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 1jjh_1_B DATA FIRST_RESID 325 DATA SEQUENCE ASCFALISGT ANQVKCYRFR VKKNHRHRYE NCTTTWFTVA XXXXXXXXQA DATA SEQUENCE QILITFGSPS QRQDFLKHVP LPPGMNISGF TASLDF 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 325 A HA 0.000 nan 4.320 nan 0.000 0.244 325 A C 0.000 177.623 177.584 0.065 0.000 1.274 325 A CA 0.000 52.079 52.037 0.070 0.000 0.836 325 A CB 0.000 19.045 19.000 0.075 0.000 0.831 326 S N -0.173 115.590 115.700 0.105 0.000 2.687 326 S HA 0.719 5.189 4.470 0.000 0.000 0.283 326 S C 0.217 174.806 174.600 -0.019 0.000 1.170 326 S CA -0.071 58.119 58.200 -0.017 0.000 1.008 326 S CB 0.954 64.082 63.200 -0.120 0.000 1.026 326 S HN 1.631 nan 8.310 nan 0.000 0.541 327 C N 0.622 119.784 119.300 -0.230 0.000 2.456 327 C HA 0.937 5.397 4.460 0.000 0.000 0.325 327 C C -0.722 174.127 174.990 -0.235 0.000 1.217 327 C CA -1.111 57.861 59.018 -0.077 0.000 1.687 327 C CB -0.921 26.774 27.740 -0.075 0.000 2.270 327 C HN 0.692 nan 8.230 nan 0.000 0.499 328 F N 0.478 120.603 119.950 0.292 0.000 2.675 328 F HA 0.828 5.355 4.527 0.000 0.000 0.324 328 F C 0.347 176.399 175.800 0.420 0.000 1.106 328 F CA -0.623 57.611 58.000 0.390 0.000 0.970 328 F CB 1.883 41.032 39.000 0.249 0.000 1.385 328 F HN 0.963 nan 8.300 nan 0.000 0.489 329 A N 1.416 124.610 122.820 0.623 0.000 2.455 329 A HA 0.750 5.070 4.320 0.000 0.000 0.300 329 A C -2.291 175.478 177.584 0.309 0.000 1.040 329 A CA -0.532 51.755 52.037 0.416 0.000 0.697 329 A CB 1.616 20.841 19.000 0.375 0.000 1.265 329 A HN 0.691 nan 8.150 nan 0.000 0.407 330 L N 3.147 124.546 121.223 0.294 0.000 2.298 330 L HA 0.735 5.075 4.340 0.000 0.000 0.284 330 L C -1.446 175.464 176.870 0.066 0.000 1.013 330 L CA -0.296 54.659 54.840 0.192 0.000 0.824 330 L CB 0.866 43.095 42.059 0.284 0.000 1.221 330 L HN 0.564 nan 8.230 nan 0.000 0.418 331 I N 4.130 124.673 120.570 -0.044 0.000 2.412 331 I HA 0.644 4.814 4.170 0.000 0.000 0.296 331 I C 0.025 175.998 176.117 -0.239 0.000 0.987 331 I CA 0.252 61.457 61.300 -0.159 0.000 1.180 331 I CB 1.930 39.782 38.000 -0.248 0.000 1.340 331 I HN 0.734 nan 8.210 nan 0.000 0.455 332 S N 3.089 118.651 115.700 -0.230 0.000 2.595 332 S HA 1.029 5.500 4.470 0.000 0.000 0.281 332 S C -0.389 174.096 174.600 -0.192 0.000 1.117 332 S CA -0.286 57.773 58.200 -0.234 0.000 0.873 332 S CB 2.220 65.310 63.200 -0.182 0.000 1.108 332 S HN 1.165 nan 8.310 nan 0.000 0.477 333 G N 0.642 109.344 108.800 -0.163 0.000 2.344 333 G HA2 0.455 4.416 3.960 0.000 0.000 0.282 333 G HA3 0.455 4.416 3.960 0.000 0.000 0.282 333 G C -0.379 174.480 174.900 -0.069 0.000 1.281 333 G CA -0.051 44.986 45.100 -0.104 0.000 0.877 333 G HN 1.504 nan 8.290 nan 0.000 0.494 334 T N -1.101 113.436 114.554 -0.029 0.000 2.813 334 T HA 0.536 4.886 4.350 0.000 0.000 0.297 334 T C 1.925 176.633 174.700 0.014 0.000 1.036 334 T CA 1.109 63.219 62.100 0.017 0.000 1.044 334 T CB 1.206 70.088 68.868 0.022 0.000 0.993 334 T HN 1.978 nan 8.240 nan 0.000 0.535 335 A N 1.751 124.620 122.820 0.082 0.000 1.892 335 A HA -0.180 4.140 4.320 0.000 0.000 0.218 335 A C 2.326 179.931 177.584 0.033 0.000 1.188 335 A CA 2.146 54.232 52.037 0.082 0.000 0.631 335 A CB -1.468 17.649 19.000 0.195 0.000 0.822 335 A HN 0.971 nan 8.150 nan 0.000 0.447 336 N N -0.895 117.827 118.700 0.037 0.000 2.142 336 N HA -0.170 4.570 4.740 0.000 0.000 0.186 336 N C 2.091 177.621 175.510 0.033 0.000 1.023 336 N CA 1.325 54.392 53.050 0.028 0.000 0.852 336 N CB -0.194 38.307 38.487 0.024 0.000 0.998 336 N HN 0.622 nan 8.380 nan 0.000 0.424 337 Q N 0.470 120.284 119.800 0.024 0.000 2.030 337 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 337 Q C 2.202 178.231 176.000 0.049 0.000 0.986 337 Q CA 1.310 57.132 55.803 0.030 0.000 0.843 337 Q CB -0.153 28.580 28.738 -0.008 0.000 0.904 337 Q HN 0.206 nan 8.270 nan 0.000 0.420 338 V N 1.435 121.344 119.914 -0.009 0.000 2.407 338 V HA -0.296 3.824 4.120 0.000 0.000 0.248 338 V C 2.310 178.448 176.094 0.072 0.000 1.055 338 V CA 2.008 64.299 62.300 -0.015 0.000 1.049 338 V CB -0.563 31.175 31.823 -0.142 0.000 0.662 338 V HN 0.364 nan 8.190 nan 0.000 0.455 339 K N -0.400 120.030 120.400 0.049 0.000 1.985 339 K HA -0.207 4.113 4.320 0.000 0.000 0.210 339 K C 2.156 178.829 176.600 0.122 0.000 1.047 339 K CA 2.301 58.627 56.287 0.065 0.000 0.932 339 K CB -0.461 32.057 32.500 0.031 0.000 0.716 339 K HN 0.501 nan 8.250 nan 0.000 0.439 340 C N 0.482 119.854 119.300 0.120 0.000 2.448 340 C HA -0.038 4.422 4.460 0.000 0.000 0.280 340 C C 2.444 177.572 174.990 0.229 0.000 1.398 340 C CA 0.143 59.263 59.018 0.170 0.000 1.774 340 C CB -1.176 26.634 27.740 0.116 0.000 1.888 340 C HN 0.582 nan 8.230 nan 0.000 0.519 341 Y N 2.002 122.347 120.300 0.076 0.000 2.184 341 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 341 Y C 2.800 178.737 175.900 0.063 0.000 1.129 341 Y CA 1.888 60.020 58.100 0.052 0.000 1.144 341 Y CB -0.488 37.978 38.460 0.012 0.000 0.995 341 Y HN 0.134 nan 8.280 nan 0.000 0.513 342 R N -0.519 120.072 120.500 0.152 0.000 2.091 342 R HA -0.236 4.104 4.340 0.000 0.000 0.238 342 R C 2.200 178.521 176.300 0.035 0.000 1.136 342 R CA 1.935 58.055 56.100 0.033 0.000 0.959 342 R CB -0.815 29.543 30.300 0.097 0.000 0.856 342 R HN 0.470 nan 8.270 nan 0.000 0.437 343 F N 1.607 121.544 119.950 -0.021 