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 3k0j_1_C DATA FIRST_RESID 404 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKT 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 404 P HA 0.000 nan 4.420 nan 0.000 0.216 404 P C 0.000 177.305 177.300 0.008 0.000 1.155 404 P CA 0.000 63.104 63.100 0.007 0.000 0.800 404 P CB 0.000 31.706 31.700 0.010 0.000 0.726 405 E N -0.471 119.734 120.200 0.009 0.000 2.347 405 E HA 0.596 4.945 4.350 -0.002 0.000 0.285 405 E C -0.605 176.006 176.600 0.018 0.000 0.925 405 E CA -0.294 56.112 56.400 0.010 0.000 0.779 405 E CB 0.944 30.643 29.700 -0.003 0.000 1.233 405 E HN 0.740 nan 8.360 nan 0.000 0.414 406 T N -0.911 113.665 114.554 0.037 0.000 2.776 406 T HA 0.577 4.926 4.350 -0.002 0.000 0.292 406 T C 0.433 175.143 174.700 0.017 0.000 0.921 406 T CA 0.478 62.624 62.100 0.076 0.000 1.038 406 T CB -0.122 68.837 68.868 0.152 0.000 0.910 406 T HN 1.199 nan 8.240 nan 0.000 0.536 407 R N 4.063 124.547 120.500 -0.028 0.000 2.229 407 R HA 0.620 4.959 4.340 -0.002 0.000 0.328 407 R C -2.996 173.106 176.300 -0.330 0.000 1.009 407 R CA -2.143 53.878 56.100 -0.132 0.000 0.864 407 R CB -0.535 29.714 30.300 -0.085 0.000 1.085 407 R HN 0.656 nan 8.270 nan 0.000 0.453 408 P HA 0.150 nan 4.420 nan 0.000 0.271 408 P C -0.881 176.060 177.300 -0.598 0.000 1.233 408 P CA -0.094 62.336 63.100 -1.117 0.000 0.764 408 P CB 0.749 32.021 31.700 -0.714 0.000 0.825 409 N N 1.331 119.735 118.700 -0.494 0.000 3.204 409 N HA 0.105 4.844 4.740 -0.002 0.000 0.285 409 N C 0.359 175.997 175.510 0.214 0.000 1.536 409 N CA -0.707 52.307 53.050 -0.060 0.000 0.832 409 N CB 0.780 39.288 38.487 0.036 0.000 1.645 409 N HN 0.513 nan 8.380 nan 0.000 0.586 410 H N -1.963 117.169 119.070 0.104 0.000 2.547 410 H HA 0.268 4.823 4.556 -0.001 0.000 0.266 410 H C -0.600 174.868 175.328 0.234 0.000 0.988 410 H CA -0.033 56.113 56.048 0.163 0.000 1.147 410 H CB 0.090 29.929 29.762 0.128 0.000 1.365 410 H HN 0.330 nan 8.280 nan 0.000 0.589 411 T N 3.024 117.796 114.554 0.363 0.000 2.829 411 T HA 0.410 4.759 4.350 -0.002 0.000 0.280 411 T C 0.108 174.943 174.700 0.225 0.000 0.999 411 T CA -0.861 61.365 62.100 0.210 0.000 0.983 411 T CB 2.121 71.121 68.868 0.219 0.000 0.968 411 T HN 0.414 nan 8.240 nan 0.000 0.446 412 I N 0.565 121.185 120.570 0.083 0.000 2.648 412 I HA 0.743 4.912 4.170 -0.002 0.000 0.304 412 I C -1.375 174.631 176.117 -0.185 0.000 1.009 412 I CA -1.341 59.915 61.300 -0.074 0.000 1.114 412 I CB 1.759 39.634 38.000 -0.207 0.000 1.293 412 I HN 0.684 nan 8.210 nan 0.000 0.449 413 Y N 6.293 126.350 120.300 -0.404 0.000 2.376 413 Y HA 0.687 5.236 4.550 -0.001 0.000 0.326 413 Y C -1.390 174.258 175.900 -0.420 0.000 0.970 413 Y CA -0.766 56.944 58.100 -0.650 0.000 1.248 413 Y CB 1.021 39.039 38.460 -0.735 0.000 1.117 413 Y HN 0.569 nan 8.280 nan 0.000 0.476 414 I N 6.182 126.250 120.570 -0.837 0.000 2.488 414 I HA 0.440 4.609 4.170 -0.002 0.000 0.299 414 I C -0.643 174.967 176.117 -0.845 0.000 0.984 414 I CA -0.211 60.703 61.300 -0.643 0.000 1.250 414 