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 1d1i_1_D DATA FIRST_RESID 401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 401 T HA 0.000 nan 4.350 nan 0.000 0.000 401 T C 0.000 174.686 174.700 -0.024 0.000 0.000 401 T CA 0.000 62.090 62.100 -0.017 0.000 0.000 401 T CB 0.000 68.858 68.868 -0.016 0.000 0.000 402 P HA 0.365 nan 4.420 nan 0.000 0.274 402 P C -0.792 176.481 177.300 -0.047 0.000 1.231 402 P CA -0.323 62.758 63.100 -0.031 0.000 0.790 402 P CB 0.554 32.239 31.700 -0.025 0.000 0.951 403 D N 0.627 120.996 120.400 -0.051 0.000 2.455 403 D HA -0.007 4.617 4.640 -0.026 0.000 0.241 403 D C 0.978 177.234 176.300 -0.074 0.000 1.138 403 D CA -0.064 53.894 54.000 -0.070 0.000 0.877 403 D CB 0.510 41.271 40.800 -0.064 0.000 1.187 403 D HN 0.364 nan 8.370 nan 0.000 0.451 404 c N 2.707 121.246 118.600 -0.101 0.000 2.393 404 c HA 0.355 4.910 4.570 -0.026 0.000 0.332 404 c C 0.085 174.111 174.090 -0.107 0.000 1.423 404 c CA 0.382 56.651 56.329 -0.100 0.000 2.097 404 c CB -0.044 42.392 42.510 -0.124 0.000 2.274 404 c HN 0.517 nan 8.230 nan 0.000 0.570 405 V N -0.506 119.324 119.914 -0.140 0.000 3.012 405 V HA 0.681 4.785 4.120 -0.026 0.000 0.307 405 V C -0.885 175.123 176.094 -0.143 0.000 1.166 405 V CA -0.152 62.070 62.300 -0.130 0.000 0.974 405 V CB 1.140 32.876 31.823 -0.145 0.000 1.040 405 V HN 0.264 nan 8.190 nan 0.000 0.428 406 T N 1.788 116.275 114.554 -0.113 0.000 2.886 406 T HA 0.962 5.296 4.350 -0.026 0.000 0.292 406 T C 0.102 174.748 174.700 -0.090 0.000 1.012 406 T CA 0.146 62.181 62.100 -0.108 0.000 0.982 406 T CB 1.440 70.258 68.868 -0.083 0.000 1.018 406 T HN 1.807 nan 8.240 nan 0.000 0.451 407 G N 1.840 110.587 108.800 -0.089 0.000 2.324 407 G HA2 0.354 4.298 3.960 -0.026 0.000 0.293 407 G HA3 0.354 4.298 3.960 -0.026 0.000 0.293 407 G C -1.830 173.035 174.900 -0.060 0.000 1.297 407 G CA -0.996 44.064 45.100 -0.066 0.000 0.853 407 G HN 0.621 nan 8.290 nan 0.000 0.535 408 K N -0.222 120.155 120.400 -0.039 0.000 2.237 408 K HA 0.477 4.781 4.320 -0.026 0.000 0.270 408 K C 0.146 176.723 176.600 -0.038 0.000 1.015 408 K CA -0.490 55.783 56.287 -0.022 0.000 0.949 408 K CB 1.899 34.396 32.500 -0.004 0.000 0.976 408 K HN 0.241 nan 8.250 nan 0.000 0.472 409 V N 4.316 124.218 119.914 -0.020 0.000 2.446 409 V HA -0.057 4.047 4.120 -0.026 0.000 0.276 409 V C 1.312 177.387 176.094 -0.031 0.000 1.030 409 V CA 0.429 62.707 62.300 -0.036 0.000 1.033 409 V CB 0.549 