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 1trl_1_B DATA FIRST_RESID 255 DATA SEQUENCE VVGIGRDKLG KIFYRALTQY LTPTSNFSQL RAAAVQSATD LYGSTSQEVA DATA SEQUENCE SVKQAFDAVG VK 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 255 V HA 0.000 nan 4.120 nan 0.000 0.244 255 V C 0.000 176.091 176.094 -0.006 0.000 1.182 255 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 255 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 256 V N 7.182 127.091 119.914 -0.007 0.000 2.135 256 V HA 0.176 nan 4.120 nan 0.000 0.287 256 V C -0.184 175.908 176.094 -0.004 0.000 1.607 256 V CA -1.020 61.278 62.300 -0.003 0.000 1.585 256 V CB -1.708 30.112 31.823 -0.006 0.000 1.470 256 V HN 0.621 8.805 8.190 -0.011 0.000 0.513 257 G N 2.331 111.133 108.800 0.004 0.000 2.237 257 G HA2 -0.004 nan 3.960 nan 0.000 0.234 257 G HA3 -0.004 nan 3.960 nan 0.000 0.234 257 G C -0.518 174.381 174.900 -0.002 0.000 1.842 257 G CA -0.333 44.776 45.100 0.016 0.000 1.208 257 G HN -0.313 7.911 8.290 0.002 0.066 0.644 258 I N -4.157 116.403 120.570 -0.018 0.000 4.809 258 I HA -0.576 nan 4.170 nan 0.000 0.047 258 I C -0.441 175.659 176.117 -0.029 0.000 0.632 258 I CA 2.777 64.053 61.300 -0.040 0.000 0.472 258 I CB -1.028 36.921 38.000 -0.086 0.000 0.481 258 I HN 0.506 8.707 8.210 -0.015 0.000 0.157 259 G N -0.647 108.139 108.800 -0.025 0.000 3.846 259 G HA2 0.254 nan 3.960 nan 0.000 0.281 259 G HA3 0.254 nan 3.960 nan 0.000 0.281 259 G C -0.453 174.445 174.900 -0.004 0.000 1.384 259 G CA -0.439 44.653 45.100 -0.014 0.000 0.641 259 G HN -0.479 7.796 8.290 -0.024 0.000 0.458 260 R N 2.384 122.882 120.500 -0.004 0.000 2.547 260 R HA -0.682 nan 4.340 nan 0.000 0.238 260 R C 0.950 177.260 176.300 0.017 0.000 0.765 260 R CA 4.012 60.111 56.100 -0.001 0.000 0.190 260 R CB -1.342 28.952 30.300 -0.010 0.000 0.584 260 R HN -0.046 8.219 8.270 -0.008 0.000 0.225 261 D N -1.423 118.989 120.400 0.019 0.000 2.158 261 D HA -0.264 nan 4.640 nan 0.000 0.197 261 D C 2.151 178.487 176.300 0.060 0.000 0.995 261 D CA 2.657 56.678 54.000 0.035 0.000 0.846 261 D CB -0.919 39.897 40.800 0.025 0.000 0.941 261 D HN 0.134 8.511 8.370 0.011 0.000 0.456 262 K N -0.084 120.345 120.400 0.049 0.000 2.211 262 K HA -0.221 nan 4.320 nan 0.000 0.204 262 K C 2.869 179.527 176.600 0.098 0.000 1.047 262 K CA 1.587 57.912 56.287 0.062 0.000 0.935 262 K CB -0.623 31.876 32.500 -0.002 0.000 0.728 262 K HN -0.207 8.050 8.250 0.028 0.010 0.452 263 L N -1.285 120.002 121.223 0.106 0.000 2.191 263 L HA -0.314 nan 4.340 nan 