I CB 1.541 39.322 38.000 -0.365 0.000 1.389 414 I HN 0.804 nan 8.210 nan 0.000 0.488 415 N N 1.758 120.138 118.700 -0.534 0.000 2.972 415 N HA 0.441 5.180 4.740 -0.002 0.000 0.262 415 N C -0.367 175.056 175.510 -0.145 0.000 1.478 415 N CA -0.975 51.851 53.050 -0.373 0.000 0.841 415 N CB 0.563 38.845 38.487 -0.342 0.000 1.512 415 N HN 0.511 nan 8.380 nan 0.000 0.548 416 N N -1.954 116.709 118.700 -0.062 0.000 2.818 416 N HA -0.151 4.588 4.740 -0.002 0.000 0.250 416 N C -1.584 173.947 175.510 0.034 0.000 1.108 416 N CA 0.546 53.594 53.050 -0.003 0.000 0.745 416 N CB -1.305 37.182 38.487 0.000 0.000 1.104 416 N HN 0.604 nan 8.380 nan 0.000 0.557 417 L N 0.331 121.572 121.223 0.031 0.000 2.418 417 L HA 0.286 4.625 4.340 -0.002 0.000 0.265 417 L C 1.177 178.108 176.870 0.102 0.000 1.143 417 L CA -0.716 54.191 54.840 0.111 0.000 0.809 417 L CB 0.558 42.676 42.059 0.098 0.000 1.124 417 L HN 0.241 nan 8.230 nan 0.000 0.456 418 N N 1.738 120.522 118.700 0.141 0.000 2.434 418 N HA -0.061 4.678 4.740 -0.002 0.000 0.268 418 N C 0.822 176.326 175.510 -0.010 0.000 1.256 418 N CA 0.813 53.892 53.050 0.049 0.000 0.914 418 N CB 1.460 39.954 38.487 0.011 0.000 1.088 418 N HN 0.767 nan 8.380 nan 0.000 0.478 419 E N 3.852 124.048 120.200 -0.007 0.000 2.204 419 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 419 E C 1.981 178.555 176.600 -0.043 0.000 0.989 419 E CA 1.915 58.306 56.400 -0.014 0.000 0.824 419 E CB -0.771 28.928 29.700 -0.001 0.000 0.756 419 E HN 0.828 nan 8.360 nan 0.000 0.477 420 K N -0.105 120.255 120.400 -0.067 0.000 2.283 420 K HA 0.277 4.596 4.320 -0.002 0.000 0.202 420 K C 1.126 177.644 176.600 -0.136 0.000 1.048 420 K CA 0.916 57.151 56.287 -0.086 0.000 0.948 420 K CB -0.394 32.058 32.500 -0.080 0.000 0.742 420 K HN 0.392 nan 8.250 nan 0.000 0.458 421 I N 2.147 122.586 120.570 -0.219 0.000 2.588 421 I HA 0.088 4.257 4.170 -0.002 0.000 0.283 421 I C 0.479 176.505 176.117 -0.151 0.000 1.119 421 I CA -0.806 60.313 61.300 -0.302 0.000 1.419 421 I CB 1.398 39.031 38.000 -0.612 0.000 1.394 421 I HN 0.203 nan 8.210 nan 0.000 0.562 422 K N 5.481 125.814 120.400 -0.111 0.000 2.472 422 K HA -0.083 4.236 4.320 -0.002 0.000 0.280 422 K C 0.986 177.576 176.600 -0.016 0.000 1.028 422 K CA -0.073 56.187 56.287 -0.045 0.000 1.045 422 K CB 0.506 32.992 32.500 -0.025 0.000 0.902 422 K HN 0.315 nan 8.250 nan 0.000 0.478 423 K N 2.230 122.632 120.400 0.003 0.000 2.160 423 K HA -0.208 4.111 4.320 -0.002 0.000 0.206 423 K C 1.362 177.991 176.600 0.047 0.000 1.047 423 K CA 1.580 57.885 56.287 0.030 0.000 0.930 423 K CB -0.237 32.280 32.500 0.029 0.000 0.720 423 K HN 0.605 nan 8.250 nan 0.000 0.450 424 D N 0.399 120.821 120.400 0.037 0.000 2.097 424 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 424 D C 1.420 177.759 176.300 0.065 0.000 0.984 424 D CA 1.200 55.228 54.000 0.046 0.000 0.826 424 D CB 0.154 40.973 40.800 0.032 0.000 0.973 424 D HN 0.051 nan 8.370 nan 0.000 0.460 425 E N -0.023 120.213 120.200 0.060 0.000 2.106 425 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 