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 1b5f_1_B DATA FIRST_RESID 243 DATA SEQUENCE EELQVDcNTL SSMPNVSFTI GGKKFGLTPE QYILKKGTQc ISGFTAMDAT DATA SEQUENCE LXLGPLWILG DVFMRPYHTV FDYGNLLVGF AEAA 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 243 E HA 0.000 nan 4.350 nan 0.000 0.291 243 E C 0.000 176.623 176.600 0.039 0.000 1.382 243 E CA 0.000 56.422 56.400 0.036 0.000 0.976 243 E CB 0.000 29.714 29.700 0.024 0.000 0.812 244 E N 2.318 122.544 120.200 0.044 0.000 2.360 244 E HA -0.203 4.149 4.350 0.002 0.000 0.238 244 E C -1.124 175.505 176.600 0.048 0.000 1.186 244 E CA 0.867 57.292 56.400 0.043 0.000 0.719 244 E CB -1.177 28.542 29.700 0.032 0.000 1.236 244 E HN 0.568 nan 8.360 nan 0.000 0.386 245 L N 0.934 122.194 121.223 0.061 0.000 2.416 245 L HA 0.235 4.576 4.340 0.002 0.000 0.272 245 L C 1.196 178.108 176.870 0.070 0.000 1.161 245 L CA 0.213 55.091 54.840 0.064 0.000 0.845 245 L CB 0.660 42.764 42.059 0.076 0.000 1.119 245 L HN 0.257 nan 8.230 nan 0.000 0.464 246 Q N 2.235 122.071 119.800 0.060 0.000 2.297 246 Q HA 0.689 5.030 4.340 0.002 0.000 0.268 246 Q C -0.658 175.381 176.000 0.066 0.000 1.045 246 Q CA -0.758 55.081 55.803 0.061 0.000 0.861 246 Q CB 3.010 31.776 28.738 0.046 0.000 1.344 246 Q HN 0.567 nan 8.270 nan 0.000 0.452 247 V N -2.636 117.320 119.914 0.070 0.000 3.126 247 V HA 0.452 4.573 4.120 0.002 0.000 0.314 247 V C -0.596 175.529 176.094 0.051 0.000 1.138 247 V CA -1.126 61.215 62.300 0.070 0.000 1.034 247 V CB 1.950 33.830 31.823 0.095 0.000 1.075 247 V HN 0.691 nan 8.190 nan 0.000 0.442 248 D N 0.744 121.171 120.400 0.045 0.000 2.358 248 D HA 0.181 4.823 4.640 0.002 0.000 0.258 248 D C 0.998 177.316 176.300 0.031 0.000 1.223 248 D CA 0.048 54.068 54.000 0.033 0.000 0.886 248 D CB 1.198 42.015 40.800 0.029 0.000 1.120 248 D HN 0.714 nan 8.370 nan 0.000 0.482 249 c N 3.379 121.993 118.600 0.024 0.000 2.422 249 c HA -0.078 4.493 4.570 0.002 0.000 0.286 249 c C 2.099 176.196 174.090 0.011 0.000 1.412 249 c CA 0.310 56.649 56.329 0.017 0.000 1.786 249 c CB -1.370 41.148 42.510 0.012 0.000 1.835 249 c HN 0.704 nan 8.230 nan 0.000 0.533 250 N N 0.369 119.076 118.700 0.013 0.000 2.396 250 N HA -0.097 4.644 4.740 0.002 0.000 0.180 250 N C 1.385 176.902 175.510 0.011 0.000 1.028 250 N CA 1.540 54.596 53.050 0.010 0.000 0.893 250 N CB -0.040 38.453 38.487 0.010 0.000 0.967 250 N HN 0.683 nan 8.380 nan 0.000 0.440 251 T N -2.101 112.463 114.554 0.017 0.000 3.186 251 T HA 0.219 4.571 4.350 0.002 0.000 0.257 251 T C 1.336 176.049 174.700 0.022 0.000 1.029 251 T CA -0.199 61.914 62.100 0.022 0.000 0.916 251 T CB 0.034 68.920 68.868 0.031 0.000 1.041 251 T HN -0.082 nan 8.240 nan 0.000 0.562 252 L N 2.458 123.685 121.223 0.008 0.000 2.141 252 L HA 0.037 4.379 4.340 0.002 0.000 0.209 252 L C 2.805 179.667 176.870 -0.015 