32.385 31.823 0.022 0.000 0.993 409 V HN 0.755 nan 8.190 nan 0.000 0.477 410 E N 4.304 124.448 120.200 -0.094 0.000 2.076 410 E HA 0.024 4.358 4.350 -0.026 0.000 0.190 410 E C 0.012 176.654 176.600 0.070 0.000 0.979 410 E CA 1.137 57.516 56.400 -0.034 0.000 0.807 410 E CB 0.230 29.885 29.700 -0.075 0.000 0.761 410 E HN 0.870 nan 8.360 nan 0.000 0.454 411 Y N -2.026 118.277 120.300 0.006 0.000 2.677 411 Y HA 0.516 5.049 4.550 -0.029 0.000 0.334 411 Y C -0.619 175.268 175.900 -0.022 0.000 1.196 411 Y CA -1.260 56.841 58.100 0.001 0.000 1.059 411 Y CB 0.817 39.272 38.460 -0.009 0.000 1.315 411 Y HN -0.173 nan 8.280 nan 0.000 0.455 412 T N -0.501 114.160 114.554 0.179 0.000 2.916 412 T HA 0.725 5.059 4.350 -0.026 0.000 0.292 412 T C -1.378 173.280 174.700 -0.071 0.000 1.064 412 T CA -1.037 61.026 62.100 -0.061 0.000 1.011 412 T CB 2.443 71.257 68.868 -0.090 0.000 1.152 412 T HN 0.929 nan 8.240 nan 0.000 0.510 413 K N 0.638 120.811 120.400 -0.379 0.000 2.535 413 K HA 0.413 4.717 4.320 -0.026 0.000 0.251 413 K C -2.080 174.348 176.600 -0.288 0.000 0.942 413 K CA -0.860 55.319 56.287 -0.180 0.000 0.798 413 K CB 2.136 34.624 32.500 -0.020 0.000 1.267 413 K HN 0.744 nan 8.250 nan 0.000 0.434 414 Y N 3.607 123.856 120.300 -0.085 0.000 2.313 414 Y HA 0.353 4.884 4.550 -0.032 0.000 0.332 414 Y C -0.442 175.490 175.900 0.053 0.000 1.071 414 Y CA 0.022 58.185 58.100 0.104 0.000 1.169 414 Y CB 0.897 39.483 38.460 0.210 0.000 1.192 414 Y HN 0.613 nan 8.280 nan 0.000 0.487 415 N N 3.446 122.059 118.700 -0.146 0.000 2.459 415 N HA 0.072 4.796 4.740 -0.026 0.000 0.288 415 N C 0.140 175.658 175.510 0.013 0.000 1.186 415 N CA -0.421 52.599 53.050 -0.049 0.000 0.917 415 N CB 1.357 39.775 38.487 -0.116 0.000 1.219 415 N HN 0.806 nan 8.380 nan 0.000 0.525 416 D N -0.350 120.071 120.400 0.035 0.000 2.263 416 D HA -0.146 4.478 4.640 -0.026 0.000 0.208 416 D C 0.342 176.666 176.300 0.040 0.000 0.971 416 D CA 1.030 55.069 54.000 0.065 0.000 0.867 416 D CB 0.139 40.959 40.800 0.033 0.000 0.929 416 D HN 0.553 nan 8.370 nan 0.000 0.492 417 D N -1.098 119.289 120.400 -0.022 0.000 2.336 417 D HA -0.017 4.607 4.640 -0.026 0.000 0.228 417 D C -0.032 176.243 176.300 -0.042 0.000 1.120 417 D CA 0.043 54.026 54.000 -0.029 0.000 0.839 417 D CB -0.171 40.592 40.800 -0.062 0.000 0.932 417 D HN 0.100 nan 8.370 nan 0.000 0.509 418 D N -0.163 120.190 120.400 -0.079 0.000 3.079 418 D HA -0.164 4.460 4.640 -0.026 0.000 