0.000 2.051 343 F HA -0.206 4.321 4.527 0.000 0.000 0.296 343 F C 2.638 178.431 175.800 -0.010 0.000 1.122 343 F CA 2.184 60.184 58.000 0.001 0.000 1.201 343 F CB -0.531 38.479 39.000 0.017 0.000 0.978 343 F HN -0.049 nan 8.300 nan 0.000 0.472 344 R N 0.166 120.651 120.500 -0.025 0.000 2.103 344 R HA -0.170 4.171 4.340 0.000 0.000 0.242 344 R C 1.988 178.207 176.300 -0.136 0.000 1.142 344 R CA 2.243 58.270 56.100 -0.122 0.000 0.960 344 R CB -0.830 29.452 30.300 -0.031 0.000 0.858 344 R HN 0.313 nan 8.270 nan 0.000 0.439 345 V N 2.283 122.072 119.914 -0.208 0.000 2.407 345 V HA -0.261 3.859 4.120 0.000 0.000 0.248 345 V C 2.317 178.499 176.094 0.148 0.000 1.055 345 V CA 2.344 64.575 62.300 -0.114 0.000 1.049 345 V CB -0.568 31.039 31.823 -0.360 0.000 0.662 345 V HN 0.570 nan 8.190 nan 0.000 0.455 346 K N 0.710 121.160 120.400 0.085 0.000 2.432 346 K HA -0.105 4.215 4.320 0.000 0.000 0.196 346 K C 2.024 178.621 176.600 -0.005 0.000 1.038 346 K CA 1.280 57.674 56.287 0.178 0.000 0.986 346 K CB -0.061 32.541 32.500 0.171 0.000 0.782 346 K HN 0.385 nan 8.250 nan 0.000 0.485 347 K N 0.936 121.250 120.400 -0.144 0.000 2.242 347 K HA 0.069 4.389 4.320 0.000 0.000 0.200 347 K C 0.815 177.347 176.600 -0.114 0.000 1.050 347 K CA 0.830 56.995 56.287 -0.204 0.000 0.981 347 K CB 0.248 32.487 32.500 -0.435 0.000 0.795 347 K HN 0.268 nan 8.250 nan 0.000 0.477 348 N N -1.069 117.599 118.700 -0.053 0.000 2.171 348 N HA 0.050 4.790 4.740 0.000 0.000 0.212 348 N C -0.505 174.758 175.510 -0.411 0.000 1.184 348 N CA 0.037 52.993 53.050 -0.157 0.000 0.888 348 N CB 0.729 39.145 38.487 -0.119 0.000 1.038 348 N HN 0.130 nan 8.380 nan 0.000 0.517 349 H N -1.158 117.930 119.070 0.031 0.000 3.038 349 H HA 0.246 4.802 4.556 0.000 0.000 0.238 349 H C 0.708 176.092 175.328 0.093 0.000 1.246 349 H CA -0.330 55.744 56.048 0.044 0.000 0.966 349 H CB 0.349 30.090 29.762 -0.035 0.000 2.394 349 H HN -0.153 nan 8.280 nan 0.000 0.633 350 R N 1.205 121.788 120.500 0.138 0.000 2.170 350 R HA -0.123 4.217 4.340 0.000 0.000 0.242 350 R C 1.627 177.838 176.300 -0.149 0.000 1.145 350 R CA 1.648 57.703 56.100 -0.076 0.000 0.984 350 R CB -0.345 29.918 30.300 -0.062 0.000 0.869 350 R HN 0.636 nan 8.270 nan 0.000 0.455 351 H N -2.055 116.965 119.070 -0.084 0.000 2.539 351 H HA 0.225 4.782 4.556 0.000 0.000 0.269 351 H C 0.552 175.898 175.328 0.029 0.000 0.980 351 H CA 0.176 56.184 56.048 -0.067 0.000 1.152 351 H CB 0.051 29.779 29.762 -0.056 0.000 1.407 351 H HN 0.143 nan 8.280 nan 0.000 0.564 352 R N 0.220 120.593 120.500 -0.210 0.000 2.334 352 R HA 0.131 4.472 4.340 0.000 0.000 0.216 352 R C -0.537 176.050 176.300 0.478 0.000 