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 1b0r_1_B DATA FIRST_RESID 400 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 400 M HA 0.000 nan 4.480 nan 0.000 0.227 400 M C 0.000 176.293 176.300 -0.012 0.000 1.140 400 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 400 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 401 I N 1.775 122.317 120.570 -0.046 0.000 2.352 401 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 401 I C -0.018 176.125 176.117 0.043 0.000 1.036 401 I CA -0.145 61.138 61.300 -0.028 0.000 1.336 401 I CB 1.350 39.301 38.000 -0.081 0.000 1.407 401 I HN 0.536 nan 8.210 nan 0.000 0.497 402 Q N 6.762 126.618 119.800 0.094 0.000 2.241 402 Q HA 0.549 4.889 4.340 -0.000 0.000 0.254 402 Q C -0.971 175.138 176.000 0.181 0.000 0.917 402 Q CA -0.727 55.182 55.803 0.177 0.000 0.919 402 Q CB 1.819 30.643 28.738 0.143 0.000 1.237 402 Q HN 0.540 nan 8.270 nan 0.000 0.434 403 R N 1.152 121.808 120.500 0.261 0.000 2.538 403 R HA 0.307 4.647 4.340 -0.000 0.000 0.292 403 R C -0.804 175.611 176.300 0.191 0.000 1.008 403 R CA -0.607 55.613 56.100 0.199 0.000 0.896 403 R CB 1.673 32.085 30.300 0.186 0.000 1.187 403 R HN 0.640 nan 8.270 nan 0.000 0.440 404 T N 0.922 115.554 114.554 0.131 0.000 2.918 404 T HA 0.245 4.595 4.350 -0.000 0.000 0.302 404 T C -1.819 172.901 174.700 0.033 0.000 1.045 404 T CA -1.366 60.778 62.100 0.074 0.000 1.114 404 T CB 0.703 69.610 68.868 0.064 0.000 0.965 404 T HN 0.306 nan 8.240 nan 0.000 0.540 405 P HA 0.282 nan 4.420 nan 0.000 0.274 405 P C -0.893 176.402 177.300 -0.008 0.000 1.237 405 P CA -0.685 62.387 63.100 -0.046 0.000 0.793 405 P CB 0.778 32.237 31.700 -0.401 0.000 0.977 406 K N 1.908 122.329 120.400 0.036 0.000 2.206 406 K HA 0.580 4.899 4.320 -0.000 0.000 0.264 406 K C -0.190 176.423 176.600 0.022 0.000 0.967 406 K CA -0.639 55.670 56.287 0.037 0.000 0.844 406 K CB 1.322 33.860 32.500 0.063 0.000 1.099 406 K HN 0.413 nan 8.250 nan 0.000 0.441 407 I N 2.412 123.002 120.570 0.033 0.000 2.404 407 I HA 0.226 4.396 4.170 -0.000 0.000 0.293 407 I C -0.334 175.855 176.117 0.120 0.000 0.992 407 I CA -0.787 60.545 61.300 0.054 0.000 1.149 407 I CB 1.643 39.656 38.000 0.022 0.000 1.315 407 I HN 0.390 nan 8.210 nan 0.000 0.446 408 Q N 5.788 125.712 119.800 0.207 0.000 2.394 408 Q HA 0.390 4.730 4.340 -0.000 0.000 0.261 408 Q C -1.246 175.037 176.000 0.472 0.000 1.023 408 Q CA -0.583 55.386 55.803 0.277 0.000 0.720 408 Q CB 2.946 31.808 28.738 0.207 0.000 1.241 408 Q HN 0.480 nan 8.270 nan 0.000 0.483 409 V N 4.173 124.318 119.914 0.385 0.000 2.348 409 V HA 0.464 4.584 4.120 -0.000 0.000 0.270 409 V C -0.646 175.754 176.094 0.511 0.000 1.037 409 V CA -0.542 61.959 62.300 0.336 0.000 0.872 409 V CB -0.762 31.211 31.823 0.249 0.000 1.002 409 V HN 0.606 nan 8.190 nan 0.000 0.464 410 Y N 1.871 122.231 120.300 0.100 0.000 2.705 410 Y HA 0.849 5.399 4.550 -0.000 0.000 0.332 410 Y C -0.212 175.671 175.900 -0.030 0.000 1.221 410 Y CA -1.742 56.467 58.100 0.181 0.000 1.059 410 Y CB 0.881 39.442 38.460 0.168 0.000 1.298 410 Y HN 0.443 nan 8.280 nan 0.000 0.459 411 S N 0.712 116.495 115.700 0.139 0.000 2.608 411 S HA 0.460 4.930 4.470 -0.000 0.000 0.291 411 S C 0.830 175.457 174.600 0.044 0.000 1.146 411 S CA -0.760 57.444 58.200 0.007 0.000 1.043 411 S CB 2.331 65.692 63.200 0.268 0.000 1.037 411 S HN 0.919 nan 8.310 nan 0.000 0.520 