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 3cul_1_B DATA FIRST_RESID 401 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKXRGQA DATA SEQUENCE FVIFKEVSSA TNALRSXQGF PFYDKPXRIQ YAKTDSDIIA K 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 0.228 401 T C 0.000 174.729 174.700 0.049 0.000 1.109 401 T CA 0.000 62.161 62.100 0.101 0.000 1.349 401 T CB 0.000 68.959 68.868 0.152 0.000 0.612 402 R N 1.378 121.836 120.500 -0.070 0.000 2.297 402 R HA 0.799 5.140 4.340 0.002 0.000 0.308 402 R C -2.616 173.361 176.300 -0.539 0.000 1.029 402 R CA -1.419 54.559 56.100 -0.203 0.000 0.929 402 R CB -0.841 29.382 30.300 -0.128 0.000 1.046 402 R HN 0.722 nan 8.270 nan 0.000 0.461 403 P HA -0.002 nan 4.420 nan 0.000 0.264 403 P C -0.758 176.191 177.300 -0.584 0.000 1.173 403 P CA 0.141 62.501 63.100 -1.234 0.000 0.761 403 P CB 0.476 31.875 31.700 -0.503 0.000 0.794 404 N N 0.474 118.962 118.700 -0.352 0.000 2.610 404 N HA 0.138 4.879 4.740 0.002 0.000 0.264 404 N C 0.372 176.059 175.510 0.295 0.000 1.348 404 N CA -0.531 52.536 53.050 0.030 0.000 0.819 404 N CB 0.845 39.369 38.487 0.061 0.000 1.521 404 N HN 0.423 nan 8.380 nan 0.000 0.497 405 H N -0.599 118.536 119.070 0.110 0.000 2.529 405 H HA 0.103 4.660 4.556 0.002 0.000 0.277 405 H C -0.077 175.393 175.328 0.236 0.000 0.999 405 H CA 0.543 56.695 56.048 0.174 0.000 1.256 405 H CB 0.641 30.479 29.762 0.127 0.000 1.402 405 H HN 0.236 nan 8.280 nan 0.000 0.566 406 T N 2.963 117.710 114.554 0.322 0.000 2.771 406 T HA 0.354 4.705 4.350 0.002 0.000 0.281 406 T C 0.250 175.109 174.700 0.265 0.000 0.982 406 T CA -0.655 61.603 62.100 0.263 0.000 0.978 406 T CB 1.275 70.284 68.868 0.236 0.000 0.930 406 T HN 0.193 nan 8.240 nan 0.000 0.447 407 I N 1.074 121.748 120.570 0.173 0.000 2.437 407 I HA 0.629 4.800 4.170 0.002 0.000 0.298 407 I C -0.778 175.317 176.117 -0.036 0.000 0.984 407 I CA -1.274 60.068 61.300 0.069 0.000 1.214 407 I CB 0.997 38.971 38.000 -0.043 0.000 1.365 407 I HN 0.570 nan 8.210 nan 0.000 0.469 408 Y N 6.864 127.034 120.300 -0.216 0.000 2.342 408 Y HA 0.690 5.240 4.550 0.001 0.000 0.338 408 Y C -1.014 174.675 175.900 -0.351 0.000 0.965 408 Y CA -0.810 57.020 58.100 -0.450 0.000 1.159 408 Y CB 1.006 39.208 38.460 -0.431 0.000 1.157 408 Y HN 0.513 nan 8.280 nan 0.000 0.486 409 I N 7.816 127.871 120.570 -0.857 0.000 2.382 409 I HA 0.334 4.505 4.170 0.002 0.000 0.286 409 I C -0.858 174.818 176.117 -0.735 0.000 1.002 409 I CA -0.651 60.268 61.300 -0.635 0.000 1.135 409 I CB 1.309 39.074 38.000 -0.391 0.000 1.288 409 I HN 0.760 nan 8.210 nan 0.000 0.448 410 N N 3.662 122.005 118.700 -0.594 0.000 2.531 410 N HA 0.477 5.219 4.740 0.002 0.000 0.290 410 N C 0.073 175.507 175.510 -0.128 0.000 1.257 410 N CA -0.770 52.060 53.050 -0.367 0.000 0.863 410 N CB 1.014 39.341 38.487 -0.266 0.000 1.320 410 N HN 0.499 nan 8.380 nan 0.000 0.538 411 N N -1.459 117.213 