0.905 352 R CA 0.001 56.148 56.100 0.078 0.000 1.064 352 R CB 0.379 30.751 30.300 0.120 0.000 1.046 352 R HN 0.395 nan 8.270 nan 0.000 0.508 353 Y N -3.642 116.745 120.300 0.145 0.000 2.689 353 Y HA 0.332 4.883 4.550 0.000 0.000 0.333 353 Y C 0.322 176.146 175.900 -0.125 0.000 1.208 353 Y CA -1.238 56.818 58.100 -0.073 0.000 1.055 353 Y CB 1.015 39.278 38.460 -0.329 0.000 1.304 353 Y HN -0.267 nan 8.280 nan 0.000 0.455 354 E N 1.271 121.395 120.200 -0.126 0.000 2.052 354 E HA 0.217 4.567 4.350 0.000 0.000 0.192 354 E C -0.655 175.919 176.600 -0.042 0.000 0.958 354 E CA 0.335 56.656 56.400 -0.133 0.000 0.835 354 E CB 0.225 29.863 29.700 -0.102 0.000 0.811 354 E HN 0.839 nan 8.360 nan 0.000 0.462 355 N N -1.443 117.298 118.700 0.069 0.000 2.455 355 N HA 0.378 5.119 4.740 0.000 0.000 0.278 355 N C -1.894 173.671 175.510 0.091 0.000 1.291 355 N CA -0.695 52.433 53.050 0.129 0.000 0.780 355 N CB 2.557 41.069 38.487 0.043 0.000 1.520 355 N HN 0.093 nan 8.380 nan 0.000 0.486 356 C N 1.096 120.449 119.300 0.089 0.000 2.698 356 C HA 0.695 5.156 4.460 0.000 0.000 0.309 356 C C -0.063 174.955 174.990 0.045 0.000 1.186 356 C CA -0.295 58.711 59.018 -0.020 0.000 1.474 356 C CB 0.416 28.079 27.740 -0.129 0.000 2.020 356 C HN 0.855 nan 8.230 nan 0.000 0.474 357 T N 1.934 116.528 114.554 0.068 0.000 2.881 357 T HA 0.636 4.986 4.350 0.000 0.000 0.278 357 T C 0.501 175.270 174.700 0.115 0.000 0.982 357 T CA 0.061 62.230 62.100 0.115 0.000 0.989 357 T CB 0.981 69.971 68.868 0.203 0.000 1.058 357 T HN 0.962 nan 8.240 nan 0.000 0.529 358 T N -0.232 114.399 114.554 0.128 0.000 2.726 358 T HA 0.291 4.641 4.350 0.000 0.000 0.294 358 T C 0.369 175.136 174.700 0.112 0.000 1.013 358 T CA -0.706 61.457 62.100 0.105 0.000 0.996 358 T CB -0.286 68.642 68.868 0.100 0.000 1.016 358 T HN 0.687 nan 8.240 nan 0.000 0.529 359 T N 2.778 117.345 114.554 0.021 0.000 2.870 359 T HA 0.366 4.716 4.350 0.000 0.000 0.300 359 T C -0.209 174.427 174.700 -0.106 0.000 0.989 359 T CA -0.404 61.608 62.100 -0.148 0.000 1.139 359 T CB -0.249 68.514 68.868 -0.176 0.000 0.920 359 T HN 0.660 nan 8.240 nan 0.000 0.537 360 W N 2.773 123.859 121.300 -0.357 0.000 2.992 360 W HA 0.752 5.412 4.660 0.001 0.000 0.342 360 W C -2.032 174.133 176.519 -0.589 0.000 1.176 360 W CA -1.568 55.591 57.345 -0.310 0.000 1.118 360 W CB 0.653 30.040 29.460 -0.121 0.000 1.457 360 W HN 0.404 nan 8.180 nan 0.000 0.573 361 F N -0.036 120.146 119.950 0.388 0.000 2.664 361 F HA 0.513 5.041 4.527 0.000 0.000 0.329 361 F C 0.264 176.276 175.800 0.353 0.000 1.090 361 F CA -1.191 56.947 58.000 0.229 0.000 0.978 361 F CB 1.844 40.904 39.000 0.100 0.000 1.378 361 F HN -0.003 nan 8.300 nan 0.000 0.495 362 T N 2.095 116.910 114.554 0.435 0.000 2.733 362 T HA 0.395 4.745 4.350 0.000 0.000 0.294 362 T C -0.262 174.556 174.700 0.197 0.000 0.956 362 T CA -0.472 61.800 62.100 0.287 0.000 0.987 362 T CB 0.646 69.641 68.868 0.212 0.000 0.920 362 T HN 0.293 nan 8.240 nan 0.000 0.470 363 V N 3.438 123.439 119.914 0.145 0.000 2.814 363 V HA 0.268 4.389 4.120 0.000 0.000 0.307 363 V C 0.909 177.037 176.094 0.058 0.000 1.089 363 V CA 0.022 62.374 62.300 0.087 0.000 1.212 363 V CB -0.071 31.786 31.823 0.057 0.000 0.912 363 V HN 1.058 nan 8.190 nan 0.000 0.497 374 A N 2.418 125.187 122.820 -0.086 0.000 2.322 374 A HA 0.657 4.977 4.320 0.000 0.000 0.269 374 A C -0.462 176.730 177.584 -0.653 0.000 1.094 374 A CA 0.010 51.650 52.037 -0.663 0.000 0.807 374 A CB 0.651 19.353 19.000 -0.497 0.000 1.047 374 A HN 0.585 nan 8.150 nan 0.000 0.487 375 Q N 0.569 119.764 119.800 -1.008 0.000 2.435 375 Q HA 0.679 5.020 4.340 0.000 0.000 0.282 375 Q C -1.310 173.954 176.000 -1.226 0.000 1.020 375 Q CA -0.674 54.509 55.803 -1.033 0.000 0.820 375 Q CB 1.441 29.498 28.738 -1.134 0.000 1.436 375 Q HN 0.813 nan 8.270 nan 0.000 0.395 376 I N -1.520 118.669 120.570 -0.634 0.000 2.785 376 I HA 0.680 4.850 4.170 0.000 0.000 0.302 376 I C -1.173 174.941 176.117 -0.004 0.000 1.069 376 I CA -1.425 59.712 61.300 -0.271 0.000 1.045 376 I CB 2.086 40.012 38.000 -0.124 0.000 1.236 376 I HN 0.538 nan 8.210 nan 0.000 0.429 377 L N 4.789 126.134 121.223 0.204 0.000 2.333 377 L HA 0.594 4.934 4.340 0.000 0.000 0.280 377 L C -0.863 176.056 176.870 0.082 0.000 1.004 377 L CA -0.553 54.413 54.840 0.210 0.000 0.820 377 L CB 1.809 44.039 42.059 0.284 0.000 1.247 377 L HN 0.539 nan 8.230 nan 0.000 0.416 378 I N 3.041 123.614 120.570 0.006 0.000 2.378 378 I HA 0.325 4.495 4.170 0.000 0.000 0.291 378 I C 0.282 176.179 176.117 -0.368 0.000 0.992 378 I CA -0.437 60.686 61.300 -0.294 0.000 1.154 378 I CB 2.076 39.711 38.000 -0.608 0.000 1.315 378 I HN 0.537 nan 8.210 nan 0.000 0.448 379 T N 2.326 116.634 114.554 -0.411 0.000 2.934 379 T HA 0.700 5.051 4.350 0.000 0.000 0.283 379 T C -0.650 173.601 174.700 -0.748 0.000 1.005 379 T CA -0.515 61.321 62.100 -0.441 0.000 1.041 379 T CB 1.337 70.089 68.868 -0.194 0.000 1.042 379 T HN 0.191 nan 8.240 nan 0.000 0.505 380 F N -0.608 119.189 119.950 -0.255 0.000 2.565 380 F HA 0.617 5.144 4.527 0.000 0.000 0.313 380 F C 1.361 177.075 175.800 -0.143 0.000 1.091 380 F CA -1.280 56.629 58.000 -0.151 0.000 0.915 380 F CB 1.798 40.713 39.000 -0.142 0.000 1.208 380 F HN 0.777 nan 8.300 nan 0.000 0.453 381 G N 0.493 109.344 108.800 0.084 0.000 2.559 381 G HA2 0.233 4.193 