412 R N 0.760 121.232 120.500 -0.047 0.000 2.080 412 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 412 R C 0.167 176.288 176.300 -0.299 0.000 1.137 412 R CA 1.497 57.459 56.100 -0.231 0.000 0.943 412 R CB -0.154 29.936 30.300 -0.350 0.000 0.846 412 R HN 0.760 nan 8.270 nan 0.000 0.431 413 H N -0.518 118.643 119.070 0.153 0.000 2.710 413 H HA 0.323 4.879 4.556 0.000 0.000 0.361 413 H C -2.303 173.124 175.328 0.166 0.000 1.175 413 H CA -2.595 53.532 56.048 0.133 0.000 1.206 413 H CB 1.133 30.959 29.762 0.107 0.000 1.750 413 H HN 0.160 nan 8.280 nan 0.000 0.553 414 P HA 0.024 nan 4.420 nan 0.000 0.264 414 P C -0.370 177.070 177.300 0.233 0.000 1.193 414 P CA -0.134 63.100 63.100 0.224 0.000 0.763 414 P CB 0.229 32.023 31.700 0.156 0.000 0.810 415 A N 4.121 127.119 122.820 0.296 0.000 2.537 415 A HA 0.031 4.351 4.320 -0.000 0.000 0.260 415 A C 0.441 178.127 177.584 0.169 0.000 1.082 415 A CA 0.395 52.622 52.037 0.317 0.000 0.765 415 A CB -0.550 18.757 19.000 0.511 0.000 1.019 415 A HN 0.557 nan 8.150 nan 0.000 0.507 416 E N 2.970 123.234 120.200 0.106 0.000 2.279 416 E HA 0.121 4.471 4.350 -0.000 0.000 0.252 416 E C -0.872 175.737 176.600 0.016 0.000 0.894 416 E CA -0.865 55.566 56.400 0.051 0.000 0.785 416 E CB 0.921 30.639 29.700 0.029 0.000 1.237 416 E HN 0.763 nan 8.360 nan 0.000 0.418 417 N N 0.887 119.605 118.700 0.030 0.000 2.294 417 N HA -0.053 4.687 4.740 -0.000 0.000 0.248 417 N C 1.174 176.674 175.510 -0.017 0.000 1.242 417 N CA 1.625 54.684 53.050 0.014 0.000 0.848 417 N CB 0.848 39.354 38.487 0.031 0.000 1.084 417 N HN 0.914 nan 8.380 nan 0.000 0.457 418 G N 0.318 109.095 108.800 -0.038 0.000 2.225 418 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 418 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 418 G C -0.119 174.742 174.900 -0.064 0.000 0.988 418 G CA 0.254 45.329 45.100 -0.041 0.000 0.625 418 G HN 0.495 nan 8.290 nan 0.000 0.527 419 K N 1.336 121.686 120.400 -0.085 0.000 2.182 419 K HA 0.604 4.924 4.320 -0.000 0.000 0.262 419 K C 0.574 177.081 176.600 -0.155 0.000 0.957 419 K CA 0.061 56.293 56.287 -0.092 0.000 0.842 419 K CB 1.674 34.138 32.500 -0.059 0.000 1.099 419 K HN 0.567 nan 8.250 nan 0.000 0.438 420 S N 2.715 118.332 115.700 -0.138 0.000 2.549 420 S HA 0.234 4.704 4.470 -0.000 0.000 0.283 420 S C 0.144 174.655 174.600 -0.147 0.000 1.320 420 S CA -0.047 58.041 58.200 -0.188 0.000 1.058 420 S CB 0.400 63.506 63.200 -0.157 0.000 0.882 420 S HN 0.653 nan 8.310 nan 0.000 0.498 421 N N 0.920 119.497 118.700 -0.205 0.000 3.277 421 N HA 0.544 5.284 4.740 -0.000 0.000 0.278 421 N C -2.205 173.295 175.510 -0.017 0.000 1.544 421 N CA -0.821 52.255 53.050 0.043 0.000 0.869 421 N CB 0.861 39.371 38.487 0.039 0.000 1.584 421 N HN 0.583 nan 8.380 nan 0.000 0.564 422 F N 0.676 120.743 119.950 0.196 0.000 2.520 422 F HA 0.524 5.051 4.527 0.000 0.000 0.322 422 F C -0.102 175.616 175.800 -0.137 0.000 1.103 422 F CA -0.810 57.240 58.000 0.084 0.000 0.926 422 F CB 1.559 40.544 39.000 -0.024 0.000 1.154 422 F HN 0.257 nan 8.300 nan 0.000 0.453 423 L N 4.401 125.403 121.223 -0.369 0.000 2.307 423 L HA 0.567 4.907 4.340 -0.000 0.000 0.282 423 L C -0.919 175.661 176.870 -0.483 0.000 1.051 423 L CA -0.148 54.156 54.840 -0.894 0.000 0.804 423 L CB 0.467 41.558 42.059 -1.614 0.000 1.197 423 L HN 0.504 nan 8.230 nan 0.000 0.431 424 N N 3.192 121.546 118.700 -0.577 