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 1cqf_1_D DATA FIRST_RESID 401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 0.000 174.693 174.700 -0.012 0.000 0.000 401 T CA 0.000 62.096 62.100 -0.007 0.000 0.000 401 T CB 0.000 68.865 68.868 -0.006 0.000 0.000 402 P HA 0.331 nan 4.420 nan 0.000 0.271 402 P C -0.734 176.548 177.300 -0.029 0.000 1.216 402 P CA -0.233 62.857 63.100 -0.018 0.000 0.776 402 P CB 0.611 32.303 31.700 -0.013 0.000 0.881 403 D N 0.893 121.273 120.400 -0.035 0.000 2.423 403 D HA 0.004 4.645 4.640 0.002 0.000 0.238 403 D C 0.936 177.203 176.300 -0.056 0.000 1.142 403 D CA -0.129 53.840 54.000 -0.051 0.000 0.884 403 D CB 0.626 41.397 40.800 -0.048 0.000 1.199 403 D HN 0.376 nan 8.370 nan 0.000 0.438 404 c N 1.962 120.514 118.600 -0.080 0.000 2.463 404 c HA 0.386 4.957 4.570 0.002 0.000 0.322 404 c C -0.040 173.994 174.090 -0.093 0.000 1.556 404 c CA 0.391 56.669 56.329 -0.085 0.000 2.225 404 c CB 0.006 42.450 42.510 -0.111 0.000 1.995 404 c HN 0.514 nan 8.230 nan 0.000 0.678 405 V N -0.282 119.557 119.914 -0.125 0.000 3.049 405 V HA 0.745 4.866 4.120 0.002 0.000 0.309 405 V C -0.884 175.133 176.094 -0.129 0.000 1.148 405 V CA -0.105 62.123 62.300 -0.120 0.000 0.990 405 V CB 1.207 32.947 31.823 -0.138 0.000 1.039 405 V HN 0.358 nan 8.190 nan 0.000 0.430 406 T N 1.556 116.048 114.554 -0.102 0.000 2.916 406 T HA 0.951 5.302 4.350 0.002 0.000 0.298 406 T C 0.040 174.693 174.700 -0.080 0.000 1.031 406 T CA 0.141 62.183 62.100 -0.095 0.000 0.993 406 T CB 1.406 70.230 68.868 -0.072 0.000 1.045 406 T HN 1.858 nan 8.240 nan 0.000 0.454 407 G N 1.923 110.676 108.800 -0.078 0.000 2.343 407 G HA2 0.314 4.276 3.960 0.002 0.000 0.289 407 G HA3 0.314 4.276 3.960 0.002 0.000 0.289 407 G C -1.779 173.089 174.900 -0.054 0.000 1.295 407 G CA -1.006 44.059 45.100 -0.058 0.000 0.869 407 G HN 0.647 nan 8.290 nan 0.000 0.522 408 K N -0.639 119.740 120.400 -0.035 0.000 2.107 408 K HA 0.527 4.848 4.320 0.002 0.000 0.251 408 K C -0.014 176.565 176.600 -0.035 0.000 1.012 408 K CA -0.545 55.731 56.287 -0.019 0.000 0.920 408 K CB 1.719 34.219 32.500 -0.000 0.000 1.033 408 K HN 0.240 nan 8.250 nan 0.000 0.478 409 V N 2.659 122.565 119.914 -0.013 0.000 2.405 409 V HA -0.016 4.105 4.120 0.002 0.000 0.264 409 V C 1.486 177.568 176.094 -0.020 0.000 1.048 409 V CA 0.264 62.546 62.300 -0.029 0.000 0.966 409 V CB 0.695 32.534 31.823 0.026 0.000 1.015 409 V HN 0.846 nan 8.190 nan 0.000 0.477 410 E N 4.172 124.327 120.200 -0.075 0.000 2.046 410 E HA -0.034 4.317 4.350 0.002 0.000 0.190 410 E C -0.075 176.583 176.600 0.097 0.000 0.982 410 E CA 1.121 57.513 56.400 -0.013 0.000 0.800 410 E CB 0.350 30.015 29.700 -0.057 0.000 0.756 410 E HN 0.832 nan 8.360 nan 0.000 0.449 411 Y N -2.413 117.887 120.300 -0.001 0.000 2.677 411 Y HA 0.433 4.984 4.550 0.002 0.000 0.334 411 Y C -1.025 174.855 175.900 -0.033 0.000 1.196 411 Y CA -1.021 57.075 58.100 -0.007 0.000 1.059 411 Y CB 0.947 39.398 38.460 -0.016 0.000 1.315 411 Y HN -0.161 nan 8.280 nan 0.000 0.455 412 T N -0.194 114.473 114.554 0.188 0.000 2.916 412 T HA 0.682 5.033 4.350 0.002 0.000 0.292 412 T C -1.419 173.242 174.700 -0.065 0.000 1.055 412 T CA -0.994 61.065 62.100 -0.068 0.000 1.009 412 T CB 2.355 71.165 68.868 -0.096 0.000 1.118 412 T HN 0.919 nan 8.240 nan 0.000 0.497 413 K N 1.205 121.399 120.400 -0.344 0.000 2.513 413 K HA 0.384 4.705 4.320 0.002 0.000 0.251 413 K C -1.999 174.433 176.600 -0.280 0.000 0.939 413 K CA -0.873 55.312 56.287 -0.169 0.000 0.793 413 K CB 2.159 34.647 32.500 -0.019 0.000 1.241 413 K HN 0.769 nan 8.250 nan 0.000 0.431 414 Y N 4.107 124.340 120.300 -0.112 0.000 2.327 414 Y HA 0.292 4.843 4.550 0.002 0.000 0.336 414 Y C -0.364 175.546 175.900 0.017 0.000 1.035 414 Y CA -0.124 58.010 58.100 0.056 0.000 1.165 414 Y CB 0.751 39.297 38.460 0.144 0.000 1.181 414 Y HN 0.584 nan 8.280 nan 0.000 0.494 415 N N 3.854 122.387 118.700 -0.278 0.000 2.489 415 N HA 0.034 4.775 4.740 0.002 0.000 0.284 415 N C 0.354 175.805 175.510 -0.099 0.000 1.158 415 N CA -0.285 52.675 53.050 -0.150 0.000 0.965 415 N CB 1.194 39.575 38.487 -0.176 0.000 1.195 415 N HN 0.815 nan 8.380 nan 0.000 0.506 416 D N -0.223 120.167 120.400 -0.016 0.000 2.263 416 D HA -0.160 4.481 4.640 0.002 0.000 0.208 416 D C 0.369 176.683 176.300 0.023 0.000 0.971 416 D CA 1.093 55.112 54.000 0.032 0.000 0.867 416 D CB 0.119 40.930 40.800 0.018 0.000 0.929 416 D HN 0.562 nan 8.370 nan 0.000 0.492 417 D N -1.170 119.215 120.400 -0.025 0.000 2.358 417 D HA -0.006 4.635 4.640 0.002 0.000 0.224 417 D C -0.058 176.264 176.300 0.037 0.000 1.123 417 D CA 0.035 54.044 54.000 0.014 0.000 0.833 417 D CB -0.123 40.675 40.800 -0.003 0.000 0.946 417 D HN 0.084 nan 8.370 nan 0.000 0.505 418 D N -0.067 120.280 120.400 -0.088 0.000 3.090 418 D HA -0.149 4.492 4.640 0.002 0.000 0.215 418 D C 0.060 176.238 176.300 -0.203 0.000 1.140 418 D CA 1.377 55.236 54.000 -0.234 0.000 0.937 418 D CB -2.087 38.762 40.800 0.082 0.000 1.108 418 D HN 0.569 nan 8.370 nan 0.000 0.420 419 T N -2.313 112.166 114.554 -0.124 0.000 2.847 419 T HA 0.584 4.935 4.350 0.002 0.000 0.279 419 T C -0.109 174.589 174.700 -0.004 0.000 0.984 419 T CA -0.730 61.404 62.100 0.057 0.000 0.988 419 T CB 1.828 70.795 68.868 0.166 0.000 1.040 419 T HN 0.038 nan 8.240 nan 0.000 0.528 420 F N 0.597 120.539 119.950 -0.013 0.000 2.518 420 F HA 0.507 5.035 4.527 0.002 0.000 0.323 420 F C -0.106 175.793 175.800 0.165 0.000 1.129 420 F CA -0.545 57.462 58.000 0.011 0.000 0.920 420 F CB 1.962 40.989 39.000 0.044 0.000 1.160 420 