425 E C 2.153 178.842 176.600 0.148 0.000 0.984 425 E CA 0.215 56.667 56.400 0.088 0.000 0.806 425 E CB -0.605 29.135 29.700 0.067 0.000 0.750 425 E HN 0.304 nan 8.360 nan 0.000 0.458 426 L N 1.888 123.194 121.223 0.139 0.000 2.042 426 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 426 L C 2.222 179.242 176.870 0.250 0.000 1.076 426 L CA 1.896 56.877 54.840 0.234 0.000 0.749 426 L CB -0.461 41.698 42.059 0.167 0.000 0.893 426 L HN -0.003 nan 8.230 nan 0.000 0.432 427 K N -0.646 119.854 120.400 0.167 0.000 2.057 427 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 427 K C 2.123 178.838 176.600 0.192 0.000 1.049 427 K CA 1.633 58.012 56.287 0.153 0.000 0.931 427 K CB 0.001 32.566 32.500 0.108 0.000 0.714 427 K HN 0.362 nan 8.250 nan 0.000 0.440 428 K N -0.117 120.390 120.400 0.177 0.000 2.002 428 K HA -0.064 4.255 4.320 -0.002 0.000 0.209 428 K C 2.189 178.921 176.600 0.220 0.000 1.048 428 K CA 1.649 58.039 56.287 0.172 0.000 0.930 428 K CB -0.111 32.458 32.500 0.114 0.000 0.714 428 K HN -0.006 nan 8.250 nan 0.000 0.438 429 S N 1.294 117.152 115.700 0.263 0.000 2.419 429 S HA -0.051 4.418 4.470 -0.002 0.000 0.233 429 S C 1.808 176.677 174.600 0.447 0.000 1.016 429 S CA 0.884 59.289 58.200 0.342 0.000 0.974 429 S CB -0.123 63.303 63.200 0.376 0.000 0.786 429 S HN 0.200 nan 8.310 nan 0.000 0.492 430 L N -0.221 121.234 121.223 0.387 0.000 2.179 430 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 430 L C 2.310 179.355 176.870 0.291 0.000 1.096 430 L CA 1.086 56.105 54.840 0.297 0.000 0.779 430 L CB -0.411 41.773 42.059 0.207 0.000 0.922 430 L HN 0.420 nan 8.230 nan 0.000 0.443 431 H N -0.297 118.866 119.070 0.156 0.000 2.299 431 H HA -0.138 4.418 4.556 -0.002 0.000 0.302 431 H C 2.238 177.632 175.328 0.110 0.000 1.078 431 H CA 1.440 57.553 56.048 0.109 0.000 1.323 431 H CB 0.267 30.068 29.762 0.065 0.000 1.381 431 H HN 0.314 nan 8.280 nan 0.000 0.498 432 A N 1.664 124.664 122.820 0.301 0.000 1.842 432 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 432 A C 2.393 180.034 177.584 0.095 0.000 1.206 432 A CA 1.646 53.780 52.037 0.162 0.000 0.630 432 A CB -1.051 18.010 19.000 0.101 0.000 0.839 432 A HN 0.546 nan 8.150 nan 0.000 0.447 433 I N -1.474 119.120 120.570 0.039 0.000 2.181 433 I HA -0.256 3.914 4.170 -0.002 0.000 0.247 433 I C 1.969 177.927 176.117 -0.265 0.000 1.081 433 I CA 1.968 63.158 61.300 -0.183 0.000 1.340 433 I CB -0.828 36.998 38.000 -0.290 0.000 1.036 433 I HN 0.365 nan 8.210 nan 0.000 0.417 434 F N 0.339 120.341 119.950 0.087 0.000 2.746 434 F HA 0.040 4.567 4.527 -0.001 0.000 0.297 434 F C 2.552 178.502 175.800 0.250 0.000 1.113 434 F CA 0.697 58.844 58.000 0.244 0.000 1.367 434 F CB -0.541 38.561 39.000 0.170 0.000 1.111 434 F HN 0.099 nan 8.300 nan 0.000 0.590 435 S N 0.014 115.884 115.700 0.283 0.000 2.595 435 S HA -0.084 4.385 4.470 -0.002 0.000 0.235 435 S C 1.778 176.449 174.600 0.118 0.000 0.974 435 S CA 0.359 58.700 58.200 0.235 0.000 0.942 435 S CB -0.506 62.874 63.200 0.300 0.000 0.766 435 S HN 