0.000 0.212 263 L C 1.464 178.510 176.870 0.294 0.000 1.103 263 L CA 1.961 56.924 54.840 0.205 0.000 0.769 263 L CB -0.610 41.586 42.059 0.229 0.000 0.908 263 L HN 0.246 8.381 8.230 0.079 0.142 0.438 264 G N -1.476 107.458 108.800 0.222 0.000 2.649 264 G HA2 -0.547 nan 3.960 nan 0.000 0.220 264 G HA3 -0.547 nan 3.960 nan 0.000 0.220 264 G C 0.721 175.785 174.900 0.274 0.000 1.189 264 G CA 2.481 47.716 45.100 0.226 0.000 0.777 264 G HN 0.433 8.665 8.290 0.160 0.154 0.602 265 K N 1.708 122.248 120.400 0.235 0.000 2.020 265 K HA -0.341 nan 4.320 nan 0.000 0.212 265 K C 2.335 179.080 176.600 0.241 0.000 1.050 265 K CA 2.850 59.264 56.287 0.212 0.000 0.929 265 K CB -0.369 32.247 32.500 0.193 0.000 0.714 265 K HN -0.746 7.642 8.250 0.231 0.000 0.443 266 I N -0.930 119.790 120.570 0.250 0.000 2.069 266 I HA -0.550 nan 4.170 nan 0.000 0.237 266 I C 1.980 178.123 176.117 0.043 0.000 1.053 266 I CA 4.089 65.463 61.300 0.124 0.000 1.311 266 I CB -0.075 37.966 38.000 0.069 0.000 1.030 266 I HN -0.488 7.903 8.210 0.303 0.000 0.398 267 F N -1.361 118.686 119.950 0.162 0.000 2.134 267 F HA -0.426 nan 4.527 nan 0.000 0.299 267 F C 1.973 177.850 175.800 0.129 0.000 1.097 267 F CA 4.635 62.714 58.000 0.130 0.000 1.264 267 F CB -0.214 38.846 39.000 0.099 0.000 1.001 267 F HN -0.398 8.137 8.300 0.392 0.000 0.479 268 Y N -0.054 120.396 120.300 0.249 0.000 2.097 268 Y HA -0.573 nan 4.550 nan 0.000 0.282 268 Y C 1.625 177.605 175.900 0.134 0.000 1.152 268 Y CA 4.597 62.796 58.100 0.164 0.000 1.136 268 Y CB 0.153 38.687 38.460 0.123 0.000 0.975 268 Y HN 0.296 8.867 8.280 0.485 0.000 0.498 269 R N -0.944 119.751 120.500 0.326 0.000 2.096 269 R HA -0.585 nan 4.340 nan 0.000 0.240 269 R C 2.042 178.500 176.300 0.263 0.000 1.139 269 R CA 3.391 59.639 56.100 0.248 0.000 0.952 269 R CB -0.141 30.311 30.300 0.253 0.000 0.854 269 R HN -0.207 8.287 8.270 0.374 0.000 0.436 270 A N -1.126 121.826 122.820 0.221 0.000 1.927 270 A HA -0.321 nan 4.320 nan 0.000 0.220 270 A C 2.102 179.778 177.584 0.154 0.000 1.185 270 A CA 2.936 55.073 52.037 0.167 0.000 0.639 270 A CB -0.765 18.171 19.000 -0.107 0.000 0.820 270 A HN 0.094 8.329 8.150 0.141 0.000 0.451 271 L N -3.821 117.449 121.223 0.079 0.000 1.948 271 L HA -0.404 nan 4.340 nan 0.000 0.212 271 L C 2.565 179.420 176.870 -0.025 0.000 1.074 271 L CA 3.708 58.551 54.840 0.005 0.000 0.753 271 L CB 0.175 42.181 42.059 -0.089 0.000 0.888 271 L HN -0.166 8.109 8.230 0.076 0.000 0.432 272 T N -6.080 108.420 114.554 -0.089 0.000 3.085 272 T HA -0.181 nan 4.350 nan 0.000 0.263 272 T C 1.242 175.905 174.700 -0.062 0.000 1.127 272 T CA 2.763 64.815 62.100 -0.080 0.000 1.103 272 T CB -0.348 68.465 68.868 -0.091 0.000 0.921 272 T HN -0.362 7.802 8.240 -0.127 0.000 0.510 273 Q N -0.700 119.050 119.800 -0.083 0.000 2.477 273 Q HA 0.045 nan 4.340 nan 0.000 0.252 273 Q C 0.556 176.392 176.000 -0.273 0.000 0.869 273 Q CA 0.891 56.540 55.803 -0.256 0.000 0.969 273 Q CB 1.996 30.454 28.738 -0.468 0.000 1.144 273 Q HN -0.160 8.053 8.270 -0.016 0.048 0.577 274 Y N -4.104 116.180 120.300 -0.026 0.000 2.462 274 Y HA 0.078 nan 4.550 nan 0.000 0.253 274 Y C -0.362 175.520 175.900 -0.029 0.000 1.095 274 Y CA 0.552 58.632 58.100 -0.032 0.000 1.283 274 Y CB 1.532 39.963 38.460 -0.048 0.000 1.138 274 Y HN -0.776 7.618 8.280 0.190 0.000 0.522 275 L N -1.522 119.776 121.223 0.125 0.000 2.387 275 L HA 0.304 nan 4.340 nan 0.000 0.266 275 L C -0.456 176.440 176.870 0.043 0.000 1.059 275 L CA -0.899 53.985 54.840 0.073 0.000 0.801 275 L CB 2.948 45.046 42.059 0.066 0.000 1.223 275 L HN -0.551 7.741 8.230 0.104 0.000 0.456 276 T N -1.621 112.956 114.554 0.038 0.000 2.908 276 T HA 0.554 nan 4.350 nan 0.000 0.290 276 T C -1.225 173.491 174.700 0.026 0.000 1.034 276 T CA -2.928 59.188 62.100 0.027 0.000 1.010 276 T CB 0.646 69.530 68.868 0.027 0.000 1.068 276 T HN 0.050 8.388 8.240 0.045 -0.071 0.481 277 P HA -0.107 nan 4.420 nan 0.000 0.215 277 P C 0.591 177.905 177.300 0.025 0.000 1.157 277 P CA 1.633 64.744 63.100 0.019 0.000 0.874 277 P CB -0.251 31.457 31.700 0.014 0.000 0.790 278 T N -5.687 108.882 114.554 0.025 0.000 3.419 278 T HA 0.131 nan 4.350 nan 0.000 0.228 278 T C -0.642 174.079 174.700 0.036 0.000 0.939 278 T CA -1.724 60.392 62.100 0.028 0.000 0.992 278 T CB -1.624 67.257 68.868 0.023 0.000 1.186 278 T HN -0.238 8.015 8.240 0.022 0.000 0.612 279 S N 3.423 119.150 115.700 0.045 0.000 2.562 279 S HA 0.127 nan 4.470 nan 0.000 0.275 279 S C -0.863 173.784 174.600 0.078 0.000 1.281 279 S CA 0.525 58.761 58.200 0.060 0.000 1.045 279 S CB 1.303 64.543 63.200 0.067 0.000 0.962 279 S HN -0.246 8.010 8.310 0.043 0.079 0.503 280 N N 4.964 123.720 118.700 0.094 0.000 2.592 280 N HA 0.175 nan 4.740 nan 0.000 0.292 280 N C 0.254 175.894 175.510 0.216 0.000 1.260 280 N CA -1.031 52.102 53.050 0.137 0.000 0.910 280 N CB 0.604 39.161 38.487 0.116 0.000 1.257 280 N HN -0.161 8.266 8.380 0.079 0.000 0.569 281 F N -0.147 119.847 119.950 0.074 0.000 2.095 281 F HA -0.311 nan 4.527 nan 0.000 0.298 281 F C 1.411 177.267 175.800 