118.700 -0.046 0.000 2.861 411 N HA -0.133 4.608 4.740 0.002 0.000 0.247 411 N C -1.754 173.794 175.510 0.064 0.000 1.117 411 N CA 0.352 53.412 53.050 0.016 0.000 0.703 411 N CB -1.359 37.142 38.487 0.022 0.000 1.052 411 N HN 0.576 nan 8.380 nan 0.000 0.555 412 L N 0.169 121.435 121.223 0.071 0.000 2.343 412 L HA 0.386 4.727 4.340 0.002 0.000 0.275 412 L C 1.091 178.033 176.870 0.120 0.000 1.056 412 L CA -0.915 54.024 54.840 0.166 0.000 0.804 412 L CB 0.889 43.057 42.059 0.182 0.000 1.203 412 L HN 0.210 nan 8.230 nan 0.000 0.440 413 N N 2.026 120.810 118.700 0.140 0.000 2.416 413 N HA -0.053 4.688 4.740 0.002 0.000 0.271 413 N C 0.760 176.255 175.510 -0.025 0.000 1.245 413 N CA 0.384 53.457 53.050 0.038 0.000 0.940 413 N CB 0.677 39.171 38.487 0.011 0.000 1.175 413 N HN 0.629 nan 8.380 nan 0.000 0.483 414 E N 3.247 123.437 120.200 -0.016 0.000 2.118 414 E HA -0.264 4.087 4.350 0.002 0.000 0.195 414 E C 1.936 178.496 176.600 -0.067 0.000 0.992 414 E CA 1.853 58.237 56.400 -0.026 0.000 0.804 414 E CB -0.038 29.657 29.700 -0.009 0.000 0.741 414 E HN 0.772 nan 8.360 nan 0.000 0.458 415 K N 1.142 121.487 120.400 -0.092 0.000 2.127 415 K HA -0.160 4.161 4.320 0.002 0.000 0.208 415 K C 1.046 177.544 176.600 -0.170 0.000 1.047 415 K CA 1.469 57.687 56.287 -0.115 0.000 0.927 415 K CB -1.057 31.371 32.500 -0.120 0.000 0.716 415 K HN -0.006 nan 8.250 nan 0.000 0.450 416 I N 1.847 122.253 120.570 -0.273 0.000 2.533 416 I HA 0.287 4.458 4.170 0.002 0.000 0.284 416 I C 0.906 176.926 176.117 -0.162 0.000 1.109 416 I CA -0.306 60.780 61.300 -0.356 0.000 1.412 416 I CB 0.590 38.160 38.000 -0.716 0.000 1.396 416 I HN 0.440 nan 8.210 nan 0.000 0.543 417 K N 6.046 126.379 120.400 -0.113 0.000 2.237 417 K HA 0.177 4.498 4.320 0.002 0.000 0.270 417 K C 1.224 177.824 176.600 -0.000 0.000 1.015 417 K CA -0.163 56.098 56.287 -0.043 0.000 0.949 417 K CB 0.165 32.645 32.500 -0.033 0.000 0.976 417 K HN 0.780 nan 8.250 nan 0.000 0.472 418 K N 0.960 121.371 120.400 0.018 0.000 2.023 418 K HA -0.350 3.971 4.320 0.002 0.000 0.227 418 K C 2.148 178.783 176.600 0.058 0.000 1.054 418 K CA 3.407 59.720 56.287 0.043 0.000 0.977 418 K CB -0.814 31.708 32.500 0.035 0.000 0.733 418 K HN 0.848 nan 8.250 nan 0.000 0.451 419 D N -0.749 119.677 120.400 0.043 0.000 2.157 419 D HA -0.269 4.372 4.640 0.002 0.000 0.191 419 D C 2.003 178.345 176.300 0.071 0.000 1.004 419 D CA 2.815 56.844 54.000 0.047 0.000 0.854 419 D CB -1.069 39.749 40.800 0.031 0.000 0.936 419 D HN 0.713 nan 8.370 nan 0.000 0.446 420 E N -0.543 119.700 120.200 0.073 0.000 2.072 420 E HA 0.134 4.485 4.350 0.002 0.000 0.190 420 E C 2.141 178.861 176.600 0.200 0.000 0.982 420 E CA 1.158 57.627 56.400 0.114 0.000 0.803 420 E CB -0.672 29.073 29.700 0.074 0.000 0.755 420 E HN 0.474 nan 8.360 nan 0.000 0.453 421 L N 0.893 122.231 121.223 0.191 0.000 2.012 421 L HA -0.110 4.231 4.340 0.002 