0.214 418 D C 0.231 176.374 176.300 -0.261 0.000 1.145 418 D CA 1.425 55.314 54.000 -0.185 0.000 0.958 418 D CB -1.974 38.844 40.800 0.030 0.000 1.117 418 D HN 0.581 nan 8.370 nan 0.000 0.416 419 T N -2.251 112.190 114.554 -0.190 0.000 2.788 419 T HA 0.551 4.885 4.350 -0.026 0.000 0.280 419 T C -0.092 174.569 174.700 -0.065 0.000 0.984 419 T CA -0.677 61.385 62.100 -0.063 0.000 0.972 419 T CB 1.746 70.633 68.868 0.031 0.000 1.039 419 T HN 0.062 nan 8.240 nan 0.000 0.530 420 F N 0.237 120.134 119.950 -0.089 0.000 2.539 420 F HA 0.506 5.029 4.527 -0.006 0.000 0.318 420 F C -0.315 175.546 175.800 0.103 0.000 1.135 420 F CA -0.507 57.467 58.000 -0.044 0.000 0.915 420 F CB 2.061 41.048 39.000 -0.021 0.000 1.176 420 F HN 0.732 nan 8.300 nan 0.000 0.440 421 T N 5.358 119.798 114.554 -0.190 0.000 2.867 421 T HA 0.610 4.944 4.350 -0.026 0.000 0.282 421 T C -1.168 173.456 174.700 -0.126 0.000 1.000 421 T CA -0.475 61.613 62.100 -0.019 0.000 1.042 421 T CB 1.662 70.544 68.868 0.023 0.000 0.973 421 T HN 0.480 nan 8.240 nan 0.000 0.465 422 V N 2.630 122.556 119.914 0.020 0.000 2.823 422 V HA 0.793 4.897 4.120 -0.026 0.000 0.312 422 V C -1.259 174.693 176.094 -0.237 0.000 1.072 422 V CA -0.992 61.254 62.300 -0.091 0.000 0.937 422 V CB 2.167 34.019 31.823 0.048 0.000 1.013 422 V HN 0.777 nan 8.190 nan 0.000 0.430 423 K N 4.363 124.474 120.400 -0.481 0.000 2.339 423 K HA 0.750 5.054 4.320 -0.026 0.000 0.264 423 K C -1.798 174.596 176.600 -0.344 0.000 0.986 423 K CA -0.318 55.647 56.287 -0.537 0.000 0.866 423 K CB 1.606 33.421 32.500 -1.141 0.000 1.103 423 K HN 0.531 nan 8.250 nan 0.000 0.441 424 V N 4.517 124.288 119.914 -0.238 0.000 2.638 424 V HA 0.683 4.787 4.120 -0.026 0.000 0.306 424 V C 0.765 176.774 176.094 -0.141 0.000 1.052 424 V CA 0.092 62.283 62.300 -0.181 0.000 0.885 424 V CB 0.944 32.648 31.823 -0.199 0.000 0.999 424 V HN 1.049 nan 8.190 nan 0.000 0.424 425 G N 4.841 113.579 108.800 -0.104 0.000 2.565 425 G HA2 -0.281 3.663 3.960 -0.026 0.000 0.295 425 G HA3 -0.281 3.663 3.960 -0.026 0.000 0.295 425 G C 0.341 175.204 174.900 -0.061 0.000 1.165 425 G CA 0.692 45.747 45.100 -0.075 0.000 0.977 425 G HN 1.080 nan 8.290 nan 0.000 0.546 426 D N 0.884 121.254 120.400 -0.051 0.000 2.424 426 D HA 0.282 4.906 4.640 -0.026 0.000 0.220 426 D C 0.400 176.683 176.300 -0.028 0.000 1.150 426 D CA 0.271 54.254 54.000 -0.029 0.000 0.831 426 D CB 0.275 41.066 40.800 -0.015 0.000 0.981 426 D HN 