0.405 nan 8.310 nan 0.000 0.536 436 R N -0.425 120.048 120.500 -0.044 0.000 2.173 436 R HA 0.197 4.536 4.340 -0.002 0.000 0.208 436 R C 0.340 176.412 176.300 -0.381 0.000 1.035 436 R CA 0.737 56.647 56.100 -0.317 0.000 1.004 436 R CB -0.237 29.684 30.300 -0.631 0.000 0.917 436 R HN 0.502 nan 8.270 nan 0.000 0.462 437 F N 0.749 120.787 119.950 0.147 0.000 2.663 437 F HA 0.310 4.836 4.527 -0.001 0.000 0.299 437 F C 1.261 177.095 175.800 0.057 0.000 1.143 437 F CA 0.235 58.266 58.000 0.051 0.000 1.387 437 F CB 0.206 39.180 39.000 -0.043 0.000 1.019 437 F HN 0.132 nan 8.300 nan 0.000 0.523 438 G N 0.024 108.969 108.800 0.242 0.000 2.466 438 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.316 438 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.316 438 G C -1.041 174.049 174.900 0.317 0.000 1.270 438 G CA -1.240 43.999 45.100 0.233 0.000 0.982 438 G HN 0.126 nan 8.290 nan 0.000 0.506 439 Q N -0.309 119.645 119.800 0.257 0.000 2.300 439 Q HA 0.563 4.902 4.340 -0.002 0.000 0.280 439 Q C 0.139 176.238 176.000 0.166 0.000 1.033 439 Q CA 0.472 56.389 55.803 0.190 0.000 0.903 439 Q CB 0.313 29.134 28.738 0.139 0.000 1.195 439 Q HN 0.524 nan 8.270 nan 0.000 0.386 440 I N 5.993 126.555 120.570 -0.012 0.000 2.389 440 I HA 0.099 4.268 4.170 -0.002 0.000 0.288 440 I C 0.469 176.487 176.117 -0.165 0.000 0.999 440 I CA -0.436 60.711 61.300 -0.256 0.000 1.129 440 I CB 1.277 38.998 38.000 -0.465 0.000 1.288 440 I HN 0.685 nan 8.210 nan 0.000 0.444 441 L N 4.038 125.158 121.223 -0.173 0.000 2.446 441 L HA 0.199 4.538 4.340 -0.002 0.000 0.219 441 L C -0.173 176.628 176.870 -0.115 0.000 1.116 441 L CA 0.705 55.483 54.840 -0.104 0.000 0.844 441 L CB -0.110 41.898 42.059 -0.086 0.000 0.970 441 L HN 0.696 nan 8.230 nan 0.000 0.457 442 D N -1.308 118.982 120.400 -0.183 0.000 3.008 442 D HA 0.218 4.857 4.640 -0.002 0.000 0.264 442 D C -1.435 174.757 176.300 -0.179 0.000 1.035 442 D CA -0.452 53.462 54.000 -0.143 0.000 0.749 442 D CB 0.767 41.514 40.800 -0.089 0.000 2.193 442 D HN -0.102 nan 8.370 nan 0.000 0.466 443 I N 2.478 122.974 120.570 -0.124 0.000 2.418 443 I HA 0.410 4.579 4.170 -0.002 0.000 0.287 443 I C -0.547 175.560 176.117 -0.018 0.000 1.008 443 I CA -0.821 60.421 61.300 -0.097 0.000 1.104 443 I CB 1.586 39.525 38.000 -0.102 0.000 1.264 443 I HN 0.277 nan 8.210 nan 0.000 0.438 444 L N 7.291 128.533 121.223 0.031 0.000 2.283 444 L HA 0.458 4.797 4.340 -0.002 0.000 0.281 444 L C -0.458 176.483 176.870 0.118 0.000 1.033 444 L CA -0.705 54.171 54.840 0.061 0.000 0.848 444 L CB 1.266 43.344 42.059 0.033 0.000 1.226 444 L HN 0.286 nan 8.230 nan 0.000 0.429 445 V N 1.726 121.690 119.914 0.082 0.000 2.465 445 V HA 0.265 4.384 4.120 -0.002 0.000 0.279 445 V C 0.728 176.878 176.094 0.092 0.000 1.045 445 V CA -0.372 61.983 62.300 0.091 0.000 0.938 445 V CB 1.511 33.378 31.823 0.074 0.000 0.986 445 V HN 0.723 nan 8.190 nan 0.000 0.467 446 S N 3.154 118.921 115.700 0.113 0.000 2.579 446 S HA 0.464 4.933 4.470 -0.002 0.000 0.275 446 S C 1.055 175.694 174.600 0.066 0.000 1.345 