0.000 0.210 421 L C 2.287 179.325 176.870 0.280 0.000 1.073 421 L CA 2.468 57.486 54.840 0.296 0.000 0.748 421 L CB -0.621 41.567 42.059 0.214 0.000 0.891 421 L HN 0.294 nan 8.230 nan 0.000 0.431 422 K N -0.505 120.008 120.400 0.188 0.000 2.063 422 K HA -0.226 4.095 4.320 0.002 0.000 0.208 422 K C 2.243 178.961 176.600 0.196 0.000 1.048 422 K CA 2.169 58.558 56.287 0.170 0.000 0.928 422 K CB -0.274 32.295 32.500 0.116 0.000 0.713 422 K HN 0.444 nan 8.250 nan 0.000 0.442 423 K N 0.992 121.492 120.400 0.167 0.000 1.985 423 K HA -0.123 4.199 4.320 0.002 0.000 0.210 423 K C 2.150 178.874 176.600 0.206 0.000 1.047 423 K CA 2.101 58.475 56.287 0.145 0.000 0.932 423 K CB -1.162 31.401 32.500 0.105 0.000 0.716 423 K HN 0.123 nan 8.250 nan 0.000 0.439 424 S N 0.829 116.686 115.700 0.260 0.000 2.368 424 S HA -0.042 4.429 4.470 0.002 0.000 0.225 424 S C 2.114 176.882 174.600 0.280 0.000 1.030 424 S CA 1.262 59.643 58.200 0.301 0.000 0.999 424 S CB -0.328 63.134 63.200 0.436 0.000 0.844 424 S HN 0.409 nan 8.310 nan 0.000 0.459 425 L N 0.955 122.370 121.223 0.319 0.000 1.989 425 L HA -0.209 4.132 4.340 0.002 0.000 0.211 425 L C 2.708 179.765 176.870 0.312 0.000 1.071 425 L CA 1.766 56.762 54.840 0.260 0.000 0.749 425 L CB -0.618 41.575 42.059 0.223 0.000 0.890 425 L HN 0.442 nan 8.230 nan 0.000 0.431 426 H N -0.002 119.168 119.070 0.167 0.000 2.387 426 H HA -0.159 4.398 4.556 0.002 0.000 0.299 426 H C 2.042 177.436 175.328 0.111 0.000 1.099 426 H CA 1.667 57.791 56.048 0.128 0.000 1.315 426 H CB 0.243 30.052 29.762 0.078 0.000 1.380 426 H HN 0.372 nan 8.280 nan 0.000 0.513 427 A N 0.478 123.465 122.820 0.278 0.000 2.015 427 A HA -0.049 4.272 4.320 0.002 0.000 0.219 427 A C 2.716 180.320 177.584 0.032 0.000 1.163 427 A CA 1.172 53.304 52.037 0.159 0.000 0.646 427 A CB -0.447 18.623 19.000 0.117 0.000 0.806 427 A HN 0.436 nan 8.150 nan 0.000 0.448 428 I N -2.575 117.970 120.570 -0.042 0.000 2.494 428 I HA -0.050 4.121 4.170 0.002 0.000 0.250 428 I C 1.812 177.782 176.117 -0.246 0.000 1.112 428 I CA 0.781 61.920 61.300 -0.268 0.000 1.438 428 I CB -0.191 37.467 38.000 -0.570 0.000 1.111 428 I HN 0.247 nan 8.210 nan 0.000 0.431 429 F N 1.252 121.265 119.950 0.106 0.000 2.456 429 F HA -0.105 4.423 4.527 0.000 0.000 0.298 429 F C 2.785 178.785 175.800 0.334 0.000 1.104 429 F CA 0.978 59.158 58.000 0.301 0.000 1.435 429 F CB -0.599 38.460 39.000 0.098 0.000 1.078 429 F HN 0.061 nan 8.300 nan 0.000 0.546 430 S N 0.403 116.211 115.700 0.179 0.000 2.419 430 S HA -0.174 4.298 4.470 0.002 0.000 0.233 430 S C 1.877 176.522 174.600 0.076 0.000 1.016 430 S CA 0.631 58.891 58.200 0.100 0.000 0.974 430 S CB -0.562 62.673 63.200 0.058 0.000 0.786 430 S HN 0.391 nan 8.310 nan 0.000 0.492 431 R N 0.180 120.638 120.500 -0.071 0.000 2.341 431 R HA 0.060 4.401 4.340 0.002 0.000 0.213 431 R C 0.594 176.572 176.300 -0.536 0.000 1.082 431 R CA 