0.449 nan 8.370 nan 0.000 0.500 427 K N 0.554 120.920 120.400 -0.057 0.000 2.371 427 K HA 0.366 4.670 4.320 -0.026 0.000 0.251 427 K C -0.694 175.863 176.600 -0.071 0.000 0.934 427 K CA -0.527 55.732 56.287 -0.047 0.000 0.798 427 K CB 2.751 35.212 32.500 -0.064 0.000 1.204 427 K HN 0.037 nan 8.250 nan 0.000 0.427 428 E N 2.829 123.018 120.200 -0.019 0.000 2.134 428 E HA 0.326 4.660 4.350 -0.026 0.000 0.278 428 E C -0.997 175.634 176.600 0.050 0.000 0.959 428 E CA -0.678 55.719 56.400 -0.006 0.000 0.783 428 E CB 0.785 30.525 29.700 0.068 0.000 1.095 428 E HN 0.149 nan 8.360 nan 0.000 0.399 429 L N 4.086 125.355 121.223 0.077 0.000 2.350 429 L HA 0.568 4.892 4.340 -0.026 0.000 0.260 429 L C -0.583 176.512 176.870 0.374 0.000 1.015 429 L CA -0.873 54.078 54.840 0.184 0.000 0.821 429 L CB 1.249 43.349 42.059 0.069 0.000 1.370 429 L HN 0.512 nan 8.230 nan 0.000 0.416 430 F N -1.262 118.827 119.950 0.232 0.000 2.593 430 F HA 0.858 5.368 4.527 -0.029 0.000 0.320 430 F C -0.330 175.306 175.800 -0.274 0.000 1.060 430 F CA -0.677 57.369 58.000 0.076 0.000 0.940 430 F CB 2.064 41.062 39.000 -0.004 0.000 1.268 430 F HN 0.403 nan 8.300 nan 0.000 0.475 431 T N 0.880 115.198 114.554 -0.392 0.000 2.900 431 T HA 0.301 4.635 4.350 -0.026 0.000 0.295 431 T C -0.158 174.464 174.700 -0.131 0.000 1.044 431 T CA -0.627 61.054 62.100 -0.697 0.000 0.995 431 T CB 1.051 69.249 68.868 -1.118 0.000 1.072 431 T HN 0.885 nan 8.240 nan 0.000 0.473 432 N N 2.609 121.238 118.700 -0.120 0.000 2.270 432 N HA 0.065 4.789 4.740 -0.026 0.000 0.198 432 N C -0.170 175.308 175.510 -0.054 0.000 1.117 432 N CA -0.328 52.722 53.050 0.001 0.000 0.845 432 N CB 0.158 38.679 38.487 0.057 0.000 0.980 432 N HN 0.260 nan 8.380 nan 0.000 0.486 433 R N 0.947 121.381 120.500 -0.110 0.000 2.205 433 R HA 0.357 4.682 4.340 -0.026 0.000 0.342 433 R C 0.802 177.064 176.300 -0.062 0.000 1.058 433 R CA -0.100 55.953 56.100 -0.078 0.000 0.904 433 R CB 0.504 30.750 30.300 -0.090 0.000 1.089 433 R HN 0.213 nan 8.270 nan 0.000 0.471 434 A N 3.474 126.269 122.820 -0.041 0.000 1.978 434 A HA -0.230 4.075 4.320 -0.026 0.000 0.220 434 A C 1.532 179.080 177.584 -0.059 0.000 1.170 434 A CA 1.348 53.361 52.037 -0.041 0.000 0.636 434 A CB -0.172 18.822 19.000 -0.010 0.000 0.810 434 A HN 0.562 nan 8.150 nan 0.000 0.448 435 N N -0.037 118.638 118.700 -0.041 0.000 2.289 435 N HA -0.075 4.649 4.740 -0.026 0.000 0.184 435 N C 1.369 176.854 175.510 -0.042 0.000 1.016 435 N CA 0.965 53.993 53.050 -0.037 0.000 0.872 435 N CB -0.442 38.035 38.487 -0.017 0.000 0.973 435 N HN 0.543 nan 8.380 nan 0.000 0.433 436 L N 0.759 121.960 121.223 -0.036 0.000 2.478 436 L HA -0.045 4.279 4.340 -0.026 0.000 0.223 436 L C 2.114 178.917 176.870 -0.112 0.000 1.140 436 L CA 0.415 55.260 54.840 0.009 0.000 0.842 436 L CB -0.140 41.965 42.059 0.078 0.000 0.953 436 L HN 0.164 nan 8.230 nan 0.000 0.452 437 Q N -0.236 119.376 119.800 -0.313 0.000 2.020 437 Q HA -0.198 4.126 4.340 -0.026 0.000 0.202 437 Q C 2.437 178.172 176.000 -0.441 0.000 0.982 437 Q CA 2.097 57.445 55.803 -0.758 0.000 0.838 437 Q CB -0.186 28.141 28.738 -0.685 0.000 0.899 437 Q HN 0.585 nan 8.270 nan 0.000 0.423 438 S N 0.708 116.282 115.700 -0.210 0.000 2.406 438 S HA -0.056 4.398 4.470 -0.026 0.000 0.228 438 S C 2.006 176.563 174.600 -0.072 0.000 1.020 438 S CA 0.628 58.763 58.200 -0.108 0.000 0.965 438 S CB -0.450 62.705 63.200 -0.076 0.000 0.798 438 S HN 0.239 nan 8.310 nan 0.000 0.488 439 L N 0.569 121.746 121.223 -0.077 0.000 2.046 439 L HA -0.016 4.309 4.340 -0.026 0.000 0.208 439 L C 2.603 179.505 176.870 0.053 0.000 1.077 439 L CA 1.191 55.966 54.840 -0.109 0.000 0.747 439 L CB -0.706 41.265 42.059 -0.147 0.000 0.896 439 L HN 0.294 nan 8.230 nan 0.000 0.432 440 L N -0.762 120.578 121.223 0.194 0.000 2.109 440 L HA -0.195 4.129 4.340 -0.026 0.000 0.207 440 L C 2.499 179.530 176.870 0.268 0.000 1.086 440 L CA 0.569 55.610 54.840 0.336 0.000 0.760 440 L CB -0.318 41.997 42.059 0.426 0.000 0.910 440 L HN 0.208 nan 8.230 nan 0.000 0.437 441 L N -0.847 120.499 121.223 0.205 0.000 2.093 441 L HA -0.157 4.167 4.340 -0.026 0.000 0.208 441 L C 2.579 179.524 176.870 0.124 0.000 1.085 441 L CA 1.615 56.577 54.840 0.204 0.000 0.755 441 L CB -0.400 41.766 42.059 0.179 0.000 0.904 441 L HN 0.091 nan 8.230 nan 0.000 0.435 442 S N -0.217 115.524 115.700 0.068 0.000 2.370 442 S HA -0.191 4.263 4.470 -0.026 0.000 0.226 442 S C 2.108 176.744 174.600 0.059 0.000 1.033 442 S CA 1.171 59.391 58.200 0.033 0.000 1.011 442 S CB -0.633 62.548 63.200 -0.031 0.000 0.852 442 S HN 0.658 nan 8.310 nan 0.000 0.457 443 A N 1.163 124.048 122.820 0.109 0.000 1.933 443 A HA -0.206 4.098 4.320 -0.026 0.000 0.218 443 A C 2.111 179.772 177.584 0.127 0.000 1.175 443 A CA 1.777 53.911 52.037 0.162 0.000 0.628 443 A CB -0.695 18.509 19.000 0.340 0.000 0.814 443 A HN 0.579 nan 8.150 nan 0.000 0.444 444 Q N -0.397 