F HN 0.709 nan 8.300 nan 0.000 0.440 421 T N 5.246 119.689 114.554 -0.186 0.000 2.867 421 T HA 0.612 4.963 4.350 0.002 0.000 0.282 421 T C -1.217 173.394 174.700 -0.149 0.000 1.000 421 T CA -0.477 61.610 62.100 -0.021 0.000 1.042 421 T CB 1.613 70.480 68.868 -0.002 0.000 0.973 421 T HN 0.441 nan 8.240 nan 0.000 0.465 422 V N 2.970 122.881 119.914 -0.006 0.000 2.841 422 V HA 0.720 4.841 4.120 0.002 0.000 0.310 422 V C -1.269 174.668 176.094 -0.261 0.000 1.090 422 V CA -0.948 61.281 62.300 -0.119 0.000 0.930 422 V CB 2.206 34.041 31.823 0.019 0.000 1.014 422 V HN 0.752 nan 8.190 nan 0.000 0.425 423 K N 4.822 124.936 120.400 -0.477 0.000 2.389 423 K HA 0.698 5.019 4.320 0.002 0.000 0.261 423 K C -1.697 174.699 176.600 -0.341 0.000 1.014 423 K CA -0.262 55.706 56.287 -0.531 0.000 0.920 423 K CB 1.394 33.234 32.500 -1.099 0.000 1.149 423 K HN 0.454 nan 8.250 nan 0.000 0.444 424 V N 4.614 124.380 119.914 -0.247 0.000 2.487 424 V HA 0.665 4.786 4.120 0.002 0.000 0.298 424 V C 0.930 176.937 176.094 -0.146 0.000 1.028 424 V CA 0.179 62.368 62.300 -0.186 0.000 0.860 424 V CB 0.781 32.481 31.823 -0.205 0.000 0.991 424 V HN 1.025 nan 8.190 nan 0.000 0.427 425 G N 5.071 113.807 108.800 -0.106 0.000 2.574 425 G HA2 -0.281 3.680 3.960 0.002 0.000 0.301 425 G HA3 -0.281 3.680 3.960 0.002 0.000 0.301 425 G C 0.291 175.152 174.900 -0.064 0.000 1.166 425 G CA 0.792 45.846 45.100 -0.076 0.000 0.971 425 G HN 0.665 nan 8.290 nan 0.000 0.542 426 D N 1.317 121.683 120.400 -0.057 0.000 2.433 426 D HA 0.251 4.892 4.640 0.002 0.000 0.211 426 D C 0.675 176.952 176.300 -0.039 0.000 1.114 426 D CA 0.339 54.318 54.000 -0.036 0.000 0.837 426 D CB 0.451 41.239 40.800 -0.019 0.000 0.984 426 D HN 0.262 nan 8.370 nan 0.000 0.505 427 K N 0.913 121.271 120.400 -0.069 0.000 2.164 427 K HA 0.367 4.688 4.320 0.002 0.000 0.258 427 K C -0.213 176.329 176.600 -0.096 0.000 0.951 427 K CA -0.391 55.855 56.287 -0.068 0.000 0.844 427 K CB 2.360 34.807 32.500 -0.088 0.000 1.099 427 K HN -0.040 nan 8.250 nan 0.000 0.435 428 E N 3.673 123.843 120.200 -0.049 0.000 2.114 428 E HA 0.342 4.693 4.350 0.002 0.000 0.266 428 E C -1.065 175.547 176.600 0.020 0.000 0.896 428 E CA -0.387 55.989 56.400 -0.041 0.000 0.750 428 E CB 0.660 30.373 29.700 0.021 0.000 1.121 428 E HN 0.381 nan 8.360 nan 0.000 0.413 429 L N 4.213 125.450 121.223 0.024 0.000 2.301 429 L HA 0.663 5.004 4.340 0.002 0.000 0.264 429 L C -0.556 176.553 176.870 0.398 0.000 1.016 429 L CA -1.247 53.681 54.840 0.148 0.000 0.821 429 L CB 1.364 43.413 42.059 -0.017 0.000 1.346 429 L HN 0.515 nan 8.230 nan 0.000 0.429 430 F N -1.273 118.858 119.950 0.300 0.000 2.603 430 F HA 0.840 5.368 4.527 0.001 0.000 0.317 430 F C -0.616 175.159 175.800 -0.042 0.000 1.066 430 F CA -0.583 57.540 58.000 