0.000 1.094 252 L CA 1.690 56.523 54.840 -0.012 0.000 0.763 252 L CB -0.651 41.383 42.059 -0.042 0.000 0.908 252 L HN 0.560 nan 8.230 nan 0.000 0.437 253 S N -2.102 113.593 115.700 -0.008 0.000 2.555 253 S HA -0.052 4.420 4.470 0.002 0.000 0.230 253 S C 1.579 176.183 174.600 0.006 0.000 0.978 253 S CA 0.666 58.862 58.200 -0.006 0.000 0.934 253 S CB -0.428 62.769 63.200 -0.006 0.000 0.766 253 S HN 0.467 nan 8.310 nan 0.000 0.533 254 S N -0.076 115.634 115.700 0.016 0.000 2.650 254 S HA 0.466 4.937 4.470 0.002 0.000 0.240 254 S C 0.202 174.827 174.600 0.041 0.000 1.007 254 S CA -0.776 57.438 58.200 0.024 0.000 0.984 254 S CB -0.396 62.817 63.200 0.022 0.000 0.910 254 S HN 0.414 nan 8.310 nan 0.000 0.509 255 M N 3.200 122.833 119.600 0.054 0.000 2.288 255 M HA 0.446 4.927 4.480 0.002 0.000 0.334 255 M C -2.357 174.016 176.300 0.121 0.000 1.150 255 M CA -1.980 53.383 55.300 0.106 0.000 1.118 255 M CB 0.639 33.331 32.600 0.153 0.000 1.501 255 M HN 0.062 nan 8.290 nan 0.000 0.462 256 P HA 0.200 nan 4.420 nan 0.000 0.276 256 P C -1.285 176.161 177.300 0.243 0.000 1.244 256 P CA -0.512 62.669 63.100 0.135 0.000 0.801 256 P CB 0.415 32.160 31.700 0.076 0.000 1.006 257 N N -0.147 118.660 118.700 0.179 0.000 2.508 257 N HA 0.220 4.961 4.740 0.002 0.000 0.264 257 N C -0.533 175.083 175.510 0.177 0.000 1.216 257 N CA -0.106 53.085 53.050 0.235 0.000 0.943 257 N CB 0.347 38.918 38.487 0.140 0.000 1.113 257 N HN 0.121 nan 8.380 nan 0.000 0.447 258 V N 1.094 121.142 119.914 0.223 0.000 2.448 258 V HA 0.378 4.500 4.120 0.002 0.000 0.295 258 V C -0.132 175.994 176.094 0.054 0.000 1.025 258 V CA -0.607 61.700 62.300 0.011 0.000 0.859 258 V CB 1.614 33.352 31.823 -0.142 0.000 0.988 258 V HN 0.579 nan 8.190 nan 0.000 0.431 259 S N 4.311 119.955 115.700 -0.093 0.000 2.482 259 S HA 0.757 5.229 4.470 0.002 0.000 0.303 259 S C -0.894 173.552 174.600 -0.256 0.000 1.091 259 S CA -0.359 57.825 58.200 -0.027 0.000 1.057 259 S CB 1.169 64.375 63.200 0.010 0.000 1.031 259 S HN 0.445 nan 8.310 nan 0.000 0.485 260 F N 1.498 121.471 119.950 0.039 0.000 2.420 260 F HA 0.346 4.875 4.527 0.002 0.000 0.342 260 F C 0.936 176.751 175.800 0.024 0.000 1.113 260 F CA -0.607 57.349 58.000 -0.073 0.000 1.059 260 F CB 1.316 40.202 39.000 -0.190 0.000 1.128 260 F HN 0.316 nan 8.300 nan 0.000 0.475 261 T N 5.497 120.123 114.554 0.120 0.000 2.729 261 T HA 0.596 4.947 4.350 0.002 0.000 0.296 261 T C -0.141 174.634 174.700 0.124 0.000 0.928 261 T CA -0.193 61.985 62.100 0.130 0.000 1.045 261 T CB -0.019 68.882 68.868 0.055 0.000 0.902 261 T HN 0.307 nan 8.240 nan 0.000 0.500 262 I N 1.683 122.377 120.570 0.206 0.000 2.534 262 I HA 0.480 4.651 4.170 0.002 0.000 0.288 262 I C 0.984 177.225 176.117 0.207 0.000 1.077 262 I CA -0.930 60.443 61.300 0.123 0.000 1.051 262 I CB 1.879 39.820 38.000 -0.098 