0.093 0.000 1.104 281 F CA 3.066 61.139 58.000 0.120 0.000 1.232 281 F CB 0.282 39.354 39.000 0.121 0.000 0.987 281 F HN 0.141 8.635 8.300 0.323 0.000 0.475 282 S N -0.534 115.316 115.700 0.249 0.000 2.382 282 S HA -0.385 nan 4.470 nan 0.000 0.228 282 S C 2.206 176.754 174.600 -0.086 0.000 1.027 282 S CA 3.270 61.484 58.200 0.024 0.000 0.991 282 S CB -0.506 62.736 63.200 0.070 0.000 0.823 282 S HN -0.206 8.315 8.310 0.352 0.000 0.469 283 Q N 1.494 121.286 119.800 -0.014 0.000 2.096 283 Q HA -0.277 nan 4.340 nan 0.000 0.204 283 Q C 2.395 178.353 176.000 -0.069 0.000 0.982 283 Q CA 3.023 58.809 55.803 -0.029 0.000 0.850 283 Q CB -0.079 28.673 28.738 0.022 0.000 0.901 283 Q HN -0.044 8.629 8.270 0.048 -0.374 0.422 284 L N -0.111 121.088 121.223 -0.039 0.000 2.012 284 L HA -0.363 nan 4.340 nan 0.000 0.210 284 L C 1.391 178.110 176.870 -0.251 0.000 1.073 284 L CA 3.025 57.858 54.840 -0.012 0.000 0.748 284 L CB -0.334 41.825 42.059 0.167 0.000 0.891 284 L HN -0.504 7.740 8.230 0.023 0.000 0.431 285 R N -1.046 119.085 120.500 -0.614 0.000 2.103 285 R HA -0.536 nan 4.340 nan 0.000 0.234 285 R C 1.795 177.661 176.300 -0.724 0.000 1.132 285 R CA 3.667 59.007 56.100 -1.267 0.000 0.925 285 R CB -0.271 29.358 30.300 -1.118 0.000 0.842 285 R HN -0.386 7.517 8.270 -0.487 0.075 0.430 286 A N -2.086 120.460 122.820 -0.456 0.000 1.892 286 A HA -0.342 nan 4.320 nan 0.000 0.218 286 A C 1.899 179.258 177.584 -0.375 0.000 1.188 286 A CA 3.005 54.842 52.037 -0.332 0.000 0.631 286 A CB -0.978 17.891 19.000 -0.218 0.000 0.822 286 A HN -0.460 7.450 8.150 -0.400 0.000 0.447 287 A N -2.171 120.443 122.820 -0.343 0.000 1.883 287 A HA -0.370 nan 4.320 nan 0.000 0.217 287 A C 2.054 179.317 177.584 -0.534 0.000 1.186 287 A CA 2.919 54.710 52.037 -0.409 0.000 0.624 287 A CB -0.716 18.198 19.000 -0.143 0.000 0.822 287 A HN -0.165 7.825 8.150 -0.266 0.000 0.444 288 A N -2.132 120.423 122.820 -0.442 0.000 1.873 288 A HA -0.248 nan 4.320 nan 0.000 0.215 288 A C 2.004 179.358 177.584 -0.383 0.000 1.186 288 A CA 3.185 54.922 52.037 -0.501 0.000 0.616 288 A CB -0.465 18.211 19.000 -0.540 0.000 0.823 288 A HN 0.201 8.115 8.150 -0.394 0.000 0.442 289 V N -0.066 119.635 119.914 -0.355 0.000 2.295 289 V HA -0.490 nan 4.120 nan 0.000 0.246 289 V C 2.742 178.685 176.094 -0.252 0.000 1.049 289 V CA 4.616 66.763 62.300 -0.255 0.000 1.024 289 V CB -1.292 30.381 31.823 -0.248 0.000 0.648 289 V HN 0.207 8.149 8.190 -0.412 0.000 0.447 290 Q N -0.537 119.039 119.800 -0.374 0.000 2.061 290 Q HA -0.396 