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 3cun_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 0.000 174.629 174.700 -0.119 0.000 1.109 401 T CA 0.000 62.110 62.100 0.016 0.000 1.349 401 T CB 0.000 68.912 68.868 0.073 0.000 0.612 402 R N 0.207 120.584 120.500 -0.204 0.000 2.080 402 R HA 0.122 4.464 4.340 0.003 0.000 0.362 402 R C -2.554 173.396 176.300 -0.584 0.000 1.156 402 R CA 0.372 56.304 56.100 -0.280 0.000 0.964 402 R CB -2.657 27.551 30.300 -0.153 0.000 2.865 402 R HN 0.663 nan 8.270 nan 0.000 0.490 403 P HA 0.067 nan 4.420 nan 0.000 0.260 403 P C -0.373 176.629 177.300 -0.496 0.000 1.172 403 P CA -0.015 62.443 63.100 -1.071 0.000 0.760 403 P CB 0.563 31.990 31.700 -0.455 0.000 0.773 404 N N 1.453 120.011 118.700 -0.238 0.000 2.328 404 N HA 0.139 4.880 4.740 0.003 0.000 0.299 404 N C 0.923 176.537 175.510 0.174 0.000 1.179 404 N CA -0.515 52.570 53.050 0.058 0.000 0.793 404 N CB 0.963 39.539 38.487 0.149 0.000 1.366 404 N HN 0.384 nan 8.380 nan 0.000 0.493 405 H N 0.154 119.310 119.070 0.143 0.000 2.423 405 H HA 0.023 4.581 4.556 0.002 0.000 0.297 405 H C -0.009 175.436 175.328 0.194 0.000 1.075 405 H CA 1.125 57.270 56.048 0.162 0.000 1.342 405 H CB 0.545 30.369 29.762 0.104 0.000 1.395 405 H HN 0.358 nan 8.280 nan 0.000 0.530 406 T N 2.052 116.777 114.554 0.286 0.000 2.867 406 T HA 0.451 4.802 4.350 0.003 0.000 0.282 406 T C 0.403 175.231 174.700 0.213 0.000 1.000 406 T CA -0.628 61.599 62.100 0.212 0.000 1.042 406 T CB 1.589 70.577 68.868 0.201 0.000 0.973 406 T HN 0.181 nan 8.240 nan 0.000 0.465 407 I N 0.725 121.355 120.570 0.100 0.000 2.441 407 I HA 0.666 4.837 4.170 0.003 0.000 0.295 407 I C -1.177 174.912 176.117 -0.046 0.000 0.994 407 I CA -1.331 59.977 61.300 0.014 0.000 1.144 407 I CB 1.403 39.347 38.000 -0.092 0.000 1.314 407 I HN 0.582 nan 8.210 nan 0.000 0.445 408 Y N 7.201 127.368 120.300 -0.222 0.000 2.356 408 Y HA 0.716 5.267 4.550 0.002 0.000 0.334 408 Y C -1.172 174.522 175.900 -0.343 0.000 0.958 408 Y CA -0.949 56.888 58.100 -0.437 0.000 1.196 408 Y CB 0.987 39.170 38.460 -0.462 0.000 1.137 408 Y HN 0.545 nan 8.280 nan 0.000 0.485 409 I N 7.098 127.254 120.570 -0.691 0.000 2.377 409 I HA 0.413 4.584 4.170 0.003 0.000 0.293 409 I C -0.800 174.873 176.117 -0.739 0.000 0.987 409 I CA -0.722 60.251 61.300 -0.545 0.000 1.185 409 I CB 1.601 39.376 38.000 -0.375 0.000 1.341 409 I HN 0.771 nan 8.210 nan 0.000 0.455 410 N N 3.335 121.711 118.700 -0.541 0.000 2.405 410 N HA 0.534 5.275 4.740 0.003 0.000 0.285 410 N C -0.368 175.055 175.510 -0.144 0.000 1.262 410 N CA -0.847 51.962 53.050 -0.401 0.000 0.773 410 N CB 1.496 39.761 38.487 -0.370 0.000 1.490 410 N HN 0.591 nan 8.380 nan 0.000 0.486 411 N N -0.720 117.941 118.700 -0.066 0.000 3.038 411 N HA -0.117 4.624 4.740 0.003 0.000 0.247 411 N C -2.038 173.508 175.510 0.059 0.000 1.106 411 N CA 0.247 