446 S CA 0.294 58.556 58.200 0.103 0.000 1.031 446 S CB 0.865 64.145 63.200 0.133 0.000 0.892 446 S HN 0.946 nan 8.310 nan 0.000 0.529 447 R N 0.371 120.904 120.500 0.054 0.000 2.566 447 R HA 0.390 4.729 4.340 -0.002 0.000 0.388 447 R C 0.284 176.604 176.300 0.033 0.000 0.989 447 R CA 0.183 56.306 56.100 0.037 0.000 1.164 447 R CB -0.520 29.797 30.300 0.028 0.000 1.459 447 R HN 0.704 nan 8.270 nan 0.000 0.553 448 S N 0.541 116.266 115.700 0.041 0.000 2.489 448 S HA 0.429 4.899 4.470 -0.002 0.000 0.291 448 S C 0.874 175.495 174.600 0.035 0.000 1.151 448 S CA -0.376 57.845 58.200 0.034 0.000 1.082 448 S CB 1.339 64.561 63.200 0.036 0.000 1.019 448 S HN 0.739 nan 8.310 nan 0.000 0.492 449 L N 0.597 121.836 121.223 0.027 0.000 2.834 449 L HA 0.197 4.536 4.340 -0.002 0.000 0.252 449 L C 1.156 178.043 176.870 0.029 0.000 1.152 449 L CA 0.886 55.741 54.840 0.025 0.000 0.898 449 L CB -1.869 40.201 42.059 0.018 0.000 1.078 449 L HN 0.940 nan 8.230 nan 0.000 0.439 450 K N -2.204 118.218 120.400 0.037 0.000 2.504 450 K HA 0.410 4.729 4.320 -0.002 0.000 0.203 450 K C 1.409 178.044 176.600 0.058 0.000 1.350 450 K CA 0.712 57.024 56.287 0.041 0.000 0.953 450 K CB -0.044 32.478 32.500 0.037 0.000 1.243 450 K HN 0.186 nan 8.250 nan 0.000 0.534 451 M N 1.636 121.277 119.600 0.068 0.000 2.453 451 M HA 0.432 4.911 4.480 -0.002 0.000 0.239 451 M C 1.029 177.381 176.300 0.086 0.000 1.151 451 M CA 0.406 55.765 55.300 0.099 0.000 0.989 451 M CB -1.139 31.533 32.600 0.120 0.000 1.548 451 M HN 0.373 nan 8.290 nan 0.000 0.479 452 R N 0.543 121.079 120.500 0.060 0.000 2.538 452 R HA 0.466 4.805 4.340 -0.002 0.000 0.282 452 R C 1.509 177.835 176.300 0.042 0.000 1.009 452 R CA 0.704 56.831 56.100 0.046 0.000 1.063 452 R CB -1.565 28.754 30.300 0.032 0.000 0.945 452 R HN 2.204 nan 8.270 nan 0.000 0.414 453 G N 0.591 109.412 108.800 0.036 0.000 2.157 453 G HA2 -0.201 3.759 3.960 -0.002 0.000 0.239 453 G HA3 -0.201 3.759 3.960 -0.002 0.000 0.239 453 G C 0.064 174.959 174.900 -0.008 0.000 0.982 453 G CA 0.513 45.627 45.100 0.024 0.000 0.650 453 G HN 0.902 nan 8.290 nan 0.000 0.527 454 Q N -0.738 119.061 119.800 -0.002 0.000 2.496 454 Q HA 0.902 5.241 4.340 -0.002 0.000 0.286 454 Q C -0.092 175.886 176.000 -0.037 0.000 1.103 454 Q CA -0.111 55.633 55.803 -0.098 0.000 0.813 454 Q CB 2.402 31.117 28.738 -0.039 0.000 1.444 454 Q HN 1.361 nan 8.270 nan 0.000 0.443 455 A N 0.282 123.009 122.820 -0.154 0.000 2.567 455 A HA 0.710 5.030 4.320 -0.002 0.000 0.291 455 A C -2.084 175.421 177.584 -0.132 0.000 1.048 455 A CA -0.633 51.411 52.037 0.011 0.000 0.661 455 A CB 0.823 19.825 19.000 0.002 0.000 1.288 455 A HN 0.454 nan 8.150 nan 0.000 0.424 456 F N 0.121 120.041 119.950 -0.050 0.000 2.508 456 F HA 0.635 5.162 4.527 -0.001 0.000 0.325 456 F C 0.085 175.778 175.800 -0.177 0.000 1.090 456 F CA -0.759 57.200 58.000 -0.067 0.000 0.945 456 F CB 2.456 41.452 39.000 -0.006 0.000 1.156 456 F HN 0.275 nan 8.300 nan 0.000 0.463 457 V N 5.035 124.874 119.914 -0.125 0.000 2.349 457 V HA 0.348 4.467 4.120 -0.002 0.000 0.284 457 V C -0.106 175.783 176.094 -0.341 0.000 1.014 457 V CA -0.634 61.455 62.300 -0.352 0.000 0.826 457 V CB 1.231 32.667 31.823 -0.644 0.000 1.009 457 V HN 0.536 nan 8.190 nan 0.000 0.431 458 I N 5.707 126.083 120.570 -0.323 0.000 2.322 458 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 458 I C -0.312 175.562 176.117 -0.405 0.000 1.060 458 I CA 0.124 61.237 61.300 -0.312 0.000 1.309 458 I CB 0.335 38.187 38.000 -0.247 0.000 1.415 458 I HN 0.368 nan 8.210 nan 0.000 0.492 459 F N 5.794 125.603 119.950 -0.235 0.000 2.379 459 F HA 0.229 4.755 4.527 -0.002 0.000 0.332 459 F C 1.534 177.277 175.800 -0.096 0.000 1.096 459 F CA -0.331 57.596 58.000 -0.121 0.000 1.105 459 F CB 1.172 40.149 39.000 -0.039 0.000 1.189 459 F HN 0.421 nan 8.300 nan 0.000 0.515 460 K N 1.098 121.613 120.400 0.192 0.000 2.026 460 K HA -0.114 4.205 4.320 -0.002 0.000 0.208 460 K C 0.054 176.797 176.600 0.238 0.000 1.048 460 K CA 1.446 57.834 56.287 0.167 0.000 0.929 460 K CB 0.070 32.649 32.500 0.131 0.000 0.713 460 K HN 0.683 nan 8.250 nan 0.000 0.439 461 E N -0.678 119.659 120.200 0.229 0.000 2.202 461 E HA 0.109 4.458 4.350 -0.002 0.000 0.272 461 E C 0.641 177.349 176.600 0.179 0.000 0.951 461 E CA -0.539 55.966 56.400 0.175 0.000 0.813 461 E CB 2.066 31.829 29.700 0.105 0.000 1.151 461 E HN -0.086 nan 8.360 nan 0.000 0.398 462 V N 1.736 121.735 119.914 0.141 0.000 2.407 462 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 462 V C 2.116 178.236 176.094 0.044 0.000 1.041 462 V CA 1.841 64.217 62.300 0.127 0.000 1.040 462 V CB -0.681 31.180 31.823 0.065 0.000 0.671 462 V HN 0.814 nan 8.190 nan 0.000 0.455 463 S N 0.795 116.503 115.700 0.014 0.000 2.365 463 S HA -0.272 4.197 4.470 -0.002 0.000 0.225 463 S C 2.074 176.624 174.600 -0.085 0.000 1.039 463 S CA 1.940 60.131 58.200 -0.015 0.000 1.033 463 S CB -0.892 62.306 63.200 -0.003 0.000 0.887 463 S HN 0.525 nan 8.310 nan 0.000 0.447 464 S N 3.129 118.750 115.700 -0.133 0.000 2.377 464 S HA -0.165 4.305 4.470 -0.002 0.000 0.224 464 S C 2.421 176.615 174.600 -0.677 0.000 1.042 464 S CA 1.537 59.523 58.200 -0.357 0.000 1.086 464 S CB -1.368 61.605 63.200 -0.379 0.000 0.995 464 S HN 0.906 nan 8.310 nan 0.000 0.428 465 A N 1.112 123.542 122.820 -0.650 0.000 1.958 465 A HA -0.218 4.101 4.320 -0.002 0.000 0.221 465 A C 2.340 179.758 177.584 -0.277 0.000 1.178 465 A CA 2.410 54.175 52.037 -0.453 0.000 0.642 465 A CB -1.544 17.498 19.000 0.070 0.000 0.816 465 A HN 0.540 nan 8.150 nan 0.000 0.453 466 T N 0.655 115.143 114.554 -0.110 0.000 2.708 466 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 466 T C 1.811 176.404 174.700 -0.178 0.000 1.037 466 T CA 1.426 63.502 62.100 -0.040 0.000 1.146 466 T CB -0.430 68.473 68.868 0.057 0.000 0.865 466 T HN 0.608 nan 8.240 nan 0.000 0.435 467 N N 1.574 120.143 118.700 -0.217 0.000 2.188 467 N HA -0.022 4.717 4.740 -0.002 0.000 0.184 467 N C 2.209 177.347 175.510 -0.619 0.000 1.018 467 N CA 1.165 54.073 53.050 -0.236 0.000 0.858 467 N CB -0.464 37.999 38.487 -0.041 0.000 0.989 