0.882 56.764 56.100 -0.364 0.000 1.017 431 R CB -0.483 29.445 30.300 -0.620 0.000 0.860 431 R HN 0.565 nan 8.270 nan 0.000 0.473 432 F N -0.598 119.368 119.950 0.028 0.000 2.706 432 F HA 0.358 4.887 4.527 0.002 0.000 0.308 432 F C 1.266 177.057 175.800 -0.016 0.000 1.095 432 F CA 0.110 58.090 58.000 -0.033 0.000 1.244 432 F CB 1.106 40.041 39.000 -0.108 0.000 1.063 432 F HN 0.047 nan 8.300 nan 0.000 0.582 433 G N -0.065 108.893 108.800 0.263 0.000 2.327 433 G HA2 0.121 4.083 3.960 0.002 0.000 0.291 433 G HA3 0.121 4.083 3.960 0.002 0.000 0.291 433 G C -1.869 173.194 174.900 0.271 0.000 1.290 433 G CA -1.073 44.170 45.100 0.238 0.000 0.857 433 G HN -0.096 nan 8.290 nan 0.000 0.520 434 Q N -0.024 119.906 119.800 0.217 0.000 2.295 434 Q HA 0.543 4.884 4.340 0.002 0.000 0.259 434 Q C -0.355 175.708 176.000 0.106 0.000 0.976 434 Q CA -0.313 55.571 55.803 0.136 0.000 0.923 434 Q CB 0.509 29.305 28.738 0.096 0.000 1.185 434 Q HN 0.396 nan 8.270 nan 0.000 0.410 435 I N 5.924 126.480 120.570 -0.024 0.000 2.304 435 I HA 0.031 4.203 4.170 0.002 0.000 0.291 435 I C 0.861 176.934 176.117 -0.073 0.000 1.018 435 I CA -0.258 60.924 61.300 -0.196 0.000 1.260 435 I CB 1.110 38.847 38.000 -0.438 0.000 1.390 435 I HN 0.700 nan 8.210 nan 0.000 0.475 436 L N 4.018 125.202 121.223 -0.066 0.000 2.209 436 L HA 0.198 4.539 4.340 0.002 0.000 0.207 436 L C 0.130 176.997 176.870 -0.005 0.000 1.094 436 L CA 0.840 55.678 54.840 -0.004 0.000 0.790 436 L CB -0.263 41.808 42.059 0.020 0.000 0.932 436 L HN 0.647 nan 8.230 nan 0.000 0.447 437 D N -1.713 118.657 120.400 -0.050 0.000 2.783 437 D HA 0.414 5.056 4.640 0.002 0.000 0.253 437 D C -1.471 174.800 176.300 -0.050 0.000 1.206 437 D CA -0.441 53.549 54.000 -0.017 0.000 0.740 437 D CB 1.642 42.441 40.800 -0.000 0.000 1.313 437 D HN -0.109 nan 8.370 nan 0.000 0.427 438 I N 2.376 122.948 120.570 0.004 0.000 2.439 438 I HA 0.358 4.529 4.170 0.002 0.000 0.283 438 I C -0.975 175.171 176.117 0.048 0.000 1.023 438 I CA -0.748 60.554 61.300 0.004 0.000 1.100 438 I CB 1.279 39.296 38.000 0.028 0.000 1.238 438 I HN 0.168 nan 8.210 nan 0.000 0.445 439 L N 7.580 128.850 121.223 0.078 0.000 2.275 439 L HA 0.577 4.919 4.340 0.002 0.000 0.288 439 L C -0.289 176.671 176.870 0.151 0.000 1.046 439 L CA -0.416 54.477 54.840 0.088 0.000 0.805 439 L CB 1.582 43.656 42.059 0.025 0.000 1.193 439 L HN 0.261 nan 8.230 nan 0.000 0.426 440 V N 1.920 121.898 119.914 0.108 0.000 2.623 440 V HA 0.605 4.726 4.120 0.002 0.000 0.304 440 V C -0.409 175.737 176.094 0.086 0.000 1.054 440 V CA -0.490 61.877 62.300 0.111 0.000 0.882 440 V CB 2.080 33.960 31.823 0.094 0.000 1.002 440 V HN 0.745 nan 8.190 nan 0.000 0.424 441 S N 3.354 119.110 115.700 0.093 0.000 2.607 441 S HA 0.797 5.268 4.470 0.002 0.000 0.303 441 S C 0.698 175.333 174.600 0.059 0.000 1.086 441 S CA 0.266 58.506 58.200 0.068 0.000 0.995 441 S CB 1.976 65.218 