53.301 53.050 0.007 0.000 0.672 411 N CB -1.246 37.249 38.487 0.014 0.000 1.022 411 N HN 0.613 nan 8.380 nan 0.000 0.565 412 L N 0.457 121.723 121.223 0.071 0.000 2.322 412 L HA 0.453 4.795 4.340 0.003 0.000 0.281 412 L C 0.890 177.850 176.870 0.149 0.000 1.014 412 L CA -1.017 53.930 54.840 0.178 0.000 0.815 412 L CB 1.360 43.532 42.059 0.188 0.000 1.247 412 L HN 0.241 nan 8.230 nan 0.000 0.421 413 N N 2.704 121.513 118.700 0.181 0.000 2.291 413 N HA -0.126 4.616 4.740 0.003 0.000 0.281 413 N C 0.837 176.382 175.510 0.058 0.000 1.388 413 N CA 0.563 53.673 53.050 0.099 0.000 0.920 413 N CB 0.511 39.052 38.487 0.091 0.000 1.276 413 N HN 0.663 nan 8.380 nan 0.000 0.493 414 E N 2.978 123.198 120.200 0.034 0.000 2.333 414 E HA -0.226 4.125 4.350 0.003 0.000 0.198 414 E C 1.879 178.476 176.600 -0.006 0.000 1.007 414 E CA 1.399 57.811 56.400 0.021 0.000 0.845 414 E CB 0.046 29.756 29.700 0.018 0.000 0.766 414 E HN 0.759 nan 8.360 nan 0.000 0.507 415 K N 1.152 121.529 120.400 -0.038 0.000 2.026 415 K HA -0.104 4.218 4.320 0.003 0.000 0.208 415 K C 1.050 177.596 176.600 -0.090 0.000 1.048 415 K CA 1.133 57.379 56.287 -0.068 0.000 0.929 415 K CB -0.905 31.536 32.500 -0.097 0.000 0.713 415 K HN -0.051 nan 8.250 nan 0.000 0.439 416 I N 1.867 122.354 120.570 -0.138 0.000 2.775 416 I HA 0.257 4.428 4.170 0.003 0.000 0.290 416 I C 0.938 177.036 176.117 -0.033 0.000 1.203 416 I CA 0.229 61.444 61.300 -0.142 0.000 1.433 416 I CB 0.460 38.356 38.000 -0.172 0.000 1.354 416 I HN 0.494 nan 8.210 nan 0.000 0.579 417 K N 5.702 126.089 120.400 -0.021 0.000 2.098 417 K HA 0.297 4.618 4.320 0.003 0.000 0.261 417 K C 1.111 177.736 176.600 0.041 0.000 0.987 417 K CA -0.251 56.042 56.287 0.010 0.000 0.916 417 K CB 0.405 32.905 32.500 0.000 0.000 1.039 417 K HN 0.745 nan 8.250 nan 0.000 0.455 418 K N 0.688 121.115 120.400 0.046 0.000 2.008 418 K HA -0.344 3.977 4.320 0.003 0.000 0.231 418 K C 1.400 178.043 176.600 0.071 0.000 1.031 418 K CA 2.968 59.291 56.287 0.059 0.000 0.995 418 K CB -0.371 32.157 32.500 0.046 0.000 0.747 418 K HN 0.878 nan 8.250 nan 0.000 0.447 419 D N -0.429 120.004 120.400 0.055 0.000 2.172 419 D HA -0.233 4.408 4.640 0.003 0.000 0.196 419 D C 2.140 178.488 176.300 0.079 0.000 0.999 419 D CA 2.163 56.197 54.000 0.056 0.000 0.856 419 D CB -0.509 40.313 40.800 0.038 0.000 0.934 419 D HN 0.716 nan 8.370 nan 0.000 0.453 420 E N 0.977 121.230 120.200 0.089 0.000 2.112 420 E HA -0.032 4.320 4.350 0.003 0.000 0.190 420 E C 2.043 178.765 176.600 0.204 0.000 0.979 420 E CA 0.229 56.705 56.400 0.127 0.000 0.814 420 E CB -0.806 28.953 29.700 0.098 0.000 0.762 420 E HN 0.086 nan 8.360 nan 0.000 0.460 421 L N 0.778 122.125 121.223 0.206 0.000 2.127 421 L HA -0.109 4.232 4.340 0.003 0.000 0.211 421 L C 2.140 179.157 176.870 0.245 0.000 1.089 421 L CA 1.976 56.984 54.840 0.281 0.000 0.757 421 L CB -0.300 41.891 