0.000 1.234 262 I HN 0.811 nan 8.210 nan 0.000 0.425 263 G N 4.024 112.894 108.800 0.116 0.000 2.283 263 G HA2 -0.140 3.822 3.960 0.002 0.000 0.280 263 G HA3 -0.140 3.822 3.960 0.002 0.000 0.280 263 G C 1.041 176.006 174.900 0.108 0.000 1.029 263 G CA 0.706 45.873 45.100 0.112 0.000 0.840 263 G HN 1.657 nan 8.290 nan 0.000 0.505 264 G N -1.215 107.641 108.800 0.094 0.000 2.184 264 G HA2 -0.316 3.645 3.960 0.002 0.000 0.264 264 G HA3 -0.316 3.645 3.960 0.002 0.000 0.264 264 G C 0.393 175.332 174.900 0.066 0.000 0.975 264 G CA 1.575 46.715 45.100 0.067 0.000 0.642 264 G HN 1.334 nan 8.290 nan 0.000 0.536 265 K N 0.520 120.986 120.400 0.111 0.000 2.138 265 K HA 0.526 4.848 4.320 0.002 0.000 0.263 265 K C -0.168 176.452 176.600 0.032 0.000 0.965 265 K CA -0.961 55.346 56.287 0.032 0.000 0.868 265 K CB 0.530 33.030 32.500 0.000 0.000 1.083 265 K HN -0.102 nan 8.250 nan 0.000 0.443 266 K N 3.274 123.628 120.400 -0.076 0.000 2.297 266 K HA 0.203 4.525 4.320 0.002 0.000 0.286 266 K C -0.711 175.780 176.600 -0.181 0.000 1.053 266 K CA -0.077 56.197 56.287 -0.022 0.000 0.940 266 K CB 0.200 32.688 32.500 -0.020 0.000 1.019 266 K HN 0.391 nan 8.250 nan 0.000 0.475 267 F N 1.003 120.963 119.950 0.016 0.000 2.325 267 F HA 0.302 4.830 4.527 0.002 0.000 0.369 267 F C 1.206 177.113 175.800 0.179 0.000 1.095 267 F CA -0.652 57.322 58.000 -0.043 0.000 1.082 267 F CB 1.361 40.179 39.000 -0.302 0.000 1.289 267 F HN 0.521 nan 8.300 nan 0.000 0.462 268 G N 3.670 112.660 108.800 0.317 0.000 2.448 268 G HA2 0.632 4.593 3.960 0.002 0.000 0.285 268 G HA3 0.632 4.593 3.960 0.002 0.000 0.285 268 G C -1.024 174.100 174.900 0.372 0.000 1.176 268 G CA -0.582 44.698 45.100 0.299 0.000 0.852 268 G HN 0.515 nan 8.290 nan 0.000 0.530 269 L N 1.313 122.755 121.223 0.365 0.000 2.356 269 L HA 0.411 4.752 4.340 0.002 0.000 0.277 269 L C 0.765 177.834 176.870 0.332 0.000 0.996 269 L CA -0.952 54.100 54.840 0.353 0.000 0.822 269 L CB 2.261 44.633 42.059 0.522 0.000 1.256 269 L HN 0.709 nan 8.230 nan 0.000 0.413 270 T N -0.941 113.686 114.554 0.122 0.000 2.882 270 T HA 0.288 4.639 4.350 0.002 0.000 0.287 270 T C -1.995 172.490 174.700 -0.358 0.000 1.014 270 T CA -1.767 60.327 62.100 -0.010 0.000 1.049 270 T CB 1.377 70.209 68.868 -0.059 0.000 1.001 270 T HN 0.282 nan 8.240 nan 0.000 0.525 271 P HA -0.182 nan 4.420 nan 0.000 0.216 271 P C 1.558 178.502 177.300 -0.592 0.000 1.154 271 P CA 0.996 63.485 63.100 -1.019 0.000 0.865 271 P CB 0.046 31.505 31.700 -0.402 0.000 0.789 272 E N -0.124 119.895 120.200 -0.302 0.000 2.204 272 E HA -0.234 4.117 4.350 0.002 0.000 0.195 272 E C 1.725 178.234 176.600 -0.151 0.000 0.990 272 E CA 1.369 57.663 56.400 -0.176 0.000 0.821 272 E CB -0.098 29.534 29.700 -0.113 0.000 0.750 272 E HN 0.367 nan 8.360 nan 0.000 0.477 273 Q N -0.914 118.789 119.800 -0.163 