63.200 0.070 0.000 1.084 441 S HN 1.002 nan 8.310 nan 0.000 0.507 442 R N 1.365 121.890 120.500 0.043 0.000 2.397 442 R HA 0.475 4.816 4.340 0.002 0.000 0.241 442 R C 1.036 177.355 176.300 0.031 0.000 0.914 442 R CA 0.563 56.683 56.100 0.033 0.000 1.071 442 R CB -0.900 29.413 30.300 0.023 0.000 1.116 442 R HN 0.718 nan 8.270 nan 0.000 0.524 443 S N -0.104 115.618 115.700 0.037 0.000 2.572 443 S HA 0.152 4.624 4.470 0.002 0.000 0.267 443 S C 1.574 176.196 174.600 0.038 0.000 1.361 443 S CA 0.095 58.315 58.200 0.034 0.000 1.009 443 S CB 0.389 63.611 63.200 0.037 0.000 0.888 443 S HN 0.487 nan 8.310 nan 0.000 0.553 444 L N 3.107 124.349 121.223 0.032 0.000 1.951 444 L HA -0.058 4.283 4.340 0.002 0.000 0.222 444 L C 1.242 178.138 176.870 0.043 0.000 1.078 444 L CA 1.929 56.788 54.840 0.032 0.000 0.778 444 L CB -0.814 41.261 42.059 0.027 0.000 0.893 444 L HN 0.627 nan 8.230 nan 0.000 0.436 448 G N 0.916 109.734 108.800 0.030 0.000 2.256 448 G HA2 -0.356 3.606 3.960 0.002 0.000 0.279 448 G HA3 -0.356 3.606 3.960 0.002 0.000 0.279 448 G C -0.138 174.752 174.900 -0.016 0.000 0.998 448 G CA 1.635 46.749 45.100 0.024 0.000 0.720 448 G HN 0.629 nan 8.290 nan 0.000 0.521 449 Q N -1.892 117.887 119.800 -0.034 0.000 2.416 449 Q HA 0.839 5.180 4.340 0.002 0.000 0.281 449 Q C -0.746 175.191 176.000 -0.106 0.000 1.067 449 Q CA -0.646 55.058 55.803 -0.165 0.000 0.809 449 Q CB 2.104 30.699 28.738 -0.238 0.000 1.418 449 Q HN 1.342 nan 8.270 nan 0.000 0.411 450 A N 1.180 123.853 122.820 -0.244 0.000 2.606 450 A HA 0.791 5.112 4.320 0.002 0.000 0.293 450 A C -1.944 175.485 177.584 -0.258 0.000 1.082 450 A CA -0.688 51.298 52.037 -0.085 0.000 0.685 450 A CB 1.389 20.374 19.000 -0.024 0.000 1.284 450 A HN 0.540 nan 8.150 nan 0.000 0.408 451 F N 0.463 120.364 119.950 -0.083 0.000 2.482 451 F HA 0.606 5.136 4.527 0.004 0.000 0.331 451 F C 0.010 175.723 175.800 -0.146 0.000 1.115 451 F CA -0.693 57.266 58.000 -0.069 0.000 0.955 451 F CB 2.339 41.345 39.000 0.011 0.000 1.136 451 F HN 0.264 nan 8.300 nan 0.000 0.452 452 V N 5.122 124.984 119.914 -0.087 0.000 2.444 452 V HA 0.424 4.545 4.120 0.002 0.000 0.294 452 V C -0.149 175.801 176.094 -0.240 0.000 1.022 452 V CA -0.752 61.383 62.300 -0.274 0.000 0.850 452 V CB 1.733 33.197 31.823 -0.598 0.000 0.992 452 V HN 0.512 nan 8.190 nan 0.000 0.426 453 I N 5.318 125.756 120.570 -0.221 0.000 2.304 453 I HA 0.427 4.598 4.170 0.002 0.000 0.291 453 I C -0.388 175.594 176.117 -0.226 0.000 1.018 453 I CA -0.074 61.166 61.300 -0.100 0.000 1.260 453 I CB 0.593 38.589 38.000 -0.006 0.000 1.390 453 I HN 0.356 nan 8.210 nan 0.000 0.475 454 F N 4.882 124.866 119.950 0.056 0.000 2.380 454 F HA 0.319 4.846 4.527 0.001 0.000 0.319 454 F C 1.558 177.361 175.800 0.005 0.000 1.113 454 F CA -0.357 57.655 58.000 0.020 0.000 1.056 454 F CB 0.926 39.927 39.000 0.002 0.000 1.289 454 F HN 0.422 nan 8.300 nan 0.000 0.515 