42.059 0.220 0.000 0.899 421 L HN 0.263 nan 8.230 nan 0.000 0.434 422 K N -0.639 119.866 120.400 0.176 0.000 2.021 422 K HA -0.104 4.218 4.320 0.003 0.000 0.205 422 K C 2.257 178.973 176.600 0.193 0.000 1.047 422 K CA 1.432 57.816 56.287 0.162 0.000 0.943 422 K CB -0.222 32.349 32.500 0.118 0.000 0.725 422 K HN 0.309 nan 8.250 nan 0.000 0.439 423 K N 1.386 121.881 120.400 0.157 0.000 2.032 423 K HA -0.156 4.165 4.320 0.003 0.000 0.209 423 K C 2.122 178.840 176.600 0.197 0.000 1.048 423 K CA 2.167 58.540 56.287 0.143 0.000 0.927 423 K CB -1.290 31.268 32.500 0.098 0.000 0.712 423 K HN 0.152 nan 8.250 nan 0.000 0.441 424 S N 0.076 115.914 115.700 0.230 0.000 2.356 424 S HA -0.068 4.403 4.470 0.003 0.000 0.223 424 S C 2.103 176.866 174.600 0.272 0.000 1.032 424 S CA 1.372 59.734 58.200 0.271 0.000 1.005 424 S CB -0.330 63.083 63.200 0.355 0.000 0.867 424 S HN 0.476 nan 8.310 nan 0.000 0.449 425 L N 0.195 121.589 121.223 0.286 0.000 2.012 425 L HA -0.145 4.196 4.340 0.003 0.000 0.210 425 L C 2.477 179.502 176.870 0.259 0.000 1.073 425 L CA 2.056 57.025 54.840 0.214 0.000 0.748 425 L CB -0.685 41.463 42.059 0.149 0.000 0.891 425 L HN 0.479 nan 8.230 nan 0.000 0.431 426 H N -0.483 118.676 119.070 0.149 0.000 2.319 426 H HA -0.225 4.333 4.556 0.002 0.000 0.297 426 H C 2.113 177.513 175.328 0.120 0.000 1.097 426 H CA 1.814 57.938 56.048 0.127 0.000 1.285 426 H CB 0.058 29.869 29.762 0.081 0.000 1.368 426 H HN 0.380 nan 8.280 nan 0.000 0.495 427 A N -0.257 122.714 122.820 0.253 0.000 2.125 427 A HA -0.071 4.251 4.320 0.003 0.000 0.219 427 A C 2.253 179.856 177.584 0.031 0.000 1.156 427 A CA 1.352 53.473 52.037 0.139 0.000 0.671 427 A CB -0.417 18.647 19.000 0.107 0.000 0.794 427 A HN 0.533 nan 8.150 nan 0.000 0.459 428 I N -2.924 117.641 120.570 -0.007 0.000 2.729 428 I HA 0.010 4.182 4.170 0.003 0.000 0.256 428 I C 1.656 177.675 176.117 -0.163 0.000 1.115 428 I CA 0.664 61.840 61.300 -0.206 0.000 1.446 428 I CB -0.096 37.632 38.000 -0.455 0.000 1.176 428 I HN 0.267 nan 8.210 nan 0.000 0.446 429 F N 1.094 121.119 119.950 0.125 0.000 2.615 429 F HA -0.074 4.453 4.527 0.001 0.000 0.297 429 F C 2.665 178.677 175.800 0.354 0.000 1.124 429 F CA 0.783 58.996 58.000 0.355 0.000 1.451 429 F CB -0.404 38.694 39.000 0.163 0.000 1.103 429 F HN 0.057 nan 8.300 nan 0.000 0.569 430 S N -0.090 115.738 115.700 0.212 0.000 2.603 430 S HA -0.031 4.441 4.470 0.003 0.000 0.229 430 S C 1.744 176.387 174.600 0.072 0.000 0.972 430 S CA 0.171 58.452 58.200 0.135 0.000 0.935 430 S CB -0.382 62.887 63.200 0.116 0.000 0.769 430 S HN 0.349 nan 8.310 nan 0.000 0.536 431 R N -0.292 120.170 120.500 -0.063 0.000 2.276 431 R HA 0.214 4.556 4.340 0.003 0.000 0.196 431 R C 0.208 176.144 176.300 -0.607 0.000 0.961 431 R CA 0.497 56.355 56.100 -0.404 0.000 1.024 431 R CB -0.241 29.636 30.300 -0.705 0.000 0.940 431 R HN 0.557 nan 