0.000 2.328 424 N HA 0.525 5.265 4.740 -0.000 0.000 0.299 424 N C -1.600 173.710 175.510 -0.333 0.000 1.179 424 N CA -0.396 52.367 53.050 -0.477 0.000 0.793 424 N CB 1.862 39.791 38.487 -0.930 0.000 1.366 424 N HN 0.649 nan 8.380 nan 0.000 0.493 425 c N 2.243 120.827 118.600 -0.028 0.000 2.919 425 c HA 0.330 4.900 4.570 -0.000 0.000 0.337 425 c C -1.293 172.998 174.090 0.334 0.000 1.039 425 c CA -0.743 55.675 56.329 0.147 0.000 1.373 425 c CB -1.426 41.121 42.510 0.061 0.000 1.843 425 c HN 0.702 nan 8.230 nan 0.000 0.493 426 Y N 6.284 126.787 120.300 0.339 0.000 2.594 426 Y HA 0.593 5.143 4.550 -0.000 0.000 0.342 426 Y C -0.241 175.816 175.900 0.262 0.000 1.010 426 Y CA -0.366 57.934 58.100 0.334 0.000 1.270 426 Y CB 0.571 39.257 38.460 0.377 0.000 1.125 426 Y HN 0.488 nan 8.280 nan 0.000 0.513 427 V N 6.126 126.038 119.914 -0.004 0.000 2.498 427 V HA 0.565 4.685 4.120 -0.000 0.000 0.279 427 V C -0.029 176.015 176.094 -0.082 0.000 1.048 427 V CA -0.001 62.247 62.300 -0.087 0.000 0.967 427 V CB 0.591 32.297 31.823 -0.194 0.000 0.988 427 V HN 0.845 nan 8.190 nan 0.000 0.473 428 S N 1.943 117.638 115.700 -0.008 0.000 2.671 428 S HA 0.778 5.247 4.470 -0.000 0.000 0.277 428 S C 0.501 175.257 174.600 0.259 0.000 1.165 428 S CA -0.086 58.180 58.200 0.110 0.000 0.822 428 S CB 1.572 64.590 63.200 -0.303 0.000 1.150 428 S HN 2.201 nan 8.310 nan 0.000 0.479 429 G N 0.368 109.264 108.800 0.161 0.000 2.179 429 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.257 429 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.257 429 G C -0.232 174.759 174.900 0.151 0.000 1.010 429 G CA 0.741 45.909 45.100 0.113 0.000 0.736 429 G HN 1.625 nan 8.290 nan 0.000 0.513 430 F N -1.049 118.922 119.950 0.035 0.000 2.440 430 F HA 0.913 5.439 4.527 -0.000 0.000 0.328 430 F C 0.086 175.988 175.800 0.171 0.000 1.070 430 F CA -2.171 55.814 58.000 -0.024 0.000 1.011 430 F CB 1.428 40.233 39.000 -0.324 0.000 1.226 430 F HN 0.174 nan 8.300 nan 0.000 0.491 431 H N 1.283 120.547 119.070 0.323 0.000 3.129 431 H HA 0.319 4.875 4.556 -0.000 0.000 0.342 431 H C -3.046 172.616 175.328 0.555 0.000 1.092 431 H CA -1.547 54.739 56.048 0.397 0.000 1.310 431 H CB 3.074 32.920 29.762 0.140 0.000 1.932 431 H HN 0.495 nan 8.280 nan 0.000 0.507 432 P HA 0.006 nan 4.420 nan 0.000 0.275 432 P C 0.721 178.206 177.300 0.308 0.000 1.270 432 P CA -0.005 63.251 63.100 0.261 0.000 0.791 432 P CB 0.990 32.790 31.700 0.165 0.000 1.089 433 S N -1.569 114.030 115.700 -0.169 0.000 2.383 433 S HA -0.090 4.379 4.470 -0.000 0.000 0.227 433 S C 0.494 175.093 174.600 -0.001 0.000 1.026 433 S CA 0.611 58.531 58.200 -0.467 0.000 0.981 433 S CB -1.134 61.475 63.200 -0.985 0.000 0.818 433 S HN 0.391 nan 8.310 nan 0.000 0.472 434 D N 2.004 122.392 120.400 -0.019 0.000 2.451 434 D HA 0.395 5.035 4.640 -0.000 0.000 0.254 434 D C -0.383 175.940 176.300 0.038 0.000 1.204 434 D CA 0.634 54.620 54.000 -0.023 0.000 0.896 434 D CB 0.309 41.066 40.800 -0.072 0.000 1.136 434 D HN 0.460 nan 8.370 nan 0.000 0.499 435 I N 0.795 121.385 120.570 0.034 0.000 2.841 435 I HA 0.183 4.353 4.170 -0.000 0.000 0.298 435 I C -1.319 174.738 176.117 -0.101 0.000 1.304 435 I CA -0.757 60.544 61.300 0.002 0.000 1.019 435 I CB 2.326 40.267 38.000 -0.098 0.000 1.282 435 I HN 0.063 nan 8.210 nan 0.000 0.432 436 E N 5.653 125.767 120.200 -0.143 0.000 2.145 436 E HA 0.630 4.980 