119.483 119.800 0.133 0.000 2.050 444 Q HA -0.142 4.182 4.340 -0.026 0.000 0.202 444 Q C 1.970 178.020 176.000 0.084 0.000 0.980 444 Q CA 1.776 57.643 55.803 0.107 0.000 0.840 444 Q CB -0.235 28.583 28.738 0.133 0.000 0.898 444 Q HN 0.699 nan 8.270 nan 0.000 0.424 445 I N 0.571 121.190 120.570 0.080 0.000 2.226 445 I HA -0.223 3.931 4.170 -0.026 0.000 0.245 445 I C 2.190 178.335 176.117 0.047 0.000 1.100 445 I CA 1.657 62.993 61.300 0.060 0.000 1.374 445 I CB -0.213 37.819 38.000 0.053 0.000 1.057 445 I HN 0.395 nan 8.210 nan 0.000 0.413 446 T N -2.248 112.334 114.554 0.047 0.000 3.107 446 T HA 0.272 4.606 4.350 -0.026 0.000 0.249 446 T C 1.403 176.127 174.700 0.040 0.000 1.096 446 T CA 0.350 62.473 62.100 0.037 0.000 1.012 446 T CB 0.353 69.238 68.868 0.029 0.000 0.977 446 T HN 0.518 nan 8.240 nan 0.000 0.527 447 G N 1.763 110.592 108.800 0.048 0.000 2.160 447 G HA2 -0.241 3.703 3.960 -0.026 0.000 0.244 447 G HA3 -0.241 3.703 3.960 -0.026 0.000 0.244 447 G C -0.022 174.904 174.900 0.043 0.000 1.022 447 G CA 0.089 45.213 45.100 0.041 0.000 0.741 447 G HN 0.578 nan 8.290 nan 0.000 0.508 448 M N 0.704 120.342 119.600 0.063 0.000 2.240 448 M HA 0.297 4.761 4.480 -0.026 0.000 0.333 448 M C 0.844 177.176 176.300 0.054 0.000 1.110 448 M CA 0.438 55.783 55.300 0.074 0.000 1.173 448 M CB 0.512 33.192 32.600 0.132 0.000 1.458 448 M HN 0.118 nan 8.290 nan 0.000 0.458 449 T N 2.653 117.228 114.554 0.034 0.000 2.817 449 T HA 0.453 4.787 4.350 -0.026 0.000 0.293 449 T C -0.263 174.423 174.700 -0.023 0.000 0.964 449 T CA -0.744 61.355 62.100 -0.002 0.000 1.085 449 T CB 0.415 69.277 68.868 -0.010 0.000 0.921 449 T HN 0.536 nan 8.240 nan 0.000 0.502 450 V N 1.232 121.098 119.914 -0.080 0.000 2.815 450 V HA 0.870 4.974 4.120 -0.026 0.000 0.314 450 V C -0.248 175.726 176.094 -0.200 0.000 1.064 450 V CA -0.753 61.437 62.300 -0.183 0.000 0.952 450 V CB 2.154 33.818 31.823 -0.266 0.000 1.020 450 V HN 0.760 nan 8.190 nan 0.000 0.439 451 T N 4.544 118.951 114.554 -0.245 0.000 2.809 451 T HA 0.657 4.991 4.350 -0.026 0.000 0.284 451 T C -0.387 174.145 174.700 -0.279 0.000 0.992 451 T CA -0.080 61.891 62.100 -0.214 0.000 0.957 451 T CB 0.968 69.746 68.868 -0.150 0.000 0.942 451 T HN 0.648 nan 8.240 nan 0.000 0.439 452 I N 3.250 123.634 120.570 -0.309 0.000 2.392 452 I HA 0.412 4.566 4.170 -0.026 0.000 0.295 452 I C 0.161 176.132 176.117 -0.243 0.000 0.985 452 I CA -0.797 60.270 61.300 -0.388 0.000 