nan 4.340 nan 0.000 0.204 290 Q C 2.394 178.179 176.000 -0.359 0.000 0.984 290 Q CA 3.055 58.608 55.803 -0.417 0.000 0.846 290 Q CB -0.805 27.514 28.738 -0.698 0.000 0.902 290 Q HN 0.403 8.418 8.270 -0.425 0.000 0.421 291 S N 0.367 115.783 115.700 -0.473 0.000 2.353 291 S HA -0.408 nan 4.470 nan 0.000 0.222 291 S C 1.949 176.549 174.600 0.000 0.000 1.035 291 S CA 3.828 61.958 58.200 -0.116 0.000 1.025 291 S CB -0.534 62.609 63.200 -0.094 0.000 0.902 291 S HN -0.033 7.859 8.310 -0.697 0.000 0.440 292 A N 0.751 123.558 122.820 -0.021 0.000 1.883 292 A HA -0.345 nan 4.320 nan 0.000 0.217 292 A C 1.799 179.451 177.584 0.113 0.000 1.186 292 A CA 3.318 55.420 52.037 0.109 0.000 0.624 292 A CB -1.014 18.007 19.000 0.035 0.000 0.822 292 A HN 0.109 8.191 8.150 -0.112 0.000 0.444 293 T N 1.250 115.815 114.554 0.018 0.000 2.665 293 T HA -0.468 nan 4.350 nan 0.000 0.268 293 T C 2.344 177.063 174.700 0.032 0.000 1.035 293 T CA 4.916 67.025 62.100 0.016 0.000 1.151 293 T CB -0.569 68.283 68.868 -0.027 0.000 0.862 293 T HN 0.157 8.373 8.240 -0.041 0.000 0.438 294 D N 1.551 121.970 120.400 0.031 0.000 2.117 294 D HA -0.128 nan 4.640 nan 0.000 0.198 294 D C 1.691 177.983 176.300 -0.013 0.000 0.982 294 D CA 2.927 56.948 54.000 0.035 0.000 0.828 294 D CB -0.053 40.803 40.800 0.093 0.000 0.967 294 D HN -0.099 8.283 8.370 0.021 0.000 0.464 295 L N -2.033 119.164 121.223 -0.042 0.000 2.131 295 L HA -0.216 nan 4.340 nan 0.000 0.206 295 L C 1.684 178.296 176.870 -0.430 0.000 1.087 295 L CA 2.334 57.015 54.840 -0.264 0.000 0.767 295 L CB 0.703 42.545 42.059 -0.362 0.000 0.917 295 L HN -0.028 8.212 8.230 0.017 0.000 0.441 296 Y N -5.743 114.563 120.300 0.010 0.000 2.588 296 Y HA 0.129 nan 4.550 nan 0.000 0.247 296 Y C 0.019 175.921 175.900 0.003 0.000 1.157 296 Y CA -1.032 57.073 58.100 0.007 0.000 1.215 296 Y CB 1.045 39.510 38.460 0.008 0.000 1.245 296 Y HN -0.070 8.314 8.280 0.174 0.000 0.534 297 G N -0.151 108.716 108.800 0.112 0.000 2.785 297 G HA2 -0.264 nan 3.960 nan 0.000 0.685 297 G HA3 -0.264 nan 3.960 nan 0.000 0.685 297 G C 0.113 175.054 174.900 0.068 0.000 1.480 297 G CA -0.178 44.964 45.100 0.070 0.000 0.915 297 G HN -0.750 7.581 8.290 0.070 0.000 0.576 298 S N -0.034 115.688 115.700 0.036 0.000 2.528 298 S HA -0.060 nan 4.470 nan 0.000 0.219 298 S C 1.257 175.866 174.600 0.016 0.000 0.985 298 S CA 1.635 59.847 58.200 0.021 0.000 0.914 298 S CB -0.014 63.189 63.200 0.005 0.000 0.776 298 S HN 0.437 8.764 8.310 0.027 0.000 0.526 299 T N -1.656 112.910 114.554 