0.204 0.000 0.941 430 F CB 2.116 41.157 39.000 0.069 0.000 1.291 430 F HN 0.343 nan 8.300 nan 0.000 0.472 431 T N 1.254 115.694 114.554 -0.190 0.000 2.900 431 T HA 0.300 4.652 4.350 0.002 0.000 0.295 431 T C -0.142 174.535 174.700 -0.038 0.000 1.044 431 T CA -0.576 61.196 62.100 -0.547 0.000 0.995 431 T CB 1.081 69.347 68.868 -1.004 0.000 1.072 431 T HN 0.889 nan 8.240 nan 0.000 0.473 432 N N 2.614 121.279 118.700 -0.058 0.000 2.236 432 N HA 0.049 4.790 4.740 0.002 0.000 0.196 432 N C -0.163 175.415 175.510 0.113 0.000 1.114 432 N CA -0.342 52.781 53.050 0.121 0.000 0.859 432 N CB 0.176 38.727 38.487 0.106 0.000 0.982 432 N HN 0.297 nan 8.380 nan 0.000 0.493 433 R N 0.829 121.343 120.500 0.023 0.000 2.242 433 R HA 0.069 4.410 4.340 0.002 0.000 0.334 433 R C 0.233 176.655 176.300 0.203 0.000 1.071 433 R CA -0.494 55.632 56.100 0.044 0.000 0.922 433 R CB -0.241 30.038 30.300 -0.035 0.000 1.023 433 R HN 0.229 nan 8.270 nan 0.000 0.458 434 W N 1.750 123.026 121.300 -0.041 0.000 2.374 434 W HA -0.064 4.596 4.660 -0.000 0.000 0.288 434 W C 1.321 177.804 176.519 -0.060 0.000 1.218 434 W CA 0.188 57.510 57.345 -0.038 0.000 1.245 434 W CB -0.537 28.919 29.460 -0.007 0.000 1.126 434 W HN 0.497 nan 8.180 nan 0.000 0.545 435 N N 0.181 118.985 118.700 0.175 0.000 2.205 435 N HA -0.130 4.611 4.740 0.002 0.000 0.186 435 N C 1.775 177.308 175.510 0.040 0.000 1.015 435 N CA 1.135 54.235 53.050 0.083 0.000 0.862 435 N CB -0.807 37.715 38.487 0.059 0.000 0.986 435 N HN 0.204 nan 8.380 nan 0.000 0.429 436 L N 0.931 122.183 121.223 0.048 0.000 2.395 436 L HA -0.078 4.263 4.340 0.002 0.000 0.218 436 L C 2.196 179.029 176.870 -0.062 0.000 1.130 436 L CA 0.481 55.362 54.840 0.067 0.000 0.826 436 L CB -0.172 41.959 42.059 0.119 0.000 0.941 436 L HN 0.190 nan 8.230 nan 0.000 0.451 437 Q N -0.205 119.432 119.800 -0.272 0.000 2.002 437 Q HA -0.234 4.107 4.340 0.002 0.000 0.204 437 Q C 2.427 178.145 176.000 -0.470 0.000 0.988 437 Q CA 2.251 57.590 55.803 -0.775 0.000 0.843 437 Q CB -0.288 28.023 28.738 -0.712 0.000 0.908 437 Q HN 0.592 nan 8.270 nan 0.000 0.420 438 S N 0.628 116.194 115.700 -0.223 0.000 2.406 438 S HA -0.066 4.405 4.470 0.002 0.000 0.228 438 S C 2.034 176.593 174.600 -0.069 0.000 1.020 438 S CA 0.654 58.783 58.200 -0.117 0.000 0.965 438 S CB -0.498 62.652 63.200 -0.083 0.000 0.798 438 S HN 0.249 nan 8.310 nan 0.000 0.488 439 L N 0.759 121.941 121.223 -0.069 0.000 2.017 439 L HA -0.033 4.308 4.340 0.002 0.000 0.208 439 L C 2.700 179.609 176.870 0.065 0.000 1.073 439 L CA 1.291 56.068 54.840 -0.105 0.000 0.745 439 L CB -0.806 41.156 42.059 -0.162 0.000 0.894 439 L HN 0.290 nan 8.230 nan 0.000 0.432 440 L N -0.559 120.797 121.223 0.221 0.000 2.083 440 L HA -0.226 4.115 4.340 0.002 0.000 0.209 440 L C 2.573 