4.350 -0.000 0.000 0.270 436 E C -1.796 174.624 176.600 -0.300 0.000 0.906 436 E CA -0.624 55.666 56.400 -0.184 0.000 0.761 436 E CB 1.900 31.525 29.700 -0.126 0.000 1.116 436 E HN 0.395 nan 8.360 nan 0.000 0.408 437 V N 4.280 123.898 119.914 -0.492 0.000 2.588 437 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 437 V C -0.616 175.114 176.094 -0.607 0.000 1.042 437 V CA -0.847 61.030 62.300 -0.705 0.000 0.877 437 V CB 1.991 32.981 31.823 -1.387 0.000 0.996 437 V HN 0.696 nan 8.190 nan 0.000 0.425 438 D N 2.793 122.980 120.400 -0.354 0.000 2.756 438 D HA 0.554 5.194 4.640 -0.000 0.000 0.226 438 D C -1.153 175.062 176.300 -0.142 0.000 1.186 438 D CA -0.358 53.524 54.000 -0.196 0.000 0.845 438 D CB 2.603 43.332 40.800 -0.118 0.000 1.610 438 D HN 0.359 nan 8.370 nan 0.000 0.465 439 L N 2.557 123.729 121.223 -0.085 0.000 2.289 439 L HA 0.491 4.830 4.340 -0.000 0.000 0.285 439 L C -0.187 176.674 176.870 -0.014 0.000 1.049 439 L CA -0.677 54.123 54.840 -0.067 0.000 0.804 439 L CB 1.201 43.200 42.059 -0.100 0.000 1.195 439 L HN 0.183 nan 8.230 nan 0.000 0.428 440 L N 3.731 124.971 121.223 0.028 0.000 2.334 440 L HA 0.523 4.863 4.340 -0.000 0.000 0.276 440 L C -0.221 176.747 176.870 0.163 0.000 1.014 440 L CA -0.577 54.303 54.840 0.067 0.000 0.815 440 L CB 1.909 43.994 42.059 0.042 0.000 1.268 440 L HN 0.506 nan 8.230 nan 0.000 0.428 441 K N 3.270 123.745 120.400 0.125 0.000 2.483 441 K HA 0.273 4.593 4.320 -0.000 0.000 0.256 441 K C -0.469 176.097 176.600 -0.057 0.000 0.961 441 K CA -0.466 55.850 56.287 0.048 0.000 0.873 441 K CB 0.594 33.176 32.500 0.136 0.000 1.107 441 K HN 0.639 nan 8.250 nan 0.000 0.432 442 N N 3.348 121.980 118.700 -0.114 0.000 2.721 442 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 442 N C 0.612 176.106 175.510 -0.027 0.000 1.072 442 N CA 1.541 54.546 53.050 -0.074 0.000 0.710 442 N CB -1.336 37.100 38.487 -0.084 0.000 0.993 442 N HN 1.106 nan 8.380 nan 0.000 0.547 443 G N -1.071 107.726 108.800 -0.006 0.000 2.358 443 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.224 443 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.224 443 G C -0.069 174.834 174.900 0.006 0.000 1.073 443 G CA 0.425 45.526 45.100 0.003 0.000 0.635 443 G HN 0.514 nan 8.290 nan 0.000 0.509 444 E N 1.057 121.260 120.200 0.006 0.000 2.390 444 E HA 0.410 4.760 4.350 -0.000 0.000 0.261 444 E C 0.677 177.288 176.600 0.019 0.000 1.076 444 E CA -0.617 55.789 56.400 0.010 0.000 0.905 444 E CB 0.746 30.452 29.700 0.011 0.000 0.984 444 E HN 0.340 nan 8.360 nan 0.000 0.427 445 R N 1.926 122.433 120.500 0.011 0.000 2.543 445 R HA 0.178 4.517 4.340 -0.000 0.000 0.277 445 R C -0.366 175.946 176.300 0.020 0.000 1.074 445 R CA -0.041 56.064 56.100 0.008 0.000 1.076 445 R CB 0.396 30.695 30.300 -0.001 0.000 0.993 445 R HN 0.439 nan 8.270 nan 0.000 0.459 446 I N 3.828 124.409 120.570 0.019 0.000 2.330 446 I HA 0.080 4.249 4.170 -0.000 0.000 0.289 446 I C 0.919 177.046 176.117 0.017 0.000 1.001 446 I CA -0.215 61.101 61.300 0.027 0.000 1.193 446 I CB 1.862 39.877 38.000 0.025 0.000 1.345 446 I HN 0.720 nan 8.210 nan 0.000 0.461 447 E N 3.975 124.186 120.200 0.020 0.000 2.028 447 E HA -0.157 4.192 4.350 -0.000 0.000 0.190 447 E C 0.897 177.507 176.600 0.018 0.000 0.984 447 E CA 0.907 57.318 56.400 0.018 0.000 0.800 447 E CB 0.146 29.856 29.700 0.017 0.000 0.758 447 E HN 0.352 nan 8.360 nan 