126 0.000 0.891 325 L HN 0.383 nan 8.230 nan 0.000 0.431 326 N N -0.305 118.482 118.700 0.145 0.000 2.043 326 N HA -0.159 4.582 4.740 0.002 0.000 0.193 326 N C 1.836 177.393 175.510 0.079 0.000 1.037 326 N CA 1.327 54.507 53.050 0.216 0.000 0.851 326 N CB -0.564 38.059 38.487 0.227 0.000 1.027 326 N HN 0.066 nan 8.380 nan 0.000 0.422 327 V N 0.614 120.470 119.914 -0.097 0.000 2.343 327 V HA -0.188 3.933 4.120 0.002 0.000 0.247 327 V C 2.239 178.006 176.094 -0.546 0.000 1.051 327 V CA 1.594 63.684 62.300 -0.349 0.000 1.036 327 V CB -0.684 30.872 31.823 -0.444 0.000 0.654 327 V HN 0.277 nan 8.190 nan 0.000 0.451 328 S N -0.301 115.209 115.700 -0.318 0.000 2.368 328 S HA -0.192 4.279 4.470 0.002 0.000 0.225 328 S C 1.787 176.392 174.600 0.009 0.000 1.030 328 S CA 1.813 59.906 58.200 -0.178 0.000 0.999 328 S CB -0.467 62.713 63.200 -0.033 0.000 0.844 328 S HN 0.603 nan 8.310 nan 0.000 0.459 329 F N 2.704 122.606 119.950 -0.081 0.000 2.134 329 F HA -0.096 4.432 4.527 0.001 0.000 0.299 329 F C 2.306 178.084 175.800 -0.037 0.000 1.097 329 F CA 0.904 58.880 58.000 -0.041 0.000 1.264 329 F CB -0.907 38.077 39.000 -0.028 0.000 1.001 329 F HN 0.167 nan 8.300 nan 0.000 0.479 330 A N 0.342 123.076 122.820 -0.144 0.000 1.883 330 A HA -0.188 4.133 4.320 0.002 0.000 0.217 330 A C 2.161 179.768 177.584 0.039 0.000 1.186 330 A CA 1.754 53.699 52.037 -0.153 0.000 0.624 330 A CB -1.442 17.529 19.000 -0.047 0.000 0.822 330 A HN 0.403 nan 8.150 nan 0.000 0.444 331 F N 0.568 120.468 119.950 -0.084 0.000 2.134 331 F HA -0.113 4.415 4.527 0.001 0.000 0.299 331 F C 2.482 178.234 175.800 -0.081 0.000 1.097 331 F CA 1.200 59.163 58.000 -0.062 0.000 1.264 331 F CB -1.015 37.968 39.000 -0.027 0.000 1.001 331 F HN 0.267 nan 8.300 nan 0.000 0.479 332 E N 0.481 120.739 120.200 0.097 0.000 2.058 332 E HA -0.186 4.165 4.350 0.002 0.000 0.194 332 E C 2.558 179.099 176.600 -0.099 0.000 0.997 332 E CA 0.895 57.291 56.400 -0.007 0.000 0.801 332 E CB -0.824 28.874 29.700 -0.003 0.000 0.746 332 E HN 0.368 nan 8.360 nan 0.000 0.450 333 L N 0.139 121.222 121.223 -0.233 0.000 2.046 333 L HA -0.180 4.161 4.340 0.002 0.000 0.208 333 L C 2.711 179.548 176.870 -0.055 0.000 1.077 333 L CA 1.064 55.776 54.840 -0.213 0.000 0.747 333 L CB -0.524 41.349 42.059 -0.309 0.000 0.896 333 L HN 0.144 nan 8.230 nan 0.000 0.432 334 M N -0.669 118.919 119.600 -0.021 0.000 2.088 334 M HA -0.313 4.168 4.480 0.002 0.000 0.256 334 M C 2.343 178.652 176.300 0.015 0.000 1.071 334 M CA 1.963 57.278 55.300 0.024 0.000 1.097 334 M CB -0.598 32.016 32.600 0.023 0.000 1.315 334 M HN 0.287 nan 8.290 nan 0.000 