8.270 nan 0.000 0.480 432 F N -0.237 119.696 119.950 -0.028 0.000 2.678 432 F HA 0.374 4.903 4.527 0.003 0.000 0.305 432 F C 1.165 176.861 175.800 -0.174 0.000 1.090 432 F CA -0.000 57.912 58.000 -0.146 0.000 1.272 432 F CB 1.180 40.015 39.000 -0.274 0.000 1.060 432 F HN 0.037 nan 8.300 nan 0.000 0.576 433 G N -0.436 108.436 108.800 0.120 0.000 2.352 433 G HA2 0.396 4.358 3.960 0.003 0.000 0.283 433 G HA3 0.396 4.358 3.960 0.003 0.000 0.283 433 G C -1.568 173.490 174.900 0.263 0.000 1.308 433 G CA -0.436 44.748 45.100 0.139 0.000 0.892 433 G HN 0.156 nan 8.290 nan 0.000 0.504 434 Q N -0.680 119.270 119.800 0.251 0.000 2.261 434 Q HA 0.740 5.082 4.340 0.003 0.000 0.252 434 Q C 0.093 176.243 176.000 0.251 0.000 0.915 434 Q CA -0.297 55.633 55.803 0.212 0.000 0.915 434 Q CB 0.969 29.796 28.738 0.148 0.000 1.204 434 Q HN 0.834 nan 8.270 nan 0.000 0.421 435 I N 3.511 124.150 120.570 0.114 0.000 2.328 435 I HA 0.182 4.353 4.170 0.003 0.000 0.287 435 I C 0.922 177.036 176.117 -0.005 0.000 1.012 435 I CA -0.350 60.914 61.300 -0.058 0.000 1.195 435 I CB 1.457 39.281 38.000 -0.294 0.000 1.350 435 I HN 0.778 nan 8.210 nan 0.000 0.464 436 L N 4.172 125.386 121.223 -0.014 0.000 2.313 436 L HA 0.119 4.461 4.340 0.003 0.000 0.214 436 L C 0.083 176.948 176.870 -0.009 0.000 1.119 436 L CA 0.912 55.754 54.840 0.004 0.000 0.809 436 L CB -0.328 41.728 42.059 -0.006 0.000 0.933 436 L HN 0.654 nan 8.230 nan 0.000 0.449 437 D N -1.718 118.650 120.400 -0.053 0.000 2.912 437 D HA 0.380 5.021 4.640 0.003 0.000 0.263 437 D C -1.486 174.765 176.300 -0.082 0.000 1.152 437 D CA -0.435 53.544 54.000 -0.035 0.000 0.728 437 D CB 1.394 42.179 40.800 -0.026 0.000 1.337 437 D HN -0.125 nan 8.370 nan 0.000 0.435 438 I N 2.219 122.772 120.570 -0.028 0.000 2.468 438 I HA 0.368 4.539 4.170 0.003 0.000 0.284 438 I C -1.015 175.115 176.117 0.022 0.000 1.038 438 I CA -0.750 60.530 61.300 -0.033 0.000 1.083 438 I CB 1.311 39.307 38.000 -0.006 0.000 1.223 438 I HN 0.165 nan 8.210 nan 0.000 0.443 439 L N 7.675 128.929 121.223 0.053 0.000 2.295 439 L HA 0.658 5.000 4.340 0.003 0.000 0.285 439 L C -0.307 176.647 176.870 0.140 0.000 1.035 439 L CA -0.677 54.206 54.840 0.073 0.000 0.806 439 L CB 1.681 43.744 42.059 0.006 0.000 1.214 439 L HN 0.228 nan 8.230 nan 0.000 0.426 440 V N 1.405 121.380 119.914 0.102 0.000 2.655 440 V HA 0.549 4.670 4.120 0.003 0.000 0.301 440 V C -0.582 175.563 176.094 0.085 0.000 1.082 440 V CA -0.494 61.869 62.300 0.105 0.000 0.899 440 V CB 1.956 33.830 31.823 0.086 0.000 1.014 440 V HN 0.735 nan 8.190 nan 0.000 0.429 441 S N 3.466 119.223 115.700 0.095 0.000 2.502 441 S HA 0.691 5.163 4.470 0.003 0.000 0.304 441 S C 0.756 175.395 174.600 0.064 0.000 1.097 441 S CA 0.146 58.389 58.200 0.072 0.000 1.045 441 S CB 1.669 64.915 63.200 0.075 0.000 1.019 441 S HN 1.045 nan 8.310 nan 0.000 0.481 442 R N 2.609 