455 K N 0.539 121.048 120.400 0.182 0.000 2.067 455 K HA 0.084 4.406 4.320 0.002 0.000 0.203 455 K C 0.288 176.809 176.600 -0.132 0.000 1.048 455 K CA 1.216 57.539 56.287 0.060 0.000 0.954 455 K CB 0.064 32.604 32.500 0.067 0.000 0.737 455 K HN 0.684 nan 8.250 nan 0.000 0.444 456 E N 0.290 120.413 120.200 -0.129 0.000 2.171 456 E HA 0.302 4.653 4.350 0.002 0.000 0.271 456 E C 0.717 177.146 176.600 -0.285 0.000 0.916 456 E CA -0.299 55.944 56.400 -0.261 0.000 0.774 456 E CB 1.307 30.943 29.700 -0.107 0.000 1.128 456 E HN 0.079 nan 8.360 nan 0.000 0.403 457 V N 0.971 120.662 119.914 -0.372 0.000 2.469 457 V HA -0.271 3.850 4.120 0.002 0.000 0.251 457 V C 2.608 178.674 176.094 -0.047 0.000 1.064 457 V CA 2.474 64.709 62.300 -0.108 0.000 1.066 457 V CB -1.133 30.715 31.823 0.042 0.000 0.667 457 V HN 0.878 nan 8.190 nan 0.000 0.461 458 S N 2.189 117.849 115.700 -0.066 0.000 2.382 458 S HA -0.205 4.266 4.470 0.002 0.000 0.228 458 S C 2.050 176.591 174.600 -0.099 0.000 1.027 458 S CA 1.538 59.708 58.200 -0.050 0.000 0.991 458 S CB -0.883 62.294 63.200 -0.038 0.000 0.823 458 S HN 0.795 nan 8.310 nan 0.000 0.469 459 S N 2.070 117.676 115.700 -0.157 0.000 2.481 459 S HA 0.314 4.785 4.470 0.002 0.000 0.231 459 S C 1.911 176.143 174.600 -0.614 0.000 0.996 459 S CA 0.446 58.488 58.200 -0.263 0.000 0.942 459 S CB -0.558 62.527 63.200 -0.191 0.000 0.768 459 S HN 0.730 nan 8.310 nan 0.000 0.520 460 A N 2.004 124.517 122.820 -0.511 0.000 1.898 460 A HA 0.060 4.381 4.320 0.002 0.000 0.214 460 A C 2.366 179.794 177.584 -0.260 0.000 1.183 460 A CA 1.646 53.373 52.037 -0.517 0.000 0.622 460 A CB -1.435 17.588 19.000 0.038 0.000 0.824 460 A HN 0.501 nan 8.150 nan 0.000 0.444 461 T N 0.885 115.390 114.554 -0.082 0.000 2.746 461 T HA -0.143 4.208 4.350 0.002 0.000 0.267 461 T C 1.808 176.427 174.700 -0.136 0.000 1.039 461 T CA 1.788 63.874 62.100 -0.023 0.000 1.142 461 T CB -0.464 68.448 68.868 0.074 0.000 0.866 461 T HN 0.538 nan 8.240 nan 0.000 0.444 462 N N 1.289 119.897 118.700 -0.152 0.000 2.166 462 N HA 0.004 4.745 4.740 0.002 0.000 0.186 462 N C 1.992 177.330 175.510 -0.287 0.000 1.019 462 N CA 1.239 54.217 53.050 -0.121 0.000 0.856 462 N CB -0.496 37.981 38.487 -0.016 0.000 0.993 462 N HN 0.429 nan 8.380 nan 0.000 0.426 463 A N 1.044 123.554 122.820 -0.516 0.000 1.845 463 A HA -0.114 4.207 4.320 0.002 0.000 0.215 463 A C 2.187 179.490 177.584 -0.468 0.000 1.195 463 A CA 1.115 52.641 52.037 -0.852 0.000 0.616 463 A CB -1.072 17.587 19.000 -0.568 0.000 0.832 463 A HN 0.310 nan 8.150 nan 0.000 0.443 464 L N -0.727 120.309 121.223 -0.312 0.000 1.941 464 L HA -0.297 4.044 4.340 0.002 0.000 0.224 464 L C 2.848 179.598 176.870 -0.200 0.000 1.081 464 L CA 2.007 56.692 54.840 -0.259 0.000 0.784 464 L CB -0.375 41.456 42.059 -0.380 0.000 0.894 464 L HN 0.350 nan 8.230 nan 0.000 0.436 465 R N 0.120 120.517 120.500 -0.172 0.000 2.133 