0.406 335 Q N 0.027 119.825 119.800 -0.005 0.000 2.170 335 Q HA -0.169 4.172 4.340 0.002 0.000 0.203 335 Q C 1.560 177.556 176.000 -0.008 0.000 0.976 335 Q CA 1.061 56.857 55.803 -0.011 0.000 0.858 335 Q CB -0.167 28.565 28.738 -0.009 0.000 0.907 335 Q HN 0.496 nan 8.270 nan 0.000 0.433 336 D N 0.048 120.440 120.400 -0.014 0.000 2.144 336 D HA -0.100 4.541 4.640 0.002 0.000 0.199 336 D C 1.794 178.104 176.300 0.018 0.000 0.984 336 D CA 1.360 55.351 54.000 -0.015 0.000 0.834 336 D CB -0.406 40.363 40.800 -0.052 0.000 0.955 336 D HN 0.374 nan 8.370 nan 0.000 0.465 337 G N -0.777 108.054 108.800 0.051 0.000 2.776 337 G HA2 0.187 4.148 3.960 0.002 0.000 0.209 337 G HA3 0.187 4.148 3.960 0.002 0.000 0.209 337 G C 1.178 176.107 174.900 0.049 0.000 1.145 337 G CA 0.674 45.832 45.100 0.097 0.000 0.791 337 G HN 0.479 nan 8.290 nan 0.000 0.530 338 G N -0.920 107.888 108.800 0.014 0.000 2.159 338 G HA2 -0.231 3.730 3.960 0.002 0.000 0.227 338 G HA3 -0.231 3.730 3.960 0.002 0.000 0.227 338 G C 0.322 175.201 174.900 -0.035 0.000 0.986 338 G CA -0.022 45.068 45.100 -0.017 0.000 0.651 338 G HN 0.436 nan 8.290 nan 0.000 0.523 339 L N 1.481 122.688 121.223 -0.026 0.000 2.439 339 L HA 0.405 4.746 4.340 0.002 0.000 0.269 339 L C 1.305 178.141 176.870 -0.056 0.000 1.179 339 L CA -0.531 54.279 54.840 -0.050 0.000 0.828 339 L CB 0.548 42.582 42.059 -0.042 0.000 1.106 339 L HN 0.517 nan 8.230 nan 0.000 0.467 340 E N 2.765 122.924 120.200 -0.068 0.000 2.390 340 E HA 0.086 4.437 4.350 0.002 0.000 0.261 340 E C -0.458 176.085 176.600 -0.094 0.000 1.076 340 E CA -0.867 55.493 56.400 -0.067 0.000 0.905 340 E CB 0.579 30.244 29.700 -0.059 0.000 0.984 340 E HN 0.319 nan 8.360 nan 0.000 0.427 341 K N 2.934 123.285 120.400 -0.082 0.000 2.511 341 K HA -0.006 4.315 4.320 0.002 0.000 0.277 341 K C -2.086 174.398 176.600 -0.194 0.000 1.025 341 K CA -0.868 55.353 56.287 -0.111 0.000 1.112 341 K CB -0.035 32.432 32.500 -0.055 0.000 0.859 341 K HN 0.274 nan 8.250 nan 0.000 0.485 342 P HA -0.029 nan 4.420 nan 0.000 0.267 342 P C -0.320 176.787 177.300 -0.322 0.000 1.200 342 P CA -0.055 62.755 63.100 -0.484 0.000 0.772 342 P CB 0.676 31.718 31.700 -1.098 0.000 0.855 343 K N 2.188 122.455 120.400 -0.223 0.000 2.025 343 K HA -0.024 4.297 4.320 0.002 0.000 0.207 343 K C -1.201 175.352 176.600 -0.080 0.000 1.049 343 K CA 1.054 57.269 56.287 -0.120 0.000 0.933 343 K CB -1.659 30.790 32.500 -0.085 0.000 0.714 343 K HN 0.574 nan 8.250 nan 0.000 0.438 344 P HA 0.051 nan 4.420 nan 0.000 0.271 344 P C -0.752 176.643 177.300 0.159 0.000 1.216 344 P CA 0.126 63.247 63.100 0.034 0.000 0.776 