123.138 120.500 0.049 0.000 2.363 442 R HA 0.407 4.748 4.340 0.003 0.000 0.236 442 R C 1.133 177.456 176.300 0.038 0.000 0.966 442 R CA 0.586 56.711 56.100 0.041 0.000 1.100 442 R CB -1.173 29.147 30.300 0.032 0.000 1.125 442 R HN 0.730 nan 8.270 nan 0.000 0.514 443 S N -0.481 115.244 115.700 0.043 0.000 2.658 443 S HA 0.107 4.578 4.470 0.003 0.000 0.249 443 S C 1.502 176.126 174.600 0.039 0.000 1.363 443 S CA 0.331 58.554 58.200 0.039 0.000 0.964 443 S CB 0.274 63.501 63.200 0.044 0.000 0.973 443 S HN 0.505 nan 8.310 nan 0.000 0.588 444 L N 1.131 122.376 121.223 0.036 0.000 2.044 444 L HA 0.239 4.581 4.340 0.003 0.000 0.205 444 L C 0.935 177.831 176.870 0.043 0.000 1.075 444 L CA 1.633 56.493 54.840 0.034 0.000 0.747 444 L CB -0.602 41.474 42.059 0.028 0.000 0.903 444 L HN 0.485 nan 8.230 nan 0.000 0.435 448 G N 0.759 109.572 108.800 0.022 0.000 2.219 448 G HA2 -0.361 3.601 3.960 0.003 0.000 0.271 448 G HA3 -0.361 3.601 3.960 0.003 0.000 0.271 448 G C -0.015 174.853 174.900 -0.054 0.000 0.991 448 G CA 1.584 46.693 45.100 0.014 0.000 0.685 448 G HN 0.646 nan 8.290 nan 0.000 0.531 449 Q N -1.339 118.403 119.800 -0.098 0.000 2.433 449 Q HA 0.855 5.196 4.340 0.003 0.000 0.279 449 Q C -0.651 175.217 176.000 -0.220 0.000 1.105 449 Q CA -0.619 55.013 55.803 -0.285 0.000 0.815 449 Q CB 2.438 30.935 28.738 -0.403 0.000 1.403 449 Q HN 1.425 nan 8.270 nan 0.000 0.435 450 A N 1.158 123.743 122.820 -0.392 0.000 2.594 450 A HA 0.667 4.988 4.320 0.003 0.000 0.296 450 A C -1.895 175.481 177.584 -0.347 0.000 1.061 450 A CA -0.710 51.214 52.037 -0.189 0.000 0.689 450 A CB 1.098 20.044 19.000 -0.090 0.000 1.280 450 A HN 0.538 nan 8.150 nan 0.000 0.406 451 F N 0.397 120.276 119.950 -0.117 0.000 2.470 451 F HA 0.722 5.252 4.527 0.005 0.000 0.329 451 F C 0.205 175.877 175.800 -0.212 0.000 1.072 451 F CA -0.926 57.006 58.000 -0.112 0.000 0.989 451 F CB 2.191 41.180 39.000 -0.019 0.000 1.193 451 F HN 0.298 nan 8.300 nan 0.000 0.481 452 V N 3.598 123.441 119.914 -0.118 0.000 2.577 452 V HA 0.427 4.548 4.120 0.003 0.000 0.303 452 V C -0.426 175.471 176.094 -0.328 0.000 1.042 452 V CA -0.798 61.290 62.300 -0.353 0.000 0.872 452 V CB 2.008 33.395 31.823 -0.727 0.000 0.998 452 V HN 0.537 nan 8.190 nan 0.000 0.423 453 I N 4.670 125.068 120.570 -0.286 0.000 2.330 453 I HA 0.437 4.609 4.170 0.003 0.000 0.286 453 I C -0.413 175.596 176.117 -0.180 0.000 1.025 453 I CA -0.136 61.080 61.300 -0.140 0.000 1.197 453 I CB 0.487 38.460 38.000 -0.046 0.000 1.358 453 I HN 0.346 nan 8.210 nan 0.000 0.467 454 F N 4.873 124.884 119.950 0.101 0.000 2.375 454 F HA 0.277 4.805 4.527 0.001 0.000 0.313 454 F C 1.603 177.519 175.800 0.194 0.000 1.176 454 F CA -0.235 57.835 58.000 0.117 0.000 1.142 454 F CB 0.612 39.676 39.000 0.106 0.000 1.275 454 F HN 0.389 nan 8.300 nan 0.000 0.544 455 K N 0.669 121.305 120.400 0.394 0.000 2.361 455 K HA 