179.613 176.870 0.285 0.000 1.083 440 L CA 0.781 55.838 54.840 0.361 0.000 0.752 440 L CB -0.375 41.961 42.059 0.462 0.000 0.899 440 L HN 0.243 nan 8.230 nan 0.000 0.433 441 L N -0.926 120.425 121.223 0.214 0.000 2.093 441 L HA -0.145 4.196 4.340 0.002 0.000 0.208 441 L C 2.559 179.503 176.870 0.124 0.000 1.085 441 L CA 1.544 56.505 54.840 0.202 0.000 0.755 441 L CB -0.291 41.871 42.059 0.172 0.000 0.904 441 L HN 0.075 nan 8.230 nan 0.000 0.435 442 S N -0.334 115.411 115.700 0.074 0.000 2.368 442 S HA -0.126 4.345 4.470 0.002 0.000 0.224 442 S C 2.105 176.745 174.600 0.067 0.000 1.029 442 S CA 1.047 59.270 58.200 0.038 0.000 0.988 442 S CB -0.531 62.655 63.200 -0.023 0.000 0.838 442 S HN 0.644 nan 8.310 nan 0.000 0.462 443 A N 1.228 124.119 122.820 0.118 0.000 1.933 443 A HA -0.201 4.120 4.320 0.002 0.000 0.218 443 A C 2.102 179.765 177.584 0.132 0.000 1.175 443 A CA 1.742 53.882 52.037 0.171 0.000 0.628 443 A CB -0.657 18.546 19.000 0.338 0.000 0.814 443 A HN 0.577 nan 8.150 nan 0.000 0.444 444 Q N -0.373 119.508 119.800 0.135 0.000 2.046 444 Q HA -0.115 4.226 4.340 0.002 0.000 0.200 444 Q C 1.967 178.018 176.000 0.084 0.000 0.975 444 Q CA 1.637 57.505 55.803 0.109 0.000 0.836 444 Q CB -0.223 28.593 28.738 0.131 0.000 0.896 444 Q HN 0.703 nan 8.270 nan 0.000 0.428 445 I N 0.725 121.343 120.570 0.080 0.000 2.252 445 I HA -0.215 3.956 4.170 0.002 0.000 0.245 445 I C 2.313 178.459 176.117 0.047 0.000 1.102 445 I CA 1.639 62.974 61.300 0.059 0.000 1.385 445 I CB -0.323 37.708 38.000 0.051 0.000 1.064 445 I HN 0.383 nan 8.210 nan 0.000 0.414 446 T N -2.068 112.515 114.554 0.048 0.000 3.100 446 T HA 0.225 4.576 4.350 0.002 0.000 0.253 446 T C 1.484 176.210 174.700 0.042 0.000 1.118 446 T CA 0.421 62.545 62.100 0.039 0.000 1.058 446 T CB 0.248 69.136 68.868 0.034 0.000 0.953 446 T HN 0.533 nan 8.240 nan 0.000 0.515 447 G N 1.746 110.576 108.800 0.050 0.000 2.160 447 G HA2 -0.249 3.712 3.960 0.002 0.000 0.244 447 G HA3 -0.249 3.712 3.960 0.002 0.000 0.244 447 G C 0.009 174.938 174.900 0.048 0.000 1.022 447 G CA 0.190 45.317 45.100 0.045 0.000 0.741 447 G HN 0.586 nan 8.290 nan 0.000 0.508 448 M N 0.398 120.039 119.600 0.068 0.000 2.232 448 M HA 0.299 4.780 4.480 0.002 0.000 0.321 448 M C 0.769 177.104 176.300 0.058 0.000 1.101 448 M CA 0.658 56.006 55.300 0.079 0.000 1.181 448 M CB 0.428 33.111 32.600 0.138 0.000 1.432 448 M HN 0.117 nan 8.290 nan 0.000 0.457 449 T N 2.385 116.964 114.554 0.041 0.000 2.767 449 T HA 0.496 4.847 4.350 0.002 0.000 0.288 449 T C -0.382 174.307 174.700 -0.018 0.000 0.963 449 T CA -0.776 61.326 62.100 0.005 0.000 1.019 449 T CB 0.532 69.398 68.868 -0.003 0.000 0.923 449 T HN 0.526 nan 8.240 nan 0.000 0.468 450 V N 1.440 121.311 119.914 -0.071 0.000 2.815 450 V HA 0.862 4.983 