344 P CB 0.674 32.414 31.700 0.068 0.000 0.881 345 R N 4.232 124.825 120.500 0.155 0.000 2.643 345 R HA 0.052 4.393 4.340 0.002 0.000 0.270 345 R C -1.101 175.341 176.300 0.236 0.000 1.061 345 R CA -1.004 55.210 56.100 0.190 0.000 1.107 345 R CB -0.216 30.154 30.300 0.116 0.000 0.999 345 R HN 0.445 nan 8.270 nan 0.000 0.460 346 P HA -0.194 nan 4.420 nan 0.000 0.217 346 P C 0.211 177.470 177.300 -0.069 0.000 1.148 346 P CA 1.469 64.514 63.100 -0.093 0.000 0.828 346 P CB 0.297 31.863 31.700 -0.223 0.000 0.783 347 E N -0.029 120.171 120.200 -0.001 0.000 2.153 347 E HA -0.151 4.200 4.350 0.002 0.000 0.194 347 E C 1.744 178.399 176.600 0.092 0.000 0.988 347 E CA 1.112 57.539 56.400 0.045 0.000 0.811 347 E CB -0.769 29.041 29.700 0.183 0.000 0.746 347 E HN 0.327 nan 8.360 nan 0.000 0.466 348 D N 0.024 120.481 120.400 0.095 0.000 2.144 348 D HA -0.136 4.505 4.640 0.002 0.000 0.199 348 D C 1.772 178.125 176.300 0.089 0.000 0.984 348 D CA 0.837 54.893 54.000 0.093 0.000 0.834 348 D CB -0.124 40.729 40.800 0.087 0.000 0.955 348 D HN 0.206 nan 8.370 nan 0.000 0.465 349 I N 0.473 121.096 120.570 0.088 0.000 2.286 349 I HA -0.184 3.987 4.170 0.002 0.000 0.245 349 I C 2.497 178.647 176.117 0.055 0.000 1.104 349 I CA 0.567 61.918 61.300 0.085 0.000 1.397 349 I CB -0.317 37.732 38.000 0.082 0.000 1.072 349 I HN -0.147 nan 8.210 nan 0.000 0.417 350 V N 0.780 120.698 119.914 0.006 0.000 2.427 350 V HA -0.195 3.926 4.120 0.002 0.000 0.248 350 V C 1.691 177.837 176.094 0.086 0.000 1.051 350 V CA 1.505 63.798 62.300 -0.012 0.000 1.048 350 V CB -0.804 30.908 31.823 -0.186 0.000 0.666 350 V HN 0.454 nan 8.190 nan 0.000 0.456 351 N N -0.677 118.098 118.700 0.126 0.000 2.515 351 N HA -0.021 4.720 4.740 0.002 0.000 0.191 351 N C 0.671 176.239 175.510 0.095 0.000 1.182 351 N CA 0.646 53.776 53.050 0.134 0.000 0.879 351 N CB -0.476 38.095 38.487 0.141 0.000 0.984 351 N HN 0.559 nan 8.380 nan 0.000 0.453 352 C N 1.106 120.459 119.300 0.089 0.000 4.235 352 C HA -0.216 4.245 4.460 0.002 0.000 0.301 352 C C 0.323 175.365 174.990 0.086 0.000 1.409 352 C CA -0.615 58.456 59.018 0.089 0.000 2.024 352 C CB -2.679 25.109 27.740 0.081 0.000 1.286 352 C HN 0.471 nan 8.230 nan 0.000 0.746 353 D N -0.270 120.176 120.400 0.077 0.000 2.338 353 D HA 0.366 5.007 4.640 0.002 0.000 0.255 353 D C 0.876 177.207 176.300 0.052 0.000 1.237 353 D CA -0.394 53.639 54.000 0.056 0.000 0.883 353 D CB 0.528 41.348 40.800 0.032 0.000 1.087 353 D HN 0.252 nan 8.370 nan 0.000 0.485 354 L N 5.172 126.443 121.223 0.080 0.000 2.042 354 L HA -0.118 4.223 4.340 0.002 0.000 0.210 354 L C 2.098 178.974 