0.000 0.448 448 K N 1.950 122.360 120.400 0.017 0.000 2.155 448 K HA 0.127 4.447 4.320 -0.000 0.000 0.240 448 K C -1.212 175.391 176.600 0.004 0.000 1.193 448 K CA -0.068 56.227 56.287 0.014 0.000 1.104 448 K CB -0.010 32.503 32.500 0.021 0.000 1.558 448 K HN -0.165 nan 8.250 nan 0.000 0.313 449 V N 1.961 121.870 119.914 -0.009 0.000 3.019 449 V HA 0.484 4.603 4.120 -0.000 0.000 0.317 449 V C -0.290 175.722 176.094 -0.137 0.000 1.094 449 V CA -0.907 61.366 62.300 -0.045 0.000 1.000 449 V CB 2.020 33.862 31.823 0.033 0.000 1.060 449 V HN 0.643 nan 8.190 nan 0.000 0.443 450 E N 0.085 120.042 120.200 -0.406 0.000 2.416 450 E HA 0.693 5.042 4.350 -0.000 0.000 0.273 450 E C -1.762 174.341 176.600 -0.829 0.000 0.935 450 E CA -0.802 55.218 56.400 -0.633 0.000 0.784 450 E CB 2.770 31.995 29.700 -0.791 0.000 1.301 450 E HN 1.024 nan 8.360 nan 0.000 0.454 451 H N -2.069 116.592 119.070 -0.681 0.000 3.012 451 H HA 0.488 5.044 4.556 -0.000 0.000 0.367 451 H C -0.850 174.325 175.328 -0.255 0.000 1.211 451 H CA -1.037 54.625 56.048 -0.644 0.000 1.139 451 H CB 0.935 29.949 29.762 -1.247 0.000 1.838 451 H HN 0.412 nan 8.280 nan 0.000 0.550 452 S N 1.032 116.743 115.700 0.018 0.000 2.580 452 S HA 0.088 4.558 4.470 -0.000 0.000 0.266 452 S C -0.314 174.325 174.600 0.065 0.000 1.354 452 S CA -0.319 57.932 58.200 0.084 0.000 1.008 452 S CB 0.255 63.578 63.200 0.204 0.000 0.898 452 S HN 0.739 nan 8.310 nan 0.000 0.555 453 D N 0.189 120.615 120.400 0.043 0.000 2.344 453 D HA 0.287 4.926 4.640 -0.000 0.000 0.244 453 D C -0.137 176.208 176.300 0.075 0.000 1.134 453 D CA -0.502 53.523 54.000 0.042 0.000 0.930 453 D CB 0.349 41.158 40.800 0.014 0.000 1.175 453 D HN 0.429 nan 8.370 nan 0.000 0.437 454 L N 1.604 122.866 121.223 0.065 0.000 2.462 454 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 454 L C -0.003 176.869 176.870 0.003 0.000 1.166 454 L CA 0.593 55.454 54.840 0.036 0.000 0.880 454 L CB 0.560 42.617 42.059 -0.003 0.000 1.142 454 L HN 0.371 nan 8.230 nan 0.000 0.473 455 S N 3.392 119.004 115.700 -0.148 0.000 2.618 455 S HA 0.788 5.258 4.470 -0.000 0.000 0.277 455 S C -1.077 173.207 174.600 -0.528 0.000 1.138 455 S CA -0.579 57.405 58.200 -0.360 0.000 0.844 455 S CB 1.476 64.396 63.200 -0.466 0.000 1.127 455 S HN 0.408 nan 8.310 nan 0.000 0.474 456 F N -0.173 119.535 119.950 -0.402 0.000 2.613 456 F HA 0.849 5.376 4.527 -0.000 0.000 0.314 456 F C 0.011 175.743 175.800 -0.114 0.000 1.075 456 F CA -0.896 56.910 58.000 -0.324 0.000 0.945 456 F CB 0.840 39.677 39.000 -0.271 0.000 1.310 456 F HN 0.388 nan 8.300 nan 0.000 0.467 457 S N 0.515 116.328 115.700 0.188 0.000 2.671 457 S HA 0.234 4.704 4.470 -0.000 0.000 0.272 457 S C 1.101 175.660 174.600 -0.068 0.000 1.174 457 S CA -0.723 57.548 58.200 0.119 0.000 1.004 457 S CB 1.071 64.358 63.200 0.146 0.000 1.077 457 S HN 0.822 nan 8.310 nan 0.000 0.553 458 K N 0.793 121.104 120.400 -0.148 0.000 2.211 458 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 458 K C 0.438 176.761 176.600 -0.462 0.000 1.047 458 K CA 1.681 57.788 56.287 -0.301 0.000 0.935 458 K CB -0.232 32.161 32.500 -0.179 0.000 0.728 458 K HN 0.637 nan 8.250 nan 0.000 0.452 459 D N -1.980 118.252 120.400 -0.279 0.000 2.358 459 D HA -0.058 4.582 4.640 -0.000 0.000 0.224 459 D C -0.380 175.851 176.300 -0.116 0.000 1.123 459 D CA -0.272 53.601 54.000 -0.213 0.000 0.833 459 D CB -0.674 