465 R HA -0.096 4.246 4.340 0.002 0.000 0.247 465 R C 1.348 177.602 176.300 -0.077 0.000 1.151 465 R CA 1.058 57.097 56.100 -0.101 0.000 0.971 465 R CB -1.310 28.950 30.300 -0.066 0.000 0.866 465 R HN 0.419 nan 8.270 nan 0.000 0.447 469 G N 2.753 111.587 108.800 0.056 0.000 2.162 469 G HA2 -0.332 3.630 3.960 0.002 0.000 0.260 469 G HA3 -0.332 3.630 3.960 0.002 0.000 0.260 469 G C -0.100 174.850 174.900 0.084 0.000 0.976 469 G CA 0.093 45.228 45.100 0.057 0.000 0.655 469 G HN 0.604 nan 8.290 nan 0.000 0.533 470 F N 2.032 121.975 119.950 -0.011 0.000 2.602 470 F HA 0.456 4.986 4.527 0.006 0.000 0.367 470 F C -1.251 174.575 175.800 0.043 0.000 1.126 470 F CA -1.125 56.872 58.000 -0.004 0.000 1.321 470 F CB 0.592 39.563 39.000 -0.048 0.000 1.094 470 F HN -0.002 nan 8.300 nan 0.000 0.594 471 P HA 0.141 nan 4.420 nan 0.000 0.268 471 P C -1.460 175.938 177.300 0.165 0.000 1.205 471 P CA 0.340 63.309 63.100 -0.219 0.000 0.771 471 P CB 0.323 31.779 31.700 -0.407 0.000 0.858 472 F N 4.043 123.994 119.950 0.001 0.000 3.127 472 F HA 0.208 4.735 4.527 0.000 0.000 0.356 472 F C -1.152 174.686 175.800 0.064 0.000 1.208 472 F CA -0.383 57.618 58.000 0.002 0.000 1.250 472 F CB 0.175 39.227 39.000 0.087 0.000 1.581 472 F HN 0.248 nan 8.300 nan 0.000 0.691 473 Y N 5.455 125.578 120.300 -0.294 0.000 3.389 473 Y HA -0.254 4.295 4.550 -0.001 0.000 0.213 473 Y C 0.942 176.779 175.900 -0.106 0.000 1.272 473 Y CA 1.260 59.198 58.100 -0.269 0.000 1.444 473 Y CB -1.721 36.499 38.460 -0.401 0.000 1.445 473 Y HN 0.791 nan 8.280 nan 0.000 0.583 474 D N -2.727 117.716 120.400 0.071 0.000 2.876 474 D HA -0.195 4.447 4.640 0.002 0.000 0.196 474 D C 0.134 176.465 176.300 0.052 0.000 1.014 474 D CA 1.385 55.413 54.000 0.046 0.000 1.012 474 D CB -0.667 40.156 40.800 0.038 0.000 1.080 474 D HN 0.538 nan 8.370 nan 0.000 0.438 475 K N 0.714 121.168 120.400 0.091 0.000 2.427 475 K HA 0.436 4.757 4.320 0.002 0.000 0.252 475 K C -2.478 174.190 176.600 0.113 0.000 0.931 475 K CA -1.452 54.890 56.287 0.092 0.000 0.793 475 K CB 3.439 36.003 32.500 0.106 0.000 1.211 475 K HN -0.148 nan 8.250 nan 0.000 0.426 479 I N 3.018 123.555 120.570 -0.055 0.000 2.447 479 I HA 0.454 4.626 4.170 0.002 0.000 0.287 479 I C -0.165 175.894 176.117 -0.096 0.000 1.023 479 I CA -0.840 60.404 61.300 -0.094 0.000 1.083 479 I CB 2.203 40.140 38.000 -0.105 0.000 1.245 479 I HN 0.773 nan 8.210 nan 0.000 0.434 480 Q N 3.760 123.536 119.800 -0.040 0.000 2.552 480 Q HA 0.543 4.884 4.340 0.002 0.000 0.289 480 Q C -1.376 174.605 176.000 -0.032 0.000 1.097 480 Q CA -0.951 54.826 55.803 -0.042 0.000 0.812 480 Q CB 2.304 31.089 28.738 0.079 0.000 1.460 480 Q HN 0.344 nan 8.270 nan 0.000 0.452 481 Y N 0.329 120.655 120.300 0.043 0.000 2.260 481 Y HA 0.391 4.943 4.550 0.003 0.000 0.339 481 Y C 0.360 176.292 175.900 0.053 0.000 1.317 481 Y CA -0.438 57.692 58.100 0.049 0.000 1.514 481 