176.870 0.011 0.000 1.076 354 L CA 1.795 56.718 54.840 0.138 0.000 0.749 354 L CB -0.498 41.735 42.059 0.289 0.000 0.893 354 L HN 0.521 nan 8.230 nan 0.000 0.432 355 K N -1.076 119.104 120.400 -0.367 0.000 2.009 355 K HA -0.175 4.146 4.320 0.002 0.000 0.210 355 K C 2.111 178.620 176.600 -0.151 0.000 1.049 355 K CA 1.753 57.624 56.287 -0.694 0.000 0.929 355 K CB -0.179 31.719 32.500 -1.005 0.000 0.714 355 K HN 0.378 nan 8.250 nan 0.000 0.440 356 S N 0.267 115.902 115.700 -0.108 0.000 2.368 356 S HA -0.175 4.296 4.470 0.002 0.000 0.226 356 S C 1.954 176.548 174.600 -0.010 0.000 1.044 356 S CA 2.154 60.331 58.200 -0.038 0.000 1.062 356 S CB -0.614 62.595 63.200 0.015 0.000 0.931 356 S HN 0.481 nan 8.310 nan 0.000 0.440 357 T N 2.783 117.361 114.554 0.039 0.000 2.708 357 T HA 0.023 4.374 4.350 0.002 0.000 0.266 357 T C 1.772 176.494 174.700 0.037 0.000 1.037 357 T CA 1.046 63.186 62.100 0.067 0.000 1.146 357 T CB -0.436 68.510 68.868 0.130 0.000 0.865 357 T HN 0.247 nan 8.240 nan 0.000 0.435 358 L N 0.435 121.718 121.223 0.100 0.000 2.141 358 L HA -0.015 4.326 4.340 0.002 0.000 0.209 358 L C 2.861 179.694 176.870 -0.061 0.000 1.094 358 L CA 1.061 56.006 54.840 0.175 0.000 0.763 358 L CB -0.522 41.800 42.059 0.439 0.000 0.908 358 L HN 0.192 nan 8.230 nan 0.000 0.437 359 R N 0.290 120.563 120.500 -0.379 0.000 2.070 359 R HA -0.148 4.194 4.340 0.002 0.000 0.233 359 R C 2.268 178.333 176.300 -0.392 0.000 1.137 359 R CA 1.645 57.200 56.100 -0.909 0.000 0.945 359 R CB -0.242 29.660 30.300 -0.664 0.000 0.845 359 R HN 0.102 nan 8.270 nan 0.000 0.430 360 V N 1.632 121.417 119.914 -0.215 0.000 2.287 360 V HA -0.284 3.837 4.120 0.002 0.000 0.248 360 V C 2.425 178.471 176.094 -0.080 0.000 1.053 360 V CA 1.904 64.125 62.300 -0.131 0.000 1.027 360 V CB -0.424 31.375 31.823 -0.039 0.000 0.646 360 V HN 0.367 nan 8.190 nan 0.000 0.447 361 L N -1.541 119.641 121.223 -0.069 0.000 2.093 361 L HA -0.197 4.144 4.340 0.002 0.000 0.208 361 L C 2.434 179.337 176.870 0.055 0.000 1.085 361 L CA 1.964 56.794 54.840 -0.016 0.000 0.755 361 L CB -0.664 41.365 42.059 -0.051 0.000 0.904 361 L HN 0.436 nan 8.230 nan 0.000 0.435 362 Y N 1.187 121.421 120.300 -0.109 0.000 2.114 362 Y HA -0.276 4.275 4.550 0.003 0.000 0.284 362 Y C 2.358 178.220 175.900 -0.063 0.000 1.143 362 Y CA 2.047 60.092 58.100 -0.092 0.000 1.135 362 Y CB -0.329 38.027 38.460 -0.174 0.000 0.980 362 Y HN 0.181 nan 8.280 nan 0.000 0.499 363 N N 0.159 118.781 118.700 -0.129 0.000 2.137 363 N HA -0.245 4.496 4.740 0.002 0.000 0.190 363 N C 1.755 177.198 175.510 -0.112 0.000 1.017 363 N CA 1.498 54.448 53.050 -0.166 0.000 0.859 363 N CB -0.242 38.175 38.487 -0.118 0.000 1.002 363 N HN 0.368 nan 8.380 nan 0.000 0.428 364 L N -0.215 121.004 121.223 -0.008 0.000 2.005 364 L HA -0.148 4.193 4.340 0.002 0.000 0.207 364 L C 2.223 179.096 176.870 0.004 0.000 1.072 364 L CA 1.042 55.986 54.840 0.173 0.000 0.744 364 L CB -0.633 41.578 42.059 0.254 0.000 0.895 364 L HN 0.172 nan 8.230 nan 0.000 0.433 365 F N 1.042 120.668 119.950 -0.540 0.000 2.120 365 F HA -0.289 4.239 4.527 0.003 0.000 0.300 365 F C 2.425 177.847 175.800 -0.629 0.000 1.095 365 F CA 2.234 59.540 58.000 -1.156 0.000 1.249 365 F CB -0.456 37.974 39.000 -0.950 0.000 0.995 365 F HN -0.042 nan 8.300 nan 0.000 0.480 366 T N 0.184 114.521 114.554 -0.361 0.000 2.737 366 T HA -0.209 4.142 4.350 0.002 0.000 0.265 366 T C 1.955 176.424 174.700 -0.385 0.000 1.038 366 T CA 1.685 63.568 62.100 -0.363 0.000 1.144 366 T CB -0.303 68.328 68.868 -0.395 0.000 0.866 366 T HN 0.245 nan 8.240 nan 0.000 0.434 367 K N 0.048 120.221 120.400 -0.378 0.000 2.097 367 K HA -0.058 4.263 4.320 0.002 0.000 0.205 367 K C 0.556 176.764 176.600 -0.653 0.000 1.050 367 K CA 1.256 57.214 56.287 -0.549 0.000 0.938 367 K CB -0.032 32.038 32.500 -0.717 0.000 0.718 367 K HN 0.425 nan 8.250 nan 0.000 0.442 368 Y N -0.132 120.048 120.300 -0.199 0.000 2.751 368 Y HA 0.283 4.833 4.550 0.001 0.000 0.289 368 Y C 1.135 176.966 175.900 -0.115 0.000 1.110 368 Y CA -0.582 57.465 58.100 -0.088 0.000 1.251 368 Y CB 0.548 39.041 38.460 0.055 0.000 1.178 368 Y HN -0.064 nan 8.280 nan 0.000 0.540 369 R N 0.500 120.831 120.500 -0.282 0.000 2.127 369 R HA -0.143 4.198 4.340 0.002 0.000 0.238 369 R C 1.129 177.347 176.300 -0.137 0.000 1.134 369 R CA 1.635 57.479 56.100 -0.428 0.000 0.975 369 R CB 0.031 30.007 30.300 -0.539 0.000 0.865 369 R HN 0.413 nan 8.270 nan 0.000 0.447 370 N N -0.307 118.360 118.700 -0.055 0.000 2.356 370 N HA 0.015 4.756 4.740 0.002 0.000 0.178 370 N C 0.042 175.585 175.510 0.055 0.000 1.075 370 N CA 0.150 53.197 53.050 -0.006 0.000 0.889 370 N CB 0.338 38.810 38.487 -0.025 0.000 0.999 370 N HN -0.084 nan 8.380 nan 0.000 0.464 371 V N 2.564 122.547 119.914 0.115 0.000 2.720 371 V HA -0.067 4.054 4.120 0.002 0.000 0.307 371 V C 0.704 176.912 176.094 0.190 0.000 1.071 371 V CA 0.586 62.980 62.300 0.156 0.000 1.199 371 V CB 0.381 32.318 31.823 0.190 0.000 0.900 371 V HN 0.133 nan 8.190 nan 0.000 0.494 372 E N 0.000 120.275 120.200 0.125 0.000 2.725 372 E HA 0.000 4.351 4.350 0.002 0.000 0.291 372 E CA 0.000 56.438 56.400 0.063 0.000 0.976 372 E CB 0.000 29.715 29.700 0.025 0.000 0.812 372 E HN 0.000 nan 8.360 nan 0.000 0.440