1.221 452 I CB 1.440 39.051 38.000 -0.648 0.000 1.366 452 I HN 0.308 nan 8.210 nan 0.000 0.467 453 K N 3.889 124.189 120.400 -0.167 0.000 2.274 453 K HA 0.652 4.956 4.320 -0.026 0.000 0.262 453 K C -0.618 175.947 176.600 -0.059 0.000 0.961 453 K CA -0.500 55.729 56.287 -0.097 0.000 0.833 453 K CB 2.076 34.538 32.500 -0.064 0.000 1.102 453 K HN 0.561 nan 8.250 nan 0.000 0.436 454 T N 0.851 115.369 114.554 -0.060 0.000 2.957 454 T HA 0.178 4.512 4.350 -0.026 0.000 0.336 454 T C -0.374 174.299 174.700 -0.045 0.000 1.462 454 T CA -0.689 61.387 62.100 -0.040 0.000 1.073 454 T CB 1.070 69.914 68.868 -0.040 0.000 1.319 454 T HN 0.657 nan 8.240 nan 0.000 0.485 455 N N 1.376 120.057 118.700 -0.031 0.000 2.446 455 N HA 0.226 4.950 4.740 -0.026 0.000 0.179 455 N C 0.803 176.307 175.510 -0.011 0.000 1.054 455 N CA 0.426 53.468 53.050 -0.014 0.000 0.905 455 N CB 0.236 38.723 38.487 0.000 0.000 0.973 455 N HN 0.606 nan 8.380 nan 0.000 0.448 456 A N 0.547 123.329 122.820 -0.064 0.000 3.215 456 A HA 0.220 4.525 4.320 -0.026 0.000 0.269 456 A C -0.258 177.109 177.584 -0.361 0.000 1.517 456 A CA -0.392 51.550 52.037 -0.158 0.000 1.221 456 A CB -0.435 18.455 19.000 -0.183 0.000 1.160 456 A HN 0.374 nan 8.150 nan 0.000 0.620 457 c N 3.355 121.868 118.600 -0.146 0.000 2.183 457 c HA 0.658 5.213 4.570 -0.026 0.000 0.409 457 c C -0.053 174.023 174.090 -0.024 0.000 1.022 457 c CA -0.237 56.021 56.329 -0.119 0.000 1.367 457 c CB -2.367 40.111 42.510 -0.054 0.000 1.650 457 c HN 0.866 nan 8.230 nan 0.000 0.499 458 H N 0.990 120.067 119.070 0.012 0.000 3.014 458 H HA 0.436 4.977 4.556 -0.025 0.000 0.337 458 H C -0.794 174.557 175.328 0.037 0.000 1.320 458 H CA -0.916 55.144 56.048 0.020 0.000 1.128 458 H CB -0.087 29.691 29.762 0.027 0.000 1.862 458 H HN 0.190 nan 8.280 nan 0.000 0.536 459 N N 0.489 119.315 118.700 0.210 0.000 2.411 459 N HA 0.263 4.987 4.740 -0.026 0.000 0.261 459 N C 1.126 176.781 175.510 0.242 0.000 1.248 459 N CA 2.052 55.198 53.050 0.159 0.000 0.885 459 N CB 0.856 39.413 38.487 0.117 0.000 1.062 459 N HN 1.103 nan 8.380 nan 0.000 0.471 460 G N 1.173 110.094 108.800 0.202 0.000 2.157 460 G HA2 -0.210 3.734 3.960 -0.026 0.000 0.248 460 G HA3 -0.210 3.734 3.960 -0.026 0.000 0.248 460 G C 0.525 175.634 174.900 0.348 0.000 0.979 460 G CA 0.061 45.320 45.100 0.265 0.000 0.650 460 G HN 0.842 nan 8.290 nan 0.000 0.529 461 G N 0.073 108.924 108.800 0.085 0.000 2.503 461 G HA2 0.661 4.605 