0.021 0.000 3.439 299 T HA 0.070 nan 4.350 nan 0.000 0.251 299 T C -0.492 174.218 174.700 0.017 0.000 1.108 299 T CA -0.812 61.297 62.100 0.016 0.000 0.982 299 T CB -1.450 67.428 68.868 0.017 0.000 1.024 299 T HN 0.158 8.414 8.240 0.026 0.000 0.573 300 S N 0.689 116.401 115.700 0.020 0.000 2.501 300 S HA 0.151 nan 4.470 nan 0.000 0.301 300 S C 0.610 175.204 174.600 -0.010 0.000 1.096 300 S CA -0.900 57.307 58.200 0.011 0.000 1.063 300 S CB 2.734 65.954 63.200 0.033 0.000 1.042 300 S HN -0.772 7.423 8.310 0.020 0.127 0.494 301 Q N 4.728 124.514 119.800 -0.024 0.000 2.364 301 Q HA -0.284 nan 4.340 nan 0.000 0.209 301 Q C 1.146 177.113 176.000 -0.055 0.000 0.977 301 Q CA 2.961 58.745 55.803 -0.032 0.000 0.885 301 Q CB -0.222 28.497 28.738 -0.032 0.000 0.941 301 Q HN 0.700 8.958 8.270 -0.020 0.000 0.464 302 E N -0.428 119.714 120.200 -0.098 0.000 2.085 302 E HA -0.339 nan 4.350 nan 0.000 0.194 302 E C 2.353 178.908 176.600 -0.075 0.000 0.994 302 E CA 3.647 59.947 56.400 -0.167 0.000 0.801 302 E CB -0.717 28.753 29.700 -0.383 0.000 0.743 302 E HN 0.250 8.509 8.360 -0.092 0.047 0.453 303 V N -0.689 119.207 119.914 -0.030 0.000 2.295 303 V HA -0.377 nan 4.120 nan 0.000 0.246 303 V C 1.712 177.801 176.094 -0.007 0.000 1.049 303 V CA 4.400 66.692 62.300 -0.014 0.000 1.024 303 V CB -1.058 30.758 31.823 -0.011 0.000 0.648 303 V HN -0.700 7.478 8.190 -0.020 0.000 0.447 304 A N -1.286 121.530 122.820 -0.006 0.000 1.917 304 A HA -0.446 nan 4.320 nan 0.000 0.219 304 A C 2.115 179.714 177.584 0.024 0.000 1.182 304 A CA 3.409 55.450 52.037 0.007 0.000 0.633 304 A CB -1.014 17.986 19.000 0.000 0.000 0.819 304 A HN -0.455 7.687 8.150 -0.012 0.000 0.448 305 S N -1.221 114.487 115.700 0.013 0.000 2.368 305 S HA -0.320 nan 4.470 nan 0.000 0.225 305 S C 2.166 176.811 174.600 0.074 0.000 1.030 305 S CA 4.559 62.774 58.200 0.025 0.000 0.999 305 S CB -0.009 63.186 63.200 -0.007 0.000 0.844 305 S HN 0.229 8.420 8.310 -0.010 0.113 0.459 306 V N 2.125 122.090 119.914 0.085 0.000 2.255 306 V HA -0.507 nan 4.120 nan 0.000 0.247 306 V C 1.626 177.909 176.094 0.316 0.000 1.051 306 V CA 4.526 66.929 62.300 0.171 0.000 1.018 306 V CB -0.734 31.123 31.823 0.057 0.000 0.641 306 V HN -0.256 7.956 8.190 0.038 0.000 0.445 307 K N -2.073 118.445 120.400 0.197 0.000 2.032 307 K HA -0.464 nan 4.320 nan 0.000 0.209 307 K C 2.448 179.195 176.600 0.245 0.000 1.048 307 K CA 3.490 59.903 56.287 0.209 0.000 0.927 307 K CB -0.355 32.186 32.500 0.068 0.000 0.712 307 K HN -0.261 8.047 8.250 0.096 