3.960 0.000 0.000 0.216 381 G HA3 0.233 4.193 3.960 0.000 0.000 0.216 381 G C -0.004 174.915 174.900 0.031 0.000 1.126 381 G CA 0.929 46.046 45.100 0.028 0.000 0.778 381 G HN 0.719 nan 8.290 nan 0.000 0.543 382 S N -2.253 113.483 115.700 0.060 0.000 2.597 382 S HA 0.444 4.914 4.470 0.000 0.000 0.274 382 S C -2.516 172.074 174.600 -0.017 0.000 1.132 382 S CA -0.637 57.573 58.200 0.016 0.000 0.835 382 S CB 1.849 65.057 63.200 0.014 0.000 1.092 382 S HN -0.119 nan 8.310 nan 0.000 0.457 383 P HA -0.089 nan 4.420 nan 0.000 0.220 383 P C 1.551 178.793 177.300 -0.098 0.000 1.148 383 P CA 1.786 64.827 63.100 -0.098 0.000 0.803 383 P CB -0.219 31.443 31.700 -0.063 0.000 0.782 384 S N -0.134 115.539 115.700 -0.045 0.000 2.371 384 S HA -0.183 4.288 4.470 0.000 0.000 0.224 384 S C 2.343 176.934 174.600 -0.014 0.000 1.029 384 S CA 0.634 58.820 58.200 -0.024 0.000 0.978 384 S CB -1.298 61.901 63.200 -0.001 0.000 0.833 384 S HN 0.140 nan 8.310 nan 0.000 0.466 385 Q N 1.462 121.266 119.800 0.007 0.000 2.135 385 Q HA -0.162 4.179 4.340 0.000 0.000 0.204 385 Q C 2.465 178.495 176.000 0.049 0.000 0.981 385 Q CA 1.294 57.139 55.803 0.071 0.000 0.856 385 Q CB -0.166 28.658 28.738 0.143 0.000 0.902 385 Q HN 0.673 nan 8.270 nan 0.000 0.425 386 R N -0.326 120.035 120.500 -0.231 0.000 2.070 386 R HA -0.171 4.169 4.340 0.000 0.000 0.233 386 R C 2.366 178.528 176.300 -0.230 0.000 1.137 386 R CA 1.660 57.312 56.100 -0.747 0.000 0.945 386 R CB -0.053 29.529 30.300 -1.196 0.000 0.845 386 R HN 0.307 nan 8.270 nan 0.000 0.430 387 Q N 0.672 120.390 119.800 -0.137 0.000 2.112 387 Q HA -0.229 4.112 4.340 0.000 0.000 0.206 387 Q C 1.699 177.741 176.000 0.070 0.000 0.987 387 Q CA 2.107 57.893 55.803 -0.029 0.000 0.858 387 Q CB -0.462 28.263 28.738 -0.022 0.000 0.905 387 Q HN 0.494 nan 8.270 nan 0.000 0.420 388 D N -0.575 119.881 120.400 0.093 0.000 2.178 388 D HA -0.151 4.489 4.640 0.000 0.000 0.202 388 D C 1.634 178.064 176.300 0.215 0.000 0.974 388 D CA 0.568 54.662 54.000 0.158 0.000 0.841 388 D CB -0.171 40.659 40.800 0.050 0.000 0.953 388 D HN 0.182 nan 8.370 nan 0.000 0.478 389 F N 0.412 120.404 119.950 0.070 0.000 2.098 389 F HA -0.013 4.515 4.527 0.000 0.000 0.294 389 F C 1.935 177.798 175.800 0.106 0.000 1.107 389 F CA 0.899 58.977 58.000 0.130 0.000 1.234 389 F CB -0.632 38.546 39.000 0.296 0.000 1.002 389 F HN 0.072 nan 8.300 nan 0.000 0.472 390 L N 1.089 122.530 121.223 0.363 0.000 2.042 390 L HA -0.205 4.135 4.340 0.000 0.000 0.210 390 L C 2.166 179.076 176.870 0.067 0.000 1.076 390 L CA 1.976 56.947 54.840 0.217 0.000 0.749 390 L CB -0.915 41.219 42.059 0.125 0.000 0.893 390 L HN 0.106 nan 8.230 nan 0.000 