0.143 4.464 4.320 0.003 0.000 0.194 455 K C -0.270 176.535 176.600 0.341 0.000 1.032 455 K CA 0.650 57.112 56.287 0.292 0.000 1.048 455 K CB 0.130 32.738 32.500 0.180 0.000 0.842 455 K HN 0.725 nan 8.250 nan 0.000 0.526 456 E N 0.572 120.939 120.200 0.278 0.000 2.191 456 E HA 0.325 4.676 4.350 0.003 0.000 0.263 456 E C 0.615 177.214 176.600 -0.000 0.000 0.881 456 E CA -0.373 56.103 56.400 0.127 0.000 0.757 456 E CB 1.377 31.118 29.700 0.067 0.000 1.147 456 E HN -0.092 nan 8.360 nan 0.000 0.414 457 V N 1.396 121.179 119.914 -0.217 0.000 2.594 457 V HA -0.229 3.892 4.120 0.003 0.000 0.253 457 V C 2.481 178.528 176.094 -0.079 0.000 1.069 457 V CA 2.624 64.773 62.300 -0.253 0.000 1.082 457 V CB -0.512 31.093 31.823 -0.364 0.000 0.680 457 V HN 0.847 nan 8.190 nan 0.000 0.469 458 S N 0.720 116.380 115.700 -0.067 0.000 2.436 458 S HA -0.123 4.348 4.470 0.003 0.000 0.228 458 S C 2.048 176.601 174.600 -0.077 0.000 1.014 458 S CA 1.068 59.241 58.200 -0.045 0.000 0.950 458 S CB -0.349 62.832 63.200 -0.031 0.000 0.784 458 S HN 0.726 nan 8.310 nan 0.000 0.504 459 S N 2.083 117.715 115.700 -0.113 0.000 2.446 459 S HA 0.331 4.802 4.470 0.003 0.000 0.225 459 S C 1.971 176.261 174.600 -0.517 0.000 1.016 459 S CA 0.346 58.415 58.200 -0.219 0.000 0.943 459 S CB -0.474 62.629 63.200 -0.162 0.000 0.786 459 S HN 0.591 nan 8.310 nan 0.000 0.508 460 A N 1.905 124.498 122.820 -0.378 0.000 1.929 460 A HA 0.047 4.368 4.320 0.003 0.000 0.216 460 A C 2.354 179.825 177.584 -0.189 0.000 1.176 460 A CA 1.823 53.677 52.037 -0.305 0.000 0.628 460 A CB -1.593 17.549 19.000 0.237 0.000 0.816 460 A HN 0.515 nan 8.150 nan 0.000 0.444 461 T N 0.743 115.251 114.554 -0.076 0.000 2.684 461 T HA -0.185 4.167 4.350 0.003 0.000 0.267 461 T C 1.826 176.426 174.700 -0.167 0.000 1.036 461 T CA 1.784 63.861 62.100 -0.039 0.000 1.148 461 T CB -0.525 68.379 68.868 0.060 0.000 0.863 461 T HN 0.586 nan 8.240 nan 0.000 0.436 462 N N 1.377 119.963 118.700 -0.191 0.000 2.020 462 N HA -0.168 4.574 4.740 0.003 0.000 0.200 462 N C 2.105 177.357 175.510 -0.430 0.000 1.054 462 N CA 1.827 54.749 53.050 -0.213 0.000 0.874 462 N CB -0.883 37.539 38.487 -0.108 0.000 1.075 462 N HN 0.389 nan 8.380 nan 0.000 0.446 463 A N 0.960 123.342 122.820 -0.730 0.000 1.944 463 A HA -0.266 4.056 4.320 0.003 0.000 0.222 463 A C 2.212 179.529 177.584 -0.445 0.000 1.237 463 A CA 1.929 53.388 52.037 -0.963 0.000 0.668 463 A CB -1.211 17.623 19.000 -0.277 0.000 0.830 463 A HN 0.396 nan 8.150 nan 0.000 0.471 464 L N -1.545 119.503 121.223 -0.292 0.000 1.921 464 L HA -0.240 4.101 4.340 0.003 0.000 0.219 464 L C 2.821 179.571 176.870 -0.200 0.000 1.081 464 L CA 1.773 56.468 54.840 -0.242 0.000 0.771 464 L CB -0.443 41.393 42.059 -0.372 0.000 0.888 464 L HN 0.361 nan 8.230 nan 0.000 0.433 465 R N 0.597 120.990 120.500 -0.178 0.000 2.224 465 R HA -0.188 4.154 4.340 0.003 