0.000 2.165 273 Q HA -0.104 4.238 4.340 0.002 0.000 0.197 273 Q C 1.719 177.710 176.000 -0.015 0.000 0.952 273 Q CA 1.266 57.020 55.803 -0.082 0.000 0.848 273 Q CB -0.111 28.593 28.738 -0.057 0.000 0.931 273 Q HN 0.454 nan 8.270 nan 0.000 0.470 274 Y N -1.463 118.850 120.300 0.021 0.000 2.466 274 Y HA 0.324 4.875 4.550 0.002 0.000 0.272 274 Y C 0.237 176.127 175.900 -0.016 0.000 1.169 274 Y CA -0.629 57.451 58.100 -0.032 0.000 1.285 274 Y CB 0.378 38.857 38.460 0.031 0.000 1.078 274 Y HN -0.158 nan 8.280 nan 0.000 0.523 275 I N 2.980 123.583 120.570 0.056 0.000 2.321 275 I HA 0.193 4.364 4.170 0.002 0.000 0.291 275 I C -0.610 175.527 176.117 0.034 0.000 0.998 275 I CA -1.180 60.172 61.300 0.086 0.000 1.227 275 I CB 1.438 39.453 38.000 0.026 0.000 1.368 275 I HN 0.149 nan 8.210 nan 0.000 0.466 276 L N 8.685 129.937 121.223 0.048 0.000 2.319 276 L HA 0.298 4.640 4.340 0.002 0.000 0.280 276 L C 0.395 177.279 176.870 0.024 0.000 1.099 276 L CA 0.303 55.159 54.840 0.027 0.000 0.828 276 L CB 0.138 42.215 42.059 0.030 0.000 1.150 276 L HN 0.517 nan 8.230 nan 0.000 0.442 277 K N 3.634 124.041 120.400 0.011 0.000 2.646 277 K HA 0.419 4.741 4.320 0.002 0.000 0.270 277 K C -0.519 176.088 176.600 0.011 0.000 1.026 277 K CA -0.860 55.432 56.287 0.010 0.000 1.043 277 K CB 0.698 33.198 32.500 0.001 0.000 1.383 277 K HN 0.497 nan 8.250 nan 0.000 0.513 278 K N -0.777 119.625 120.400 0.004 0.000 2.185 278 K HA 0.210 4.531 4.320 0.002 0.000 0.240 278 K C 0.479 177.080 176.600 0.002 0.000 0.983 278 K CA 0.011 56.300 56.287 0.003 0.000 0.873 278 K CB 1.446 33.947 32.500 0.002 0.000 1.118 278 K HN 0.720 nan 8.250 nan 0.000 0.441 279 G N 0.834 109.635 108.800 0.001 0.000 2.340 279 G HA2 -0.327 3.634 3.960 0.002 0.000 0.302 279 G HA3 -0.327 3.634 3.960 0.002 0.000 0.302 279 G C -0.305 174.596 174.900 0.002 0.000 1.027 279 G CA 1.637 46.738 45.100 0.001 0.000 0.695 279 G HN 0.631 nan 8.290 nan 0.000 0.541 280 T N -1.879 112.679 114.554 0.007 0.000 3.153 280 T HA 0.183 4.535 4.350 0.002 0.000 0.427 280 T C -0.783 173.924 174.700 0.012 0.000 1.464 280 T CA -0.113 61.992 62.100 0.008 0.000 1.005 280 T CB 0.011 68.883 68.868 0.006 0.000 1.594 280 T HN 0.752 nan 8.240 nan 0.000 0.444 281 Q N 0.736 120.544 119.800 0.015 0.000 2.309 281 Q HA 0.774 5.115 4.340 0.002 0.000 0.264 281 Q C -0.819 175.195 176.000 0.024 0.000 1.008 281 Q CA -1.007 54.808 55.803 0.020 0.000 0.853 281 Q CB 1.789 30.540 28.738 0.021 0.000 1.314 281 Q HN 0.660 nan 8.270 nan 0.000 0.448 282 c N 2.762 121.380 118.600 0.030 0.000 2.281 282 c HA 0.610 5.182 4.570 0.002 0.000 0.325 282 c C -0.405 173.718 174.090 0.055 0.000 1.282 282 c CA -0.517 55.835 56.329 0.039 0.000 1.640 282 c CB -0.489 42.044 42.510 0.038 0.000 2.288 282 c HN 0.676 nan 8.230 nan 0.000 0.507 283 I N 2.465 123.072 120.570 0.062 0.000 