0.432 391 K N -1.575 118.870 120.400 0.075 0.000 2.007 391 K HA -0.129 4.191 4.320 0.000 0.000 0.206 391 K C 2.080 178.633 176.600 -0.077 0.000 1.047 391 K CA 1.731 58.021 56.287 0.005 0.000 0.937 391 K CB -0.294 32.224 32.500 0.029 0.000 0.718 391 K HN 0.447 nan 8.250 nan 0.000 0.438 392 H N 0.003 119.037 119.070 -0.060 0.000 2.384 392 H HA 0.047 4.603 4.556 0.000 0.000 0.300 392 H C 0.274 175.516 175.328 -0.144 0.000 1.057 392 H CA 0.238 56.253 56.048 -0.056 0.000 1.370 392 H CB -0.003 29.764 29.762 0.009 0.000 1.417 392 H HN -0.158 nan 8.280 nan 0.000 0.527 393 V N 4.920 124.674 119.914 -0.266 0.000 2.585 393 V HA 0.051 4.171 4.120 0.000 0.000 0.296 393 V C -1.730 174.212 176.094 -0.252 0.000 1.035 393 V CA -1.205 60.764 62.300 -0.551 0.000 1.084 393 V CB 0.618 31.770 31.823 -1.117 0.000 0.953 393 V HN 0.269 nan 8.190 nan 0.000 0.483 394 P HA 0.323 nan 4.420 nan 0.000 0.279 394 P C -1.036 176.301 177.300 0.062 0.000 1.239 394 P CA -0.549 62.532 63.100 -0.032 0.000 0.789 394 P CB 1.595 33.291 31.700 -0.006 0.000 0.933 395 L N 5.649 126.907 121.223 0.057 0.000 2.319 395 L HA 0.509 4.849 4.340 0.000 0.000 0.281 395 L C -2.455 174.432 176.870 0.028 0.000 1.005 395 L CA -2.295 52.582 54.840 0.062 0.000 0.828 395 L CB 0.884 42.943 42.059 0.001 0.000 1.227 395 L HN 0.229 nan 8.230 nan 0.000 0.415 396 P HA 0.212 nan 4.420 nan 0.000 0.268 396 P C -2.544 174.752 177.300 -0.006 0.000 1.208 396 P CA -0.670 62.446 63.100 0.027 0.000 0.777 396 P CB -0.232 31.496 31.700 0.047 0.000 0.875 397 P HA 0.071 nan 4.420 nan 0.000 0.268 397 P C 1.045 178.335 177.300 -0.018 0.000 1.208 397 P CA 1.049 64.143 63.100 -0.009 0.000 0.777 397 P CB 0.208 31.907 31.700 -0.002 0.000 0.875 398 G N 0.503 109.290 108.800 -0.022 0.000 2.347 398 G HA2 -0.295 3.665 3.960 0.000 0.000 0.247 398 G HA3 -0.295 3.665 3.960 0.000 0.000 0.247 398 G C 0.284 175.156 174.900 -0.046 0.000 1.037 398 G CA 0.202 45.286 45.100 -0.027 0.000 0.622 398 G HN 0.466 nan 8.290 nan 0.000 0.521 399 M N 0.406 119.967 119.600 -0.066 0.000 2.267 399 M HA 0.427 4.907 4.480 0.000 0.000 0.303 399 M C 0.435 176.674 176.300 -0.102 0.000 1.164 399 M CA -0.291 54.942 55.300 -0.110 0.000 1.060 399 M CB 1.186 33.679 32.600 -0.179 0.000 1.455 399 M HN 0.356 nan 8.290 nan 0.000 0.483 400 N N 0.487 119.114 118.700 -0.121 0.000 2.357 400 N HA 0.668 5.409 4.740 0.000 0.000 0.284 400 N C -2.125 173.331 175.510 -0.090 0.000 1.236 400 N CA -0.602 52.398 53.050 -0.083 0.000 0.774 400 N CB 2.567 41.023 38.487 -0.051 0.000 1.534 400 N HN 0.686 nan 8.380 nan 0.000 0.478 401 I N 1.304 121.851 120.570 -0.038 0.000 2.534 401 I HA 0.387 4.557 4.170 0.000 0.000 0.288 