0.000 0.251 465 R C 1.462 177.710 176.300 -0.088 0.000 1.123 465 R CA 1.523 57.558 56.100 -0.108 0.000 0.944 465 R CB -1.922 28.331 30.300 -0.078 0.000 0.910 465 R HN 0.628 nan 8.270 nan 0.000 0.440 469 G N 3.039 111.869 108.800 0.049 0.000 2.317 469 G HA2 -0.315 3.646 3.960 0.003 0.000 0.227 469 G HA3 -0.315 3.646 3.960 0.003 0.000 0.227 469 G C 0.051 174.999 174.900 0.081 0.000 1.042 469 G CA -0.220 44.911 45.100 0.051 0.000 0.623 469 G HN 0.790 nan 8.290 nan 0.000 0.509 470 F N 4.000 123.936 119.950 -0.023 0.000 2.613 470 F HA 0.357 4.887 4.527 0.005 0.000 0.373 470 F C -1.189 174.629 175.800 0.029 0.000 1.085 470 F CA 0.228 58.220 58.000 -0.013 0.000 1.309 470 F CB 0.437 39.406 39.000 -0.053 0.000 0.986 470 F HN 0.127 nan 8.300 nan 0.000 0.592 471 P HA 0.149 nan 4.420 nan 0.000 0.272 471 P C -1.340 176.128 177.300 0.281 0.000 1.223 471 P CA 0.191 63.230 63.100 -0.101 0.000 0.784 471 P CB 0.378 31.902 31.700 -0.294 0.000 0.923 472 F N 3.393 123.365 119.950 0.036 0.000 3.588 472 F HA 0.223 4.750 4.527 0.000 0.000 0.396 472 F C -1.202 174.621 175.800 0.038 0.000 1.213 472 F CA -0.333 57.659 58.000 -0.013 0.000 1.387 472 F CB 0.018 39.025 39.000 0.012 0.000 2.059 472 F HN 0.226 nan 8.300 nan 0.000 0.754 473 Y N 4.815 124.979 120.300 -0.226 0.000 3.380 473 Y HA -0.243 4.307 4.550 -0.000 0.000 0.211 473 Y C 0.970 176.819 175.900 -0.085 0.000 1.394 473 Y CA 0.955 58.922 58.100 -0.222 0.000 1.479 473 Y CB -1.865 36.386 38.460 -0.349 0.000 1.483 473 Y HN 0.780 nan 8.280 nan 0.000 0.566 474 D N -2.775 117.685 120.400 0.099 0.000 2.653 474 D HA -0.207 4.434 4.640 0.003 0.000 0.184 474 D C 0.174 176.509 176.300 0.059 0.000 0.993 474 D CA 1.533 55.567 54.000 0.058 0.000 1.027 474 D CB -0.549 40.276 40.800 0.042 0.000 1.089 474 D HN 0.526 nan 8.370 nan 0.000 0.447 475 K N 1.498 121.956 120.400 0.097 0.000 2.244 475 K HA 0.417 4.739 4.320 0.003 0.000 0.260 475 K C -2.306 174.361 176.600 0.112 0.000 0.951 475 K CA -1.443 54.900 56.287 0.094 0.000 0.826 475 K CB 2.902 35.467 32.500 0.108 0.000 1.108 475 K HN -0.043 nan 8.250 nan 0.000 0.433 479 I N 4.051 124.593 120.570 -0.048 0.000 2.569 479 I HA 0.447 4.619 4.170 0.003 0.000 0.296 479 I C -0.673 175.401 176.117 -0.071 0.000 1.028 479 I CA -0.693 60.558 61.300 -0.082 0.000 1.082 479 I CB 2.215 40.164 38.000 -0.085 0.000 1.264 479 I HN 0.625 nan 8.210 nan 0.000 0.429 480 Q N 3.868 123.632 119.800 -0.060 0.000 2.527 480 Q HA 0.433 4.774 4.340 0.003 0.000 0.280 480 Q C -1.750 174.231 176.000 -0.031 0.000 0.977 480 Q CA -1.036 54.734 55.803 -0.055 0.000 0.837 480 Q CB 1.341 30.113 28.738 0.057 0.000 1.454 480 Q HN 0.386 nan 8.270 nan 0.000 0.387 481 Y N 0.863 121.185 120.300 0.037 0.000 2.546 481 Y HA 0.275 4.827 4.550 0.003 0.000 0.351 481 Y C 0.821 176.746 175.900 0.042 0.000 1.266 481 Y CA 0.748 58.873 58.100 0.041 0.000 1.487 481 Y CB 0.462 38.936 