2.474 283 I HA 0.317 4.488 4.170 0.002 0.000 0.294 283 I C 0.598 176.782 176.117 0.112 0.000 1.005 283 I CA 0.302 61.647 61.300 0.076 0.000 1.113 283 I CB 1.751 39.785 38.000 0.057 0.000 1.289 283 I HN 0.617 nan 8.210 nan 0.000 0.436 284 S N 3.462 119.248 115.700 0.143 0.000 2.537 284 S HA 0.228 4.700 4.470 0.002 0.000 0.286 284 S C 1.293 175.989 174.600 0.160 0.000 1.299 284 S CA 0.085 58.415 58.200 0.217 0.000 1.067 284 S CB 0.396 63.739 63.200 0.237 0.000 0.864 284 S HN 0.876 nan 8.310 nan 0.000 0.494 285 G N 3.912 112.780 108.800 0.113 0.000 2.985 285 G HA2 0.189 4.150 3.960 0.002 0.000 0.209 285 G HA3 0.189 4.150 3.960 0.002 0.000 0.209 285 G C -0.125 174.660 174.900 -0.192 0.000 1.165 285 G CA -0.191 44.866 45.100 -0.071 0.000 0.776 285 G HN 0.616 nan 8.290 nan 0.000 0.541 286 F N 1.836 121.870 119.950 0.139 0.000 2.385 286 F HA 0.475 5.003 4.527 0.003 0.000 0.360 286 F C 0.599 176.456 175.800 0.096 0.000 1.122 286 F CA -0.835 57.252 58.000 0.145 0.000 1.090 286 F CB 1.800 40.874 39.000 0.122 0.000 1.150 286 F HN -0.078 nan 8.300 nan 0.000 0.472 287 T N 0.128 114.816 114.554 0.223 0.000 2.908 287 T HA 0.865 5.216 4.350 0.002 0.000 0.290 287 T C -0.508 174.225 174.700 0.056 0.000 1.034 287 T CA -1.041 61.129 62.100 0.116 0.000 1.010 287 T CB 1.868 70.778 68.868 0.070 0.000 1.068 287 T HN 0.704 nan 8.240 nan 0.000 0.481 288 A N 3.734 126.560 122.820 0.011 0.000 2.301 288 A HA 0.786 5.108 4.320 0.002 0.000 0.312 288 A C -0.224 177.318 177.584 -0.070 0.000 1.182 288 A CA -0.837 51.168 52.037 -0.054 0.000 0.826 288 A CB 0.564 19.538 19.000 -0.044 0.000 1.134 288 A HN 0.978 nan 8.150 nan 0.000 0.501 289 M N 2.772 122.297 119.600 -0.125 0.000 2.307 289 M HA 0.223 4.705 4.480 0.002 0.000 0.279 289 M C -2.397 173.814 176.300 -0.147 0.000 1.080 289 M CA -0.362 54.873 55.300 -0.108 0.000 0.964 289 M CB 1.992 34.539 32.600 -0.089 0.000 1.825 289 M HN 0.693 nan 8.290 nan 0.000 0.489 290 D N 4.140 124.478 120.400 -0.105 0.000 2.441 290 D HA 0.712 5.354 4.640 0.002 0.000 0.231 290 D C -0.906 175.348 176.300 -0.077 0.000 1.073 290 D CA 0.151 54.088 54.000 -0.105 0.000 0.850 290 D CB 1.783 42.535 40.800 -0.081 0.000 1.062 290 D HN 0.691 nan 8.370 nan 0.000 0.524 291 A N 1.915 124.685 122.820 -0.082 0.000 2.515 291 A HA 0.717 5.038 4.320 0.002 0.000 0.298 291 A C -0.550 177.008 177.584 -0.043 0.000 1.059 291 A CA -0.623 51.383 52.037 -0.052 0.000 0.698 291 A CB 1.951 20.926 19.000 -0.042 0.000 1.289 291 A HN 0.259 nan 8.150 nan 0.000 0.404 292 T N 2.061 116.601 114.554 -0.024 0.000 2.841 292 T HA 0.682 5.033 4.350 0.002 0.000 0.285 292 T C -0.680 174.019 174.700 -0.002 0.000 0.991 292 T CA -0.222 61.871 62.100 -0.011 0.000 0.966 292 T CB 0.798 69.660 68.868 -0.010 0.000 0.962 292 T HN 0.635 nan 8.240 nan 0.000 0.438 296 G N -0.096 108.720 108.800 0.027 