40.099 40.800 -0.046 0.000 0.946 459 D HN 0.400 nan 8.370 nan 0.000 0.505 460 W N 0.285 121.566 121.300 -0.032 0.000 2.323 460 W HA -0.286 4.374 4.660 -0.000 0.000 0.261 460 W C 0.245 176.561 176.519 -0.339 0.000 1.029 460 W CA 0.479 57.693 57.345 -0.219 0.000 0.499 460 W CB -2.563 26.707 29.460 -0.317 0.000 2.045 460 W HN 0.206 nan 8.180 nan 0.000 1.374 461 S N 0.524 116.188 115.700 -0.061 0.000 2.565 461 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 461 S C -0.038 174.345 174.600 -0.360 0.000 1.309 461 S CA -0.800 57.303 58.200 -0.162 0.000 1.043 461 S CB 0.913 64.098 63.200 -0.025 0.000 0.939 461 S HN 0.065 nan 8.310 nan 0.000 0.504 462 F N 1.355 121.057 119.950 -0.412 0.000 2.368 462 F HA 0.571 5.098 4.527 -0.000 0.000 0.308 462 F C 0.274 175.755 175.800 -0.530 0.000 1.198 462 F CA -0.589 57.044 58.000 -0.611 0.000 1.130 462 F CB 0.451 38.883 39.000 -0.948 0.000 1.300 462 F HN 0.777 nan 8.300 nan 0.000 0.537 463 Y N -1.014 119.292 120.300 0.010 0.000 2.521 463 Y HA 0.792 5.342 4.550 -0.000 0.000 0.332 463 Y C -2.083 173.962 175.900 0.242 0.000 1.121 463 Y CA -2.053 56.110 58.100 0.106 0.000 1.037 463 Y CB 0.764 39.241 38.460 0.028 0.000 1.330 463 Y HN 0.513 nan 8.280 nan 0.000 0.452 464 L N 3.458 124.969 121.223 0.480 0.000 2.518 464 L HA 0.618 4.958 4.340 -0.000 0.000 0.257 464 L C -1.821 175.320 176.870 0.451 0.000 0.980 464 L CA -1.057 54.045 54.840 0.437 0.000 0.837 464 L CB 2.784 45.089 42.059 0.409 0.000 1.410 464 L HN 0.752 nan 8.230 nan 0.000 0.410 465 L N 1.593 123.057 121.223 0.402 0.000 2.372 465 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 465 L C -1.660 175.354 176.870 0.240 0.000 0.988 465 L CA 0.046 55.139 54.840 0.421 0.000 0.833 465 L CB 1.084 43.398 42.059 0.425 0.000 1.236 465 L HN 0.308 nan 8.230 nan 0.000 0.410 466 Y N 5.831 126.226 120.300 0.159 0.000 2.504 466 Y HA 0.440 4.989 4.550 -0.001 0.000 0.339 466 Y C -0.569 175.329 175.900 -0.004 0.000 0.974 466 Y CA -0.330 57.783 58.100 0.022 0.000 1.232 466 Y CB 0.368 38.809 38.460 -0.031 0.000 1.108 466 Y HN 0.568 nan 8.280 nan 0.000 0.509 467 Y N 0.018 120.347 120.300 0.048 0.000 2.457 467 Y HA 0.850 5.399 4.550 -0.001 0.000 0.333 467 Y C -0.089 175.842 175.900 0.052 0.000 1.119 467 Y CA -1.312 56.787 58.100 -0.002 0.000 1.143 467 Y CB 1.600 40.042 38.460 -0.030 0.000 1.230 467 Y HN 0.359 nan 8.280 nan 0.000 0.469 468 T N 1.225 115.892 114.554 0.187 0.000 2.923 468 T HA 0.246 4.595 4.350 -0.000 0.000 0.311 468 T C -1.629 173.120 174.700 0.083 0.000 1.183 468 T CA -0.758 61.395 62.100 0.089 0.000 1.020 468 T CB 1.386 70.203 68.868 -0.085 0.000 1.165 468 T HN 0.840 nan 8.240 nan 0.000 0.482 469 E N 2.812 122.993 120.200 -0.033 0.000 2.194 469 E HA 0.516 4.866 4.350 -0.000 0.000 0.284 469 E C -1.114 175.415 176.600 -0.117 0.000 1.035 469 E CA -0.489 55.666 56.400 -0.409 0.000 0.836 469 E CB 0.457 29.885 29.700 -0.453 0.000 1.070 469 E HN 0.437 nan 8.360 nan 0.000 0.401 470 F N 0.525 120.238 119.950 -0.395 0.000 2.608 470 F HA 0.412 4.940 4.527 0.001 0.000 0.309 470 F C -1.090 174.589 175.800 -0.201 0.000 1.103 470 F CA -1.318 56.520 58.000 -0.270 0.000 0.954 470 F CB 1.321 40.075 39.000 -0.410 0.000 1.267 470 F HN -0.005 nan 8.300 nan 0.000 0.444 471 T N 5.962 120.312 114.554 -0.340 0.000 3.016 471 T HA 0.354 4.704 4.350 -0.000 0.000 0.335 471 T C -2.620 171.844 174.700 -0.393 0.000 1.176 