0.000 0.441 308 Q N -1.637 118.249 119.800 0.143 0.000 2.152 308 Q HA -0.368 nan 4.340 nan 0.000 0.206 308 Q C 2.403 178.450 176.000 0.078 0.000 0.985 308 Q CA 2.693 58.554 55.803 0.097 0.000 0.863 308 Q CB -0.165 28.605 28.738 0.054 0.000 0.904 308 Q HN 0.008 8.234 8.270 0.105 0.108 0.422 309 A N -1.146 121.703 122.820 0.049 0.000 1.892 309 A HA -0.255 nan 4.320 nan 0.000 0.218 309 A C 2.236 179.692 177.584 -0.213 0.000 1.188 309 A CA 2.875 54.843 52.037 -0.115 0.000 0.631 309 A CB -0.767 18.117 19.000 -0.194 0.000 0.822 309 A HN -0.385 7.821 8.150 0.094 0.000 0.447 310 F N -2.441 117.550 119.950 0.069 0.000 2.186 310 F HA -0.352 nan 4.527 nan 0.000 0.299 310 F C 2.316 178.237 175.800 0.202 0.000 1.090 310 F CA 3.604 61.655 58.000 0.084 0.000 1.307 310 F CB -0.369 38.586 39.000 -0.075 0.000 1.019 310 F HN -0.629 7.756 8.300 0.164 0.014 0.489 311 D N -0.298 120.252 120.400 0.250 0.000 2.106 311 D HA -0.292 nan 4.640 nan 0.000 0.191 311 D C 1.450 177.826 176.300 0.126 0.000 0.997 311 D CA 3.174 57.278 54.000 0.173 0.000 0.834 311 D CB 0.324 41.193 40.800 0.115 0.000 0.956 311 D HN -0.637 7.879 8.370 0.243 0.000 0.448 312 A N -1.314 121.553 122.820 0.079 0.000 2.579 312 A HA 0.162 nan 4.320 nan 0.000 0.273 312 A C -0.855 176.748 177.584 0.033 0.000 1.363 312 A CA -0.905 51.157 52.037 0.042 0.000 0.953 312 A CB 0.074 19.084 19.000 0.016 0.000 1.034 312 A HN -0.551 7.636 8.150 0.063 0.000 0.536 313 V N 0.994 120.952 119.914 0.075 0.000 2.338 313 V HA -0.027 nan 4.120 nan 0.000 0.255 313 V C 1.078 177.179 176.094 0.012 0.000 1.082 313 V CA 0.355 62.697 62.300 0.069 0.000 0.951 313 V CB -2.444 29.509 31.823 0.216 0.000 1.102 313 V HN -0.521 7.646 8.190 0.124 0.097 0.489 314 G N 7.330 116.128 108.800 -0.004 0.000 2.498 314 G HA2 -0.311 nan 3.960 nan 0.000 0.229 314 G HA3 -0.311 nan 3.960 nan 0.000 0.229 314 G C -0.176 174.718 174.900 -0.011 0.000 1.156 314 G CA 1.095 46.185 45.100 -0.018 0.000 0.680 314 G HN 0.031 8.320 8.290 -0.002 0.000 0.512 315 V N 0.512 120.425 119.914 -0.003 0.000 2.149 315 V HA 0.138 nan 4.120 nan 0.000 0.245 315 V C -0.313 175.785 176.094 0.008 0.000 1.349 315 V CA -1.390 60.912 62.300 0.004 0.000 1.289 315 V CB -2.546 29.283 31.823 0.011 0.000 1.401 315 V HN -0.501 7.596 8.190 0.002 0.094 0.501 316 K N 0.000 120.400 120.400 0.000 0.000 0.000 316 K HA 0.000 nan 4.320 nan 0.000 0.000 316 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 316 K CB 0.000 32.496 32.500 -0.007 0.000 0.000 316 K HN 0.000 8.212 8.250 -0.004 0.036 0.000