0.000 2.548 296 G HA2 0.518 4.480 3.960 0.002 0.000 0.301 296 G HA3 0.518 4.480 3.960 0.002 0.000 0.301 296 G C -3.164 171.756 174.900 0.032 0.000 1.349 296 G CA -0.729 44.391 45.100 0.033 0.000 0.792 296 G HN -0.309 nan 8.290 nan 0.000 0.481 297 P HA 0.334 nan 4.420 nan 0.000 0.264 297 P C -0.603 176.717 177.300 0.033 0.000 1.193 297 P CA -0.110 62.993 63.100 0.005 0.000 0.763 297 P CB 0.878 32.582 31.700 0.008 0.000 0.810 298 L N 5.345 126.550 121.223 -0.029 0.000 2.307 298 L HA 0.560 4.901 4.340 0.002 0.000 0.284 298 L C -1.302 175.531 176.870 -0.062 0.000 1.023 298 L CA -0.331 54.520 54.840 0.017 0.000 0.810 298 L CB 0.597 42.660 42.059 0.007 0.000 1.231 298 L HN 0.322 nan 8.230 nan 0.000 0.423 299 W N 5.545 126.845 121.300 -0.001 0.000 2.551 299 W HA 0.626 5.287 4.660 0.002 0.000 0.330 299 W C -0.543 175.940 176.519 -0.059 0.000 1.063 299 W CA -0.304 57.034 57.345 -0.012 0.000 1.222 299 W CB 1.203 30.652 29.460 -0.017 0.000 1.349 299 W HN 0.247 nan 8.180 nan 0.000 0.536 300 I N 4.478 125.161 120.570 0.188 0.000 2.330 300 I HA 0.230 4.402 4.170 0.002 0.000 0.289 300 I C -0.426 175.720 176.117 0.049 0.000 1.001 300 I CA -0.735 60.617 61.300 0.087 0.000 1.193 300 I CB 0.568 38.602 38.000 0.057 0.000 1.345 300 I HN 0.113 nan 8.210 nan 0.000 0.461 301 L N 6.900 128.081 121.223 -0.070 0.000 2.315 301 L HA 0.441 4.782 4.340 0.002 0.000 0.278 301 L C 0.946 177.808 176.870 -0.013 0.000 1.088 301 L CA -0.279 54.442 54.840 -0.199 0.000 0.899 301 L CB 0.399 42.075 42.059 -0.638 0.000 1.277 301 L HN 0.718 nan 8.230 nan 0.000 0.431 302 G N 0.840 109.664 108.800 0.039 0.000 2.531 302 G HA2 0.073 4.034 3.960 0.002 0.000 0.253 302 G HA3 0.073 4.034 3.960 0.002 0.000 0.253 302 G C 0.417 175.380 174.900 0.104 0.000 1.439 302 G CA -0.242 44.901 45.100 0.072 0.000 1.056 302 G HN 0.484 nan 8.290 nan 0.000 0.555 303 D N -0.918 119.529 120.400 0.079 0.000 2.218 303 D HA -0.116 4.526 4.640 0.002 0.000 0.204 303 D C 2.652 178.995 176.300 0.072 0.000 0.976 303 D CA 0.464 54.510 54.000 0.077 0.000 0.853 303 D CB -0.253 40.577 40.800 0.049 0.000 0.939 303 D HN 0.042 nan 8.370 nan 0.000 0.481 304 V N 0.493 120.444 119.914 0.061 0.000 2.332 304 V HA -0.254 3.867 4.120 0.002 0.000 0.248 304 V C 2.061 178.204 176.094 0.082 0.000 1.055 304 V CA 1.416 63.743 62.300 0.045 0.000 1.038 304 V CB -0.440 31.384 31.823 0.001 0.000 0.651 304 V HN 0.130 nan 8.190 nan 0.000 0.450 305 F N -0.624 119.309 119.950 -0.029 0.000 2.270 305 F HA 0.033 4.561 4.527 0.002 0.000 0.295 305 F C 2.222 178.054 175.800 0.054 0.000 1.087 305 F CA 1.227 59.219 58.000 -0.014 0.000 1.365 305 F CB -0.011 38.885 39.000 -0.173 0.000 1.056 305 F HN 0.015 nan 8.300 nan 0.000 0.506 306 M N -0.506 119.239 119.600 0.241 0.000 2.619 306 M HA -0.053 4.429 4.480 0.002 0.000 0.251 306 M C 1.936 178.289 176.300 0.088 