471 T CA -1.130 60.738 62.100 -0.385 0.000 0.987 471 T CB 0.369 69.137 68.868 -0.167 0.000 1.073 471 T HN 0.423 nan 8.240 nan 0.000 0.547 472 P HA 0.056 nan 4.420 nan 0.000 0.266 472 P C -0.293 177.026 177.300 0.032 0.000 1.186 472 P CA 0.139 63.102 63.100 -0.230 0.000 0.767 472 P CB 0.561 32.182 31.700 -0.130 0.000 0.820 473 T N 1.275 115.940 114.554 0.185 0.000 2.916 473 T HA 0.158 4.508 4.350 -0.000 0.000 0.292 473 T C 1.059 175.839 174.700 0.134 0.000 1.055 473 T CA -0.423 61.747 62.100 0.117 0.000 1.009 473 T CB 2.015 70.941 68.868 0.096 0.000 1.118 473 T HN 0.396 nan 8.240 nan 0.000 0.497 474 E N 0.417 120.661 120.200 0.075 0.000 2.216 474 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 474 E C 1.798 178.424 176.600 0.043 0.000 0.988 474 E CA 0.608 57.042 56.400 0.057 0.000 0.834 474 E CB 0.240 29.957 29.700 0.029 0.000 0.772 474 E HN 0.391 nan 8.360 nan 0.000 0.479 475 K N 0.138 120.557 120.400 0.032 0.000 2.284 475 K HA 0.038 4.358 4.320 -0.000 0.000 0.198 475 K C 0.014 176.609 176.600 -0.009 0.000 1.048 475 K CA 0.236 56.529 56.287 0.010 0.000 0.987 475 K CB -0.112 32.389 32.500 0.001 0.000 0.800 475 K HN -0.099 nan 8.250 nan 0.000 0.486 476 D N 4.042 124.432 120.400 -0.018 0.000 2.412 476 D HA -0.012 4.627 4.640 -0.000 0.000 0.257 476 D C -0.091 176.104 176.300 -0.176 0.000 1.217 476 D CA 0.435 54.349 54.000 -0.143 0.000 0.897 476 D CB 0.656 41.328 40.800 -0.213 0.000 1.132 476 D HN 0.355 nan 8.370 nan 0.000 0.493 477 E N 1.743 121.836 120.200 -0.178 0.000 2.301 477 E HA 0.391 4.740 4.350 -0.000 0.000 0.275 477 E C -0.998 175.525 176.600 -0.128 0.000 1.030 477 E CA -0.560 55.810 56.400 -0.050 0.000 0.852 477 E CB 0.855 30.552 29.700 -0.005 0.000 1.060 477 E HN 0.258 nan 8.360 nan 0.000 0.401 478 Y N 0.654 121.115 120.300 0.268 0.000 2.512 478 Y HA 0.705 5.255 4.550 -0.001 0.000 0.348 478 Y C -0.063 175.948 175.900 0.186 0.000 0.990 478 Y CA -0.594 57.634 58.100 0.214 0.000 1.033 478 Y CB 2.561 41.166 38.460 0.242 0.000 1.259 478 Y HN 0.872 nan 8.280 nan 0.000 0.461 479 A N 0.467 123.449 122.820 0.270 0.000 2.588 479 A HA 0.733 5.053 4.320 -0.000 0.000 0.290 479 A C -1.839 175.787 177.584 0.071 0.000 1.136 479 A CA -0.729 51.406 52.037 0.163 0.000 0.681 479 A CB 1.261 20.328 19.000 0.113 0.000 1.282 479 A HN 0.851 nan 8.150 nan 0.000 0.421 480 c N 0.779 119.402 118.600 0.039 0.000 2.383 480 c HA 0.767 5.337 4.570 -0.000 0.000 0.330 480 c C -0.142 173.924 174.090 -0.040 0.000 1.168 480 c CA -0.468 55.848 56.329 -0.022 0.000 1.374 480 c CB -0.197 42.303 42.510 -0.016 0.000 2.014 480 c HN 0.879 nan 8.230 nan 0.000 0.439 481 R N 4.842 125.299 120.500 -0.073 0.000 2.265 481 R HA 0.778 5.118 4.340 -0.000 0.000 0.319 481 R C -1.388 174.833 176.300 -0.132 0.000 1.006 481 R CA -0.240 55.814 56.100 -0.077 0.000 0.880 481 R CB 1.171 31.433 30.300 -0.062 0.000 1.077 481 R HN 0.659 nan 8.270 nan 0.000 0.454 482 V N 4.136 123.979 119.914 -0.119 0.000 2.735 482 V HA 0.407 4.526 4.120 -0.000 0.000 0.310 482 V C -0.882 175.147 176.094 -0.107 0.000 1.061 482 V CA -0.915 61.290 62.300 -0.159 0.000 0.913 482 V CB 2.128 33.842 31.823 -0.183 0.000 1.005 482 V HN 0.795 nan 8.190 nan 0.000 0.428 483 N N 1.976 120.613 118.700 -0.105 0.000 2.260 483 N HA 0.520 5.259 4.740 -0.000 0.000 0.293 483 N C -1.439 174.070 175.510 -0.001 0.000 1.058 483 N CA -0.469 52.551 53.050 -0.049 0.000 0.824 483 