Y CB 0.505 38.986 38.460 0.035 0.000 1.382 481 Y HN 0.633 nan 8.280 nan 0.000 0.581 482 A N 0.628 123.612 122.820 0.274 0.000 2.328 482 A HA 0.511 4.832 4.320 0.002 0.000 0.284 482 A C 1.235 178.881 177.584 0.104 0.000 1.160 482 A CA -0.121 52.030 52.037 0.190 0.000 0.818 482 A CB 0.218 19.371 19.000 0.255 0.000 1.087 482 A HN 0.901 nan 8.150 nan 0.000 0.504 483 K N 1.549 121.968 120.400 0.031 0.000 2.211 483 K HA 0.086 4.407 4.320 0.002 0.000 0.204 483 K C 0.831 177.438 176.600 0.011 0.000 1.047 483 K CA 2.205 58.491 56.287 -0.001 0.000 0.935 483 K CB -0.558 31.913 32.500 -0.048 0.000 0.728 483 K HN 0.764 nan 8.250 nan 0.000 0.452 484 T N -0.596 113.979 114.554 0.035 0.000 2.865 484 T HA 0.412 4.764 4.350 0.002 0.000 0.294 484 T C -1.481 173.234 174.700 0.024 0.000 1.119 484 T CA -0.615 61.494 62.100 0.015 0.000 1.007 484 T CB 1.722 70.591 68.868 0.002 0.000 1.225 484 T HN 0.370 nan 8.240 nan 0.000 0.515 485 D N 0.501 120.895 120.400 -0.011 0.000 2.264 485 D HA 0.440 5.082 4.640 0.002 0.000 0.249 485 D C -0.267 176.018 176.300 -0.025 0.000 1.070 485 D CA 0.135 54.119 54.000 -0.026 0.000 0.912 485 D CB 0.826 41.586 40.800 -0.067 0.000 1.193 485 D HN 0.281 nan 8.370 nan 0.000 0.427 486 S N 1.946 117.636 115.700 -0.017 0.000 2.548 486 S HA 0.034 4.505 4.470 0.002 0.000 0.277 486 S C 0.654 175.227 174.600 -0.044 0.000 1.315 486 S CA -0.694 57.486 58.200 -0.032 0.000 1.050 486 S CB 1.142 64.342 63.200 -0.001 0.000 0.918 486 S HN 0.456 nan 8.310 nan 0.000 0.497 487 D N 2.215 122.580 120.400 -0.057 0.000 2.230 487 D HA -0.216 4.426 4.640 0.002 0.000 0.189 487 D C 1.792 178.072 176.300 -0.033 0.000 1.006 487 D CA 1.925 55.897 54.000 -0.047 0.000 0.853 487 D CB -0.449 40.319 40.800 -0.053 0.000 0.959 487 D HN 0.705 nan 8.370 nan 0.000 0.449 488 I N -1.925 118.631 120.570 -0.024 0.000 2.850 488 I HA -0.117 4.054 4.170 0.002 0.000 0.266 488 I C 1.637 177.753 176.117 -0.003 0.000 1.257 488 I CA 1.053 62.348 61.300 -0.009 0.000 1.465 488 I CB -0.232 37.769 38.000 0.002 0.000 1.091 488 I HN 0.011 nan 8.210 nan 0.000 0.467 489 I N 1.203 121.762 120.570 -0.018 0.000 2.867 489 I HA 0.132 4.304 4.170 0.002 0.000 0.265 489 I C 2.612 178.692 176.117 -0.063 0.000 1.162 489 I CA 1.079 62.355 61.300 -0.039 0.000 1.471 489 I CB -1.044 36.899 38.000 -0.095 0.000 1.123 489 I HN 0.356 nan 8.210 nan 0.000 0.440 490 A N 1.359 124.146 122.820 -0.056 0.000 2.019 490 A HA -0.101 4.220 4.320 0.002 0.000 0.219 490 A C 1.728 179.292 177.584 -0.034 0.000 1.164 490 A CA 1.650 53.656 52.037 -0.051 0.000 0.644 490 A CB -0.758 18.216 19.000 -0.044 0.000 0.805 490 A HN 0.382 nan 8.150 nan 0.000 0.449 491 K N 0.000 120.386 120.400 -0.024 0.000 2.780 491 K HA 0.000 4.321 4.320 0.002 0.000 0.191 491 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 491 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 491 K HN 0.000 nan 8.250 nan 0.000 0.543