4.120 0.002 0.000 0.314 450 V C -0.222 175.762 176.094 -0.182 0.000 1.064 450 V CA -0.698 61.499 62.300 -0.172 0.000 0.952 450 V CB 2.047 33.718 31.823 -0.253 0.000 1.020 450 V HN 0.747 nan 8.190 nan 0.000 0.439 451 T N 4.941 119.363 114.554 -0.220 0.000 2.815 451 T HA 0.629 4.980 4.350 0.002 0.000 0.289 451 T C -0.345 174.219 174.700 -0.227 0.000 1.000 451 T CA -0.024 61.966 62.100 -0.183 0.000 0.958 451 T CB 0.803 69.596 68.868 -0.126 0.000 0.944 451 T HN 0.640 nan 8.240 nan 0.000 0.442 452 I N 3.694 124.115 120.570 -0.248 0.000 2.315 452 I HA 0.350 4.521 4.170 0.002 0.000 0.291 452 I C 0.233 176.244 176.117 -0.178 0.000 1.006 452 I CA -0.671 60.455 61.300 -0.290 0.000 1.265 452 I CB 1.093 38.780 38.000 -0.522 0.000 1.387 452 I HN 0.305 nan 8.210 nan 0.000 0.475 453 K N 4.495 124.836 120.400 -0.099 0.000 2.235 453 K HA 0.660 4.981 4.320 0.002 0.000 0.266 453 K C -0.456 176.134 176.600 -0.017 0.000 0.980 453 K CA -0.481 55.773 56.287 -0.054 0.000 0.849 453 K CB 1.964 34.444 32.500 -0.034 0.000 1.098 453 K HN 0.535 nan 8.250 nan 0.000 0.445 454 T N 1.048 115.585 114.554 -0.029 0.000 2.977 454 T HA 0.164 4.515 4.350 0.002 0.000 0.345 454 T C -0.335 174.351 174.700 -0.023 0.000 1.562 454 T CA -0.695 61.396 62.100 -0.014 0.000 1.090 454 T CB 1.035 69.901 68.868 -0.002 0.000 1.383 454 T HN 0.651 nan 8.240 nan 0.000 0.484 455 N N 1.379 120.072 118.700 -0.011 0.000 2.376 455 N HA 0.203 4.945 4.740 0.002 0.000 0.177 455 N C 1.078 176.601 175.510 0.022 0.000 1.024 455 N CA 0.598 53.652 53.050 0.006 0.000 0.893 455 N CB 0.183 38.678 38.487 0.013 0.000 0.980 455 N HN 0.624 nan 8.380 nan 0.000 0.439 456 A N 0.536 123.347 122.820 -0.015 0.000 3.135 456 A HA 0.163 4.484 4.320 0.002 0.000 0.253 456 A C 0.002 177.413 177.584 -0.289 0.000 1.638 456 A CA -0.296 51.701 52.037 -0.067 0.000 1.295 456 A CB -0.744 18.196 19.000 -0.099 0.000 1.106 456 A HN 0.415 nan 8.150 nan 0.000 0.648 457 c N 2.893 121.443 118.600 -0.083 0.000 2.518 457 c HA 0.562 5.133 4.570 0.002 0.000 0.456 457 c C 0.095 174.180 174.090 -0.007 0.000 1.016 457 c CA -0.156 56.119 56.329 -0.089 0.000 1.210 457 c CB -2.579 39.914 42.510 -0.029 0.000 1.542 457 c HN 0.854 nan 8.230 nan 0.000 0.545 458 H N 0.822 119.896 119.070 0.006 0.000 3.003 458 H HA 0.399 4.956 4.556 0.002 0.000 0.327 458 H C -0.818 174.529 175.328 0.031 0.000 1.353 458 H CA -0.926 55.130 56.048 0.014 0.000 1.142 458 H CB -0.181 29.593 29.762 0.020 0.000 1.864 458 H HN 0.169 nan 8.280 nan 0.000 0.529 459 N N 0.580 119.383 118.700 0.171 0.000 2.357 459 N HA 0.242 4.983 4.740 0.002 0.000 0.257 459 N C 1.216 176.853 175.510 0.212 0.000 1.250 459 N CA 2.137 55.266 53.050 0.132 0.000 0.862 459 N CB 0.786 39.339 38.487 0.110 0.000 1.066 459 N HN 1.129 nan 8.380 nan 0.000 0.468 460 G