3.960 -0.026 0.000 0.257 461 G HA3 0.661 4.605 3.960 -0.026 0.000 0.257 461 G C 0.692 175.509 174.900 -0.138 0.000 1.214 461 G CA 0.488 45.482 45.100 -0.177 0.000 0.839 461 G HN 1.167 nan 8.290 nan 0.000 0.559 462 G N -0.686 107.903 108.800 -0.351 0.000 2.476 462 G HA2 0.685 4.629 3.960 -0.026 0.000 0.286 462 G HA3 0.685 4.629 3.960 -0.026 0.000 0.286 462 G C -0.753 173.917 174.900 -0.383 0.000 1.177 462 G CA -0.492 44.039 45.100 -0.948 0.000 0.870 462 G HN 1.034 nan 8.290 nan 0.000 0.528 463 F N -1.540 118.109 119.950 -0.502 0.000 2.686 463 F HA 0.654 5.162 4.527 -0.031 0.000 0.311 463 F C 0.404 176.078 175.800 -0.210 0.000 1.128 463 F CA -0.552 57.283 58.000 -0.275 0.000 0.946 463 F CB 1.688 40.555 39.000 -0.221 0.000 1.336 463 F HN 0.487 nan 8.300 nan 0.000 0.457 464 S N -1.930 113.753 115.700 -0.027 0.000 2.684 464 S HA 0.330 4.784 4.470 -0.026 0.000 0.268 464 S C -0.469 174.204 174.600 0.121 0.000 1.075 464 S CA -0.306 57.854 58.200 -0.066 0.000 1.184 464 S CB -0.153 62.999 63.200 -0.079 0.000 1.129 464 S HN 0.676 nan 8.310 nan 0.000 0.630 465 E N 1.519 121.825 120.200 0.176 0.000 2.166 465 E HA 0.666 5.000 4.350 -0.026 0.000 0.275 465 E C -1.424 175.196 176.600 0.034 0.000 0.941 465 E CA -0.721 55.730 56.400 0.084 0.000 0.784 465 E CB 2.240 31.954 29.700 0.023 0.000 1.115 465 E HN 0.147 nan 8.360 nan 0.000 0.399 466 V N 3.902 123.783 119.914 -0.055 0.000 2.888 466 V HA 0.428 4.533 4.120 -0.026 0.000 0.309 466 V C -0.554 175.329 176.094 -0.351 0.000 1.114 466 V CA -0.764 61.365 62.300 -0.284 0.000 0.940 466 V CB 1.917 33.465 31.823 -0.458 0.000 1.021 466 V HN 0.590 nan 8.190 nan 0.000 0.426 467 I N 3.563 123.900 120.570 -0.388 0.000 2.404 467 I HA 0.528 4.682 4.170 -0.026 0.000 0.293 467 I C -1.191 174.706 176.117 -0.366 0.000 0.992 467 I CA -0.259 60.898 61.300 -0.239 0.000 1.149 467 I CB 1.658 39.588 38.000 -0.116 0.000 1.315 467 I HN 0.440 nan 8.210 nan 0.000 0.446 468 F N 5.587 125.533 119.950 -0.007 0.000 2.411 468 F HA 0.590 5.113 4.527 -0.007 0.000 0.352 468 F C 0.490 176.286 175.800 -0.007 0.000 1.123 468 F CA -0.503 57.494 58.000 -0.006 0.000 1.044 468 F CB 1.054 40.055 39.000 0.003 0.000 1.135 468 F HN 0.319 nan 8.300 nan 0.000 0.461 469 R N 0.000 120.581 120.500 0.135 0.000 2.786 469 R HA 0.000 4.324 4.340 -0.026 0.000 0.208 469 R CA 0.000 56.148 56.100 0.080 0.000 0.921 469 R CB 0.000 30.320 30.300 0.033 0.000 0.687 469 R HN 0.000 nan 8.270 nan 0.000 0.535