401 I C -1.302 174.833 176.117 0.029 0.000 1.077 401 I CA -0.240 61.064 61.300 0.007 0.000 1.051 401 I CB 1.822 39.855 38.000 0.056 0.000 1.234 401 I HN 0.413 nan 8.210 nan 0.000 0.425 402 S N 4.243 119.984 115.700 0.069 0.000 2.536 402 S HA 0.794 5.264 4.470 0.000 0.000 0.298 402 S C -0.227 174.391 174.600 0.029 0.000 1.083 402 S CA -0.641 57.568 58.200 0.014 0.000 0.995 402 S CB 1.889 65.131 63.200 0.071 0.000 1.058 402 S HN 0.808 nan 8.310 nan 0.000 0.488 403 G N 0.861 109.562 108.800 -0.164 0.000 2.388 403 G HA2 0.735 4.695 3.960 0.000 0.000 0.330 403 G HA3 0.735 4.695 3.960 0.000 0.000 0.330 403 G C -1.475 173.230 174.900 -0.325 0.000 1.142 403 G CA -0.379 44.665 45.100 -0.093 0.000 0.908 403 G HN 0.436 nan 8.290 nan 0.000 0.473 404 F N -0.312 119.727 119.950 0.149 0.000 2.588 404 F HA 0.555 5.082 4.527 0.000 0.000 0.310 404 F C 0.193 176.137 175.800 0.240 0.000 1.082 404 F CA -0.598 57.496 58.000 0.158 0.000 0.929 404 F CB 3.117 42.196 39.000 0.131 0.000 1.254 404 F HN 0.331 nan 8.300 nan 0.000 0.455 405 T N 2.242 117.011 114.554 0.358 0.000 2.840 405 T HA 0.787 5.137 4.350 0.000 0.000 0.287 405 T C -0.878 173.986 174.700 0.273 0.000 0.991 405 T CA -0.632 61.642 62.100 0.290 0.000 0.964 405 T CB 1.365 70.320 68.868 0.144 0.000 0.954 405 T HN 0.727 nan 8.240 nan 0.000 0.438 406 A N 2.622 125.632 122.820 0.317 0.000 2.401 406 A HA 0.896 5.216 4.320 0.000 0.000 0.310 406 A C -0.109 177.564 177.584 0.148 0.000 1.075 406 A CA -0.881 51.266 52.037 0.183 0.000 0.746 406 A CB 1.316 20.357 19.000 0.069 0.000 1.277 406 A HN 0.843 nan 8.150 nan 0.000 0.425 407 S N 1.106 116.850 115.700 0.073 0.000 2.513 407 S HA 0.621 5.091 4.470 0.000 0.000 0.299 407 S C -0.665 173.938 174.600 0.005 0.000 1.087 407 S CA -0.658 57.572 58.200 0.051 0.000 1.012 407 S CB 1.286 64.513 63.200 0.045 0.000 1.044 407 S HN 1.228 nan 8.310 nan 0.000 0.485 408 L N 2.510 123.731 121.223 -0.003 0.000 2.410 408 L HA 0.370 4.710 4.340 0.000 0.000 0.273 408 L C 0.268 177.112 176.870 -0.043 0.000 1.144 408 L CA 0.621 55.428 54.840 -0.055 0.000 0.863 408 L CB 0.068 42.104 42.059 -0.038 0.000 1.140 408 L HN 0.781 nan 8.230 nan 0.000 0.463 409 D N 4.482 124.823 120.400 -0.100 0.000 2.269 409 D HA 0.114 4.754 4.640 0.000 0.000 0.220 409 D C -0.006 176.378 176.300 0.139 0.000 0.962 409 D CA 1.366 55.381 54.000 0.025 0.000 0.884 409 D CB 0.159 41.007 40.800 0.079 0.000 1.023 409 D HN 0.467 nan 8.370 nan 0.000 0.484 410 F N 0.000 119.949 119.950 -0.002 0.000 2.286 410 F HA 0.000 4.527 4.527 0.000 0.000 0.279 410 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 410 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574