467 N HN 0.397 nan 8.380 nan 0.000 0.426 468 A N 2.531 124.817 122.820 -0.890 0.000 1.849 468 A HA -0.149 4.171 4.320 -0.002 0.000 0.217 468 A C 2.330 179.559 177.584 -0.592 0.000 1.202 468 A CA 1.204 52.515 52.037 -1.210 0.000 0.629 468 A CB -1.108 17.504 19.000 -0.646 0.000 0.834 468 A HN 0.274 nan 8.150 nan 0.000 0.447 469 L N -0.754 120.230 121.223 -0.398 0.000 1.951 469 L HA -0.313 4.026 4.340 -0.002 0.000 0.222 469 L C 2.806 179.544 176.870 -0.219 0.000 1.078 469 L CA 2.308 56.973 54.840 -0.293 0.000 0.778 469 L CB -0.473 41.349 42.059 -0.393 0.000 0.893 469 L HN 0.445 nan 8.230 nan 0.000 0.436 470 R N -0.474 119.903 120.500 -0.204 0.000 2.179 470 R HA -0.241 4.098 4.340 -0.002 0.000 0.238 470 R C 2.253 178.498 176.300 -0.092 0.000 1.119 470 R CA 2.369 58.397 56.100 -0.120 0.000 0.915 470 R CB -0.965 29.281 30.300 -0.090 0.000 0.870 470 R HN 0.474 nan 8.270 nan 0.000 0.432 471 S N 0.592 116.215 115.700 -0.128 0.000 2.377 471 S HA -0.175 4.294 4.470 -0.002 0.000 0.224 471 S C 1.832 176.430 174.600 -0.003 0.000 1.042 471 S CA 1.619 59.800 58.200 -0.030 0.000 1.086 471 S CB -0.179 63.054 63.200 0.056 0.000 0.995 471 S HN 0.264 nan 8.310 nan 0.000 0.428 472 M N 1.107 120.648 119.600 -0.097 0.000 2.686 472 M HA 0.147 4.626 4.480 -0.002 0.000 0.246 472 M C 0.691 177.031 176.300 0.067 0.000 1.096 472 M CA 0.303 55.559 55.300 -0.073 0.000 1.076 472 M CB -1.527 30.915 32.600 -0.264 0.000 1.504 472 M HN 0.245 nan 8.290 nan 0.000 0.524 473 Q N 1.514 121.329 119.800 0.025 0.000 2.292 473 Q HA 0.246 4.585 4.340 -0.002 0.000 0.290 473 Q C 1.070 177.110 176.000 0.067 0.000 1.161 473 Q CA 1.489 57.307 55.803 0.026 0.000 0.974 473 Q CB -0.475 28.255 28.738 -0.013 0.000 1.136 473 Q HN 0.665 nan 8.270 nan 0.000 0.398 474 G N 3.592 112.437 108.800 0.075 0.000 2.176 474 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.253 474 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.253 474 G C -0.154 174.803 174.900 0.096 0.000 0.979 474 G CA -0.099 45.041 45.100 0.067 0.000 0.641 474 G HN 0.650 nan 8.290 nan 0.000 0.530 475 F N 4.119 124.065 119.950 -0.007 0.000 2.578 475 F HA 0.461 4.987 4.527 -0.002 0.000 0.376 475 F C -1.028 174.797 175.800 0.042 0.000 1.085 475 F CA -1.583 56.418 58.000 0.003 0.000 1.260 475 F CB 0.627 39.609 39.000 -0.030 0.000 1.095 475 F HN 0.042 nan 8.300 nan 0.000 0.573 476 P HA 0.055 nan 4.420 nan 0.000 0.268 476 P C -1.199 176.182 177.300 0.135 0.000 1.204 476 P CA 0.268 63.267 63.100 -0.169 0.000 0.768 476 P CB 0.554 32.072 31.700 -0.305 0.000 0.842 477 F N 4.434 124.400 119.950 0.028 0.000 2.991 477 F HA 0.236 4.763 4.527 -0.001 0.000 0.355 477 F C -0.729 175.147 175.800 0.127 0.000 1.262 477 F CA -0.442 57.602 58.000 0.073 0.000 1.127 477 F CB 0.561 39.668 39.000 0.178 0.000 1.447 477 F HN 0.211 nan 8.300 nan 0.000 0.584 478 Y N 4.272 124.473 120.300 -0.165 0.000 3.389 478 Y HA -0.259 4.290 4.550 -0.001 0.000 0.213 478 Y C 0.588 176.467 175.900 -0.035 0.000 1.272 478 Y CA 1.086 59.105 58.100 -0.135 0.000 1.444 478 Y CB -1.674 36.690 38.460 -0.160 0.000 1.445 478 Y HN 0.680 nan 8.280 nan 0.000 0.583 479 D N -0.562 119.889 120.400 0.085 0.000 2.716 479 D HA -0.208 4.431 4.640 -0.002 0.000 0.239 479 D C -0.153 176.193 176.300 0.076 0.000 1.125 479 D CA 1.425 55.459 54.000 0.057 0.000 0.681 479 D CB -0.662 40.166 40.800 0.048 0.000 1.070 479 D HN 0.642 nan 8.370 nan 0.000 0.432 480 K N -0.042 120.420 120.400 0.104 0.000 2.610 480 K HA 0.171 4.490 4.320 -0.002 0.000 0.274 480 K C -2.790 173.886 176.600 0.127 0.000 1.049 480 K CA -1.121 55.230 56.287 0.106 0.000 0.945 480 K CB 2.936 35.511 32.500 0.125 0.000 1.313 480 K HN -0.185 nan 8.250 nan 0.000 0.463 481 P HA -0.024 nan 4.420 nan 0.000 0.263 481 P C -0.187 177.166 177.300 0.087 0.000 1.195 481 P CA 0.194 63.338 63.100 0.074 0.000 0.762 481 P CB 0.535 32.256 31.700 0.035 0.000 0.799 482 M N 3.630 123.299 119.600 0.114 0.000 2.232 482 M HA 0.199 4.678 4.480 -0.002 0.000 0.321 482 M C 0.981 177.292 176.300 0.018 0.000 1.101 482 M CA 0.662 55.996 55.300 0.057 0.000 1.181 482 M CB 0.279 32.905 32.600 0.043 0.000 1.432 482 M HN 0.253 nan 8.290 nan 0.000 0.457 483 R N 2.291 122.768 120.500 -0.039 0.000 2.514 483 R HA 0.669 5.008 4.340 -0.002 0.000 0.296 483 R C -1.506 174.725 176.300 -0.115 0.000 1.012 483 R CA -0.502 55.566 56.100 -0.052 0.000 0.897 483 R CB 1.683 31.959 30.300 -0.040 0.000 1.184 483 R HN 0.654 nan 8.270 nan 0.000 0.440 484 I N 2.013 122.518 120.570 -0.109 0.000 2.608 484 I HA 0.404 4.573 4.170 -0.002 0.000 0.295 484 I C -0.081 175.938 176.117 -0.164 0.000 1.049 484 I CA -0.918 60.281 61.300 -0.169 0.000 1.063 484 I CB 2.149 40.035 38.000 -0.189 0.000 1.248 484 I HN 0.579 nan 8.210 nan 0.000 0.424 485 Q N 3.174 122.885 119.800 -0.148 0.000 2.857 485 Q HA 0.539 4.878 4.340 -0.002 0.000 0.319 485 Q C -1.764 174.127 176.000 -0.182 0.000 0.963 485 Q CA -1.059 54.655 55.803 -0.148 0.000 0.770 485 Q CB 1.620 30.377 28.738 0.031 0.000 1.492 485 Q HN 0.466 nan 8.270 nan 0.000 0.493 486 Y N 0.317 120.635 120.300 0.029 0.000 2.320 486 Y HA 0.590 5.139 4.550 -0.001 0.000 0.324 486 Y C 0.335 176.262 175.900 0.044 0.000 1.190 486 Y CA -0.260 57.863 58.100 0.037 0.000 1.215 486 Y CB 1.543 40.022 38.460 0.030 0.000 1.221 486 Y HN 0.733 nan 8.280 nan 0.000 0.486 487 A N 2.738 125.712 122.820 0.256 0.000 2.371 487 A HA 0.407 4.726 4.320 -0.002 0.000 0.257 487 A C -0.210 177.473 177.584 0.165 0.000 1.089 487 A CA -0.872 51.296 52.037 0.218 0.000 0.794 487 A CB 0.124 19.387 19.000 0.437 0.000 1.029 487 A HN 0.675 nan 8.150 nan 0.000 0.488 488 K N 1.779 122.234 120.400 0.092 0.000 2.448 488 K HA 0.354 4.673 4.320 -0.002 0.000 0.278 488 K C 0.833 177.467 176.600 0.056 0.000 1.009 488 K CA 1.156 57.475 56.287 0.053 0.000 0.995 488 K CB -0.294 32.215 32.500 0.015 0.000 0.917 488 K HN 0.890 nan 8.250 nan 0.000 0.481 489 T N 0.000 114.573 114.554 0.032 0.000 3.816 489 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 489 T CA 0.000 62.110 62.100 0.017 0.000 1.349 489 T CB 0.000 68.871 68.868 0.006 0.000 0.612 489 T HN 0.000 nan 8.240 nan 0.000 0.658