38.460 0.023 0.000 1.365 481 Y HN 0.729 nan 8.280 nan 0.000 0.642 482 A N 2.221 125.197 122.820 0.260 0.000 2.362 482 A HA 0.214 4.535 4.320 0.003 0.000 0.276 482 A C 1.061 178.712 177.584 0.112 0.000 1.153 482 A CA -0.681 51.468 52.037 0.187 0.000 0.813 482 A CB 0.219 19.382 19.000 0.273 0.000 1.081 482 A HN 0.946 nan 8.150 nan 0.000 0.507 483 K N 0.780 121.199 120.400 0.031 0.000 2.281 483 K HA -0.079 4.243 4.320 0.003 0.000 0.203 483 K C 0.261 176.874 176.600 0.023 0.000 1.046 483 K CA 1.516 57.807 56.287 0.007 0.000 0.938 483 K CB -0.069 32.410 32.500 -0.036 0.000 0.737 483 K HN 0.727 nan 8.250 nan 0.000 0.458 484 T N -0.427 114.155 114.554 0.047 0.000 2.907 484 T HA 0.138 4.490 4.350 0.003 0.000 0.290 484 T C -1.263 173.470 174.700 0.055 0.000 1.066 484 T CA -0.886 61.235 62.100 0.035 0.000 1.012 484 T CB 2.024 70.902 68.868 0.016 0.000 1.184 484 T HN -0.064 nan 8.240 nan 0.000 0.522 485 D N 0.612 121.033 120.400 0.036 0.000 2.302 485 D HA 0.392 5.033 4.640 0.003 0.000 0.248 485 D C -0.128 176.180 176.300 0.014 0.000 1.094 485 D CA 0.172 54.199 54.000 0.045 0.000 0.897 485 D CB 0.746 41.566 40.800 0.033 0.000 1.200 485 D HN 0.271 nan 8.370 nan 0.000 0.429 486 S N 2.136 117.845 115.700 0.015 0.000 2.576 486 S HA 0.009 4.481 4.470 0.003 0.000 0.276 486 S C 0.744 175.315 174.600 -0.049 0.000 1.339 486 S CA -0.712 57.465 58.200 -0.038 0.000 1.039 486 S CB 1.083 64.263 63.200 -0.034 0.000 0.902 486 S HN 0.496 nan 8.310 nan 0.000 0.516 487 D N 1.785 122.143 120.400 -0.069 0.000 2.127 487 D HA -0.176 4.465 4.640 0.003 0.000 0.190 487 D C 1.867 178.136 176.300 -0.053 0.000 1.000 487 D CA 1.666 55.631 54.000 -0.058 0.000 0.839 487 D CB -0.429 40.332 40.800 -0.064 0.000 0.955 487 D HN 0.663 nan 8.370 nan 0.000 0.446 488 I N -1.676 118.860 120.570 -0.057 0.000 2.657 488 I HA -0.138 4.033 4.170 0.003 0.000 0.261 488 I C 1.692 177.766 176.117 -0.072 0.000 1.212 488 I CA 1.145 62.411 61.300 -0.056 0.000 1.453 488 I CB -0.277 37.691 38.000 -0.053 0.000 1.092 488 I HN -0.021 nan 8.210 nan 0.000 0.452 489 I N 1.059 121.581 120.570 -0.080 0.000 3.427 489 I HA 0.133 4.304 4.170 0.003 0.000 0.288 489 I C 2.549 178.622 176.117 -0.074 0.000 1.249 489 I CA 0.974 62.202 61.300 -0.120 0.000 1.421 489 I CB -0.937 36.977 38.000 -0.143 0.000 1.086 489 I HN 0.378 nan 8.210 nan 0.000 0.448 490 A N 1.218 124.010 122.820 -0.046 0.000 1.898 490 A HA -0.086 4.235 4.320 0.003 0.000 0.216 490 A C 1.843 179.409 177.584 -0.030 0.000 1.181 490 A CA 1.661 53.681 52.037 -0.029 0.000 0.620 490 A CB -0.628 18.357 19.000 -0.026 0.000 0.819 490 A HN 0.347 nan 8.150 nan 0.000 0.442 491 K N 0.000 120.379 120.400 -0.036 0.000 2.780 491 K HA 0.000 4.322 4.320 0.003 0.000 0.191 491 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 491 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 491 K HN 0.000 nan 8.250 nan 0.000 0.543