N 0.802 109.701 108.800 0.165 0.000 2.176 460 G HA2 -0.212 3.750 3.960 0.002 0.000 0.253 460 G HA3 -0.212 3.750 3.960 0.002 0.000 0.253 460 G C 0.532 175.605 174.900 0.287 0.000 0.979 460 G CA 0.128 45.371 45.100 0.239 0.000 0.641 460 G HN 0.864 nan 8.290 nan 0.000 0.530 461 G N -0.796 108.006 108.800 0.004 0.000 2.537 461 G HA2 0.608 4.569 3.960 0.002 0.000 0.273 461 G HA3 0.608 4.569 3.960 0.002 0.000 0.273 461 G C 0.232 175.052 174.900 -0.135 0.000 1.189 461 G CA 0.822 45.795 45.100 -0.210 0.000 0.881 461 G HN 0.989 nan 8.290 nan 0.000 0.535 462 T N -1.028 113.364 114.554 -0.269 0.000 2.928 462 T HA 0.705 5.057 4.350 0.002 0.000 0.284 462 T C -0.644 173.960 174.700 -0.160 0.000 1.008 462 T CA -0.611 61.179 62.100 -0.517 0.000 1.057 462 T CB 0.512 69.038 68.868 -0.570 0.000 1.018 462 T HN 0.869 nan 8.240 nan 0.000 0.493 463 F N 0.687 120.429 119.950 -0.347 0.000 2.668 463 F HA 0.668 5.196 4.527 0.002 0.000 0.309 463 F C 0.107 175.819 175.800 -0.148 0.000 1.117 463 F CA -0.443 57.437 58.000 -0.199 0.000 0.951 463 F CB 1.374 40.280 39.000 -0.157 0.000 1.323 463 F HN 0.505 nan 8.300 nan 0.000 0.451 464 S N -1.501 114.157 115.700 -0.070 0.000 2.760 464 S HA 0.324 4.796 4.470 0.002 0.000 0.263 464 S C -0.754 173.875 174.600 0.048 0.000 1.007 464 S CA -0.356 57.766 58.200 -0.130 0.000 1.358 464 S CB -0.291 62.835 63.200 -0.123 0.000 1.228 464 S HN 0.706 nan 8.310 nan 0.000 0.684 465 E N 1.285 121.582 120.200 0.162 0.000 2.199 465 E HA 0.666 5.017 4.350 0.002 0.000 0.265 465 E C -1.568 175.088 176.600 0.093 0.000 0.882 465 E CA -0.722 55.740 56.400 0.105 0.000 0.759 465 E CB 2.362 32.090 29.700 0.047 0.000 1.148 465 E HN 0.213 nan 8.360 nan 0.000 0.412 466 V N 4.292 124.210 119.914 0.006 0.000 2.808 466 V HA 0.433 4.554 4.120 0.002 0.000 0.308 466 V C -0.486 175.418 176.094 -0.316 0.000 1.099 466 V CA -0.739 61.434 62.300 -0.212 0.000 0.920 466 V CB 1.967 33.581 31.823 -0.348 0.000 1.014 466 V HN 0.616 nan 8.190 nan 0.000 0.425 467 I N 4.052 124.410 120.570 -0.352 0.000 2.354 467 I HA 0.482 4.653 4.170 0.002 0.000 0.292 467 I C -1.116 174.787 176.117 -0.356 0.000 0.989 467 I CA -0.215 60.949 61.300 -0.228 0.000 1.188 467 I CB 1.354 39.291 38.000 -0.105 0.000 1.342 467 I HN 0.448 nan 8.210 nan 0.000 0.457 468 F N 5.914 125.872 119.950 0.014 0.000 2.385 468 F HA 0.538 5.066 4.527 0.002 0.000 0.360 468 F C 0.631 176.436 175.800 0.008 0.000 1.122 468 F CA -0.505 57.503 58.000 0.013 0.000 1.090 468 F CB 0.860 39.872 39.000 0.020 0.000 1.150 468 F HN 0.344 nan 8.300 nan 0.000 0.472 469 R N 0.000 120.583 120.500 0.138 0.000 2.786 469 R HA 0.000 4.341 4.340 0.002 0.000 0.208 469 R CA 0.000 56.151 56.100 0.086 0.000 0.921 469 R CB 0.000 30.322 30.300 0.037 0.000 0.687 469 R HN 0.000 nan 8.270 nan 0.000 0.535