0.000 1.106 306 M CA 0.833 56.261 55.300 0.213 0.000 1.086 306 M CB -0.188 32.556 32.600 0.241 0.000 1.465 306 M HN 0.082 nan 8.290 nan 0.000 0.506 307 R N 0.794 121.305 120.500 0.018 0.000 2.051 307 R HA -0.043 4.298 4.340 0.002 0.000 0.225 307 R C -0.506 175.726 176.300 -0.113 0.000 1.155 307 R CA 1.235 57.319 56.100 -0.027 0.000 0.945 307 R CB -1.412 28.869 30.300 -0.032 0.000 0.840 307 R HN 0.230 nan 8.270 nan 0.000 0.432 308 P HA -0.079 nan 4.420 nan 0.000 0.233 308 P C -0.567 176.298 177.300 -0.725 0.000 1.167 308 P CA 1.124 63.930 63.100 -0.490 0.000 0.770 308 P CB 0.250 31.556 31.700 -0.657 0.000 0.837 309 Y N -0.016 120.189 120.300 -0.158 0.000 2.345 309 Y HA 0.279 4.831 4.550 0.003 0.000 0.331 309 Y C 0.950 176.936 175.900 0.143 0.000 0.959 309 Y CA -1.560 56.522 58.100 -0.030 0.000 1.204 309 Y CB 0.286 38.572 38.460 -0.289 0.000 1.135 309 Y HN -0.012 nan 8.280 nan 0.000 0.477 310 H N 3.020 122.224 119.070 0.223 0.000 2.964 310 H HA 0.175 4.733 4.556 0.003 0.000 0.328 310 H C -0.834 174.616 175.328 0.203 0.000 1.030 310 H CA 0.715 56.870 56.048 0.178 0.000 1.445 310 H CB 0.730 30.564 29.762 0.120 0.000 1.449 310 H HN 0.653 nan 8.280 nan 0.000 0.581 311 T N 5.857 120.268 114.554 -0.239 0.000 2.807 311 T HA 0.310 4.662 4.350 0.002 0.000 0.279 311 T C -0.384 174.063 174.700 -0.421 0.000 0.993 311 T CA -0.696 61.238 62.100 -0.278 0.000 0.970 311 T CB 1.613 70.383 68.868 -0.163 0.000 0.950 311 T HN 0.353 nan 8.240 nan 0.000 0.441 312 V N 3.946 123.579 119.914 -0.469 0.000 2.417 312 V HA 0.483 4.604 4.120 0.002 0.000 0.291 312 V C -0.965 174.814 176.094 -0.526 0.000 1.024 312 V CA -0.804 61.319 62.300 -0.296 0.000 0.861 312 V CB 0.857 32.611 31.823 -0.114 0.000 0.985 312 V HN 0.806 nan 8.190 nan 0.000 0.436 313 F N 2.901 122.801 119.950 -0.083 0.000 2.334 313 F HA 0.376 4.904 4.527 0.002 0.000 0.367 313 F C 0.421 176.220 175.800 -0.002 0.000 1.115 313 F CA -0.707 57.261 58.000 -0.054 0.000 1.116 313 F CB 0.974 39.958 39.000 -0.028 0.000 1.230 313 F HN 0.397 nan 8.300 nan 0.000 0.484 314 D N 2.998 123.447 120.400 0.081 0.000 2.479 314 D HA -0.001 4.640 4.640 0.002 0.000 0.218 314 D C 0.655 177.023 176.300 0.113 0.000 1.131 314 D CA -0.123 53.923 54.000 0.077 0.000 0.916 314 D CB 0.193 40.994 40.800 0.002 0.000 1.022 314 D HN 0.551 nan 8.370 nan 0.000 0.515 315 Y N 3.067 123.392 120.300 0.043 0.000 2.220 315 Y HA 0.025 4.576 4.550 0.003 0.000 0.291 315 Y C 2.143 178.053 175.900 0.017 0.000 1.129 315 Y CA 1.992 60.111 58.100 0.032 0.000 1.161 315 Y CB 0.006 38.484 38.460 0.029 0.000 0.997 315 Y HN 0.437 nan 8.280 nan 0.000 0.522 316 G N -0.290 108.574 108.800 0.106 0.000 2.442 316 G HA2 -0.315 3.647 3.960 0.002 0.000 0.219 316 G HA3 -0.315 3.647 3.960 0.002 0.000 0.219 316 G C 1.179 176.043 174.900 -0.058 0.000 1.141 316 G CA 1.341 46.457 45.100 0.026 0.000 0.763 316 G HN 0.543 nan 8.290 nan 0.000 0.554 317 N N -0.436 118.233 118.700 -0.052 0.000 2.184 317 N HA 0.317 5.058 4.740 0.002 0.000 0.206 317 N C 0.248 175.708 175.510 -0.084 0.000 1.151 317 N CA -0.354 52.660 53.050 -0.060 0.000 0.878 317 N CB 0.633 39.100 38.487 -0.033 0.000 1.014 317 N HN -0.010 nan 8.380 nan 0.000 0.512 318 L N 1.541 122.695 121.223 -0.114 0.000 3.632 318 L HA -0.208 4.133 4.340 0.002 0.000 0.510 318 L C -1.248 175.583 176.870 -0.065 0.000 1.299 318 L CA 0.709 55.485 54.840 -0.107 0.000 0.829 318 L CB -1.300 40.685 42.059 -0.124 0.000 1.559 318 L HN 0.293 nan 8.230 nan 0.000 0.857 319 L N -0.363 120.825 121.223 -0.059 0.000 2.354 319 L HA 0.771 5.112 4.340 0.002 0.000 0.264 319 L C -0.066 176.718 176.870 -0.143 0.000 1.008 319 L CA -0.964 53.825 54.840 -0.085 0.000 0.819 319 L CB 2.429 44.440 42.059 -0.080 0.000 1.339 319 L HN -0.167 nan 8.230 nan 0.000 0.420 320 V N 0.481 120.257 119.914 -0.230 0.000 2.495 320 V HA 0.771 4.892 4.120 0.002 0.000 0.298 320 V C 0.199 175.956 176.094 -0.561 0.000 1.031 320 V CA -0.438 61.578 62.300 -0.473 0.000 0.871 320 V CB 1.709 33.222 31.823 -0.516 0.000 0.988 320 V HN 0.878 nan 8.190 nan 0.000 0.432 321 G N 3.025 111.408 108.800 -0.694 0.000 2.495 321 G HA2 0.764 4.725 3.960 0.002 0.000 0.318 321 G HA3 0.764 4.725 3.960 0.002 0.000 0.318 321 G C -1.603 172.879 174.900 -0.696 0.000 1.257 321 G CA -0.359 44.434 45.100 -0.511 0.000 0.962 321 G HN 0.351 nan 8.290 nan 0.000 0.483 322 F N 0.600 120.526 119.950 -0.040 0.000 2.540 322 F HA 0.787 5.316 4.527 0.002 0.000 0.317 322 F C 0.416 176.371 175.800 0.257 0.000 1.104 322 F CA -0.822 57.204 58.000 0.043 0.000 0.913 322 F CB 2.701 41.558 39.000 -0.239 0.000 1.170 322 F HN 0.710 nan 8.300 nan 0.000 0.450 323 A N 1.513 124.641 122.820 0.514 0.000 2.498 323 A HA 0.548 4.870 4.320 0.002 0.000 0.298 323 A C -0.774 177.104 177.584 0.489 0.000 1.075 323 A CA -0.853 51.445 52.037 0.434 0.000 0.714 323 A CB 1.306 20.448 19.000 0.236 0.000 1.299 323 A HN 0.756 nan 8.150 nan 0.000 0.407 324 E N 1.256 121.680 120.200 0.374 0.000 2.558 324 E HA 0.279 4.630 4.350 0.002 0.000 0.255 324 E C 0.483 177.138 176.600 0.090 0.000 0.968 324 E CA 0.173 56.683 56.400 0.183 0.000 0.939 324 E CB 0.437 30.191 29.700 0.091 0.000 0.921 324 E HN 0.820 nan 8.360 nan 0.000 0.477 325 A N 3.516 126.346 122.820 0.017 0.000 2.386 325 A HA 0.556 4.877 4.320 0.002 0.000 0.248 325 A C -0.164 177.414 177.584 -0.010 0.000 1.082 325 A CA 0.361 52.421 52.037 0.039 0.000 0.789 325 A CB 0.889 19.901 19.000 0.019 0.000 1.025 325 A HN 0.778 nan 8.150 nan 0.000 0.490 326 A N 0.000 122.821 122.820 0.001 0.000 2.254 326 A HA 0.000 4.322 4.320 0.002 0.000 0.244 326 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 326 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486