N CB 1.634 40.087 38.487 -0.057 0.000 1.551 483 N HN 0.873 nan 8.380 nan 0.000 0.475 484 H N 1.524 120.541 119.070 -0.088 0.000 3.012 484 H HA 0.188 4.744 4.556 -0.000 0.000 0.367 484 H C 0.749 176.068 175.328 -0.015 0.000 1.211 484 H CA -0.512 55.498 56.048 -0.063 0.000 1.139 484 H CB 1.736 31.452 29.762 -0.076 0.000 1.838 484 H HN 0.326 nan 8.280 nan 0.000 0.550 485 V N 1.607 121.273 119.914 -0.415 0.000 3.099 485 V HA -0.168 3.952 4.120 -0.000 0.000 0.269 485 V C 1.297 177.376 176.094 -0.025 0.000 1.150 485 V CA 2.215 64.402 62.300 -0.189 0.000 1.165 485 V CB -1.565 30.133 31.823 -0.207 0.000 0.756 485 V HN 0.752 nan 8.190 nan 0.000 0.527 486 T N -2.326 112.291 114.554 0.104 0.000 3.134 486 T HA 0.487 4.837 4.350 -0.000 0.000 0.260 486 T C 0.158 174.922 174.700 0.106 0.000 1.027 486 T CA -0.221 61.972 62.100 0.155 0.000 0.913 486 T CB -0.298 68.735 68.868 0.275 0.000 1.046 486 T HN 0.440 nan 8.240 nan 0.000 0.553 487 L N 1.605 122.873 121.223 0.074 0.000 2.356 487 L HA 0.430 4.770 4.340 -0.000 0.000 0.277 487 L C 1.008 177.891 176.870 0.022 0.000 0.996 487 L CA -0.895 53.972 54.840 0.045 0.000 0.822 487 L CB 2.147 44.228 42.059 0.037 0.000 1.256 487 L HN 0.092 nan 8.230 nan 0.000 0.413 488 S N 1.231 116.942 115.700 0.017 0.000 2.447 488 S HA -0.014 4.455 4.470 -0.000 0.000 0.233 488 S C 0.442 175.043 174.600 0.003 0.000 1.006 488 S CA 0.546 58.751 58.200 0.009 0.000 0.957 488 S CB -0.106 63.100 63.200 0.010 0.000 0.773 488 S HN 0.700 nan 8.310 nan 0.000 0.507 489 Q N 0.378 120.179 119.800 0.003 0.000 2.418 489 Q HA 0.359 4.699 4.340 -0.000 0.000 0.282 489 Q C -3.163 172.833 176.000 -0.007 0.000 1.044 489 Q CA -2.453 53.348 55.803 -0.004 0.000 0.813 489 Q CB 1.994 30.731 28.738 -0.002 0.000 1.428 489 Q HN 0.020 nan 8.270 nan 0.000 0.402 490 P HA -0.021 nan 4.420 nan 0.000 0.264 490 P C -0.716 176.571 177.300 -0.022 0.000 1.236 490 P CA -0.099 62.986 63.100 -0.025 0.000 0.811 490 P CB 0.320 31.999 31.700 -0.035 0.000 0.840 491 K N 4.958 125.345 120.400 -0.021 0.000 2.402 491 K HA 0.096 4.415 4.320 -0.000 0.000 0.279 491 K C -0.186 176.403 176.600 -0.018 0.000 1.082 491 K CA 0.363 56.642 56.287 -0.015 0.000 1.080 491 K CB -0.776 31.715 32.500 -0.015 0.000 0.899 491 K HN 0.406 nan 8.250 nan 0.000 0.469 492 I N 5.640 126.207 120.570 -0.004 0.000 2.330 492 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 492 I C -0.601 175.530 176.117 0.024 0.000 1.001 492 I CA -1.261 60.041 61.300 0.004 0.000 1.193 492 I CB 1.527 39.532 38.000 0.008 0.000 1.345 492 I HN 0.188 nan 8.210 nan 0.000 0.461 493 V N 6.660 126.596 119.914 0.036 0.000 2.435 493 V HA 0.315 4.435 4.120 -0.000 0.000 0.290 493 V C 0.290 176.443 176.094 0.099 0.000 1.030 493 V CA -0.941 61.398 62.300 0.063 0.000 0.881 493 V CB 1.558 33.424 31.823 0.071 0.000 0.983 493 V HN 0.635 nan 8.190 nan 0.000 0.445 494 K N 2.909 123.374 120.400 0.108 0.000 2.218 494 K HA 0.191 4.511 4.320 -0.000 0.000 0.276 494 K C -0.588 176.148 176.600 0.227 0.000 1.022 494 K CA -0.504 55.873 56.287 0.151 0.000 0.946 494 K CB 1.232 33.795 32.500 0.104 0.000 1.000 494 K HN 0.710 nan 8.250 nan 0.000 0.468 495 W N 4.032 125.387 121.300 0.091 0.000 2.368 495 W HA 0.046 4.705 4.660 -0.001 0.000 0.316 495 W C -0.579 176.009 176.519 0.115 0.000 1.375 495 W CA -0.176 57.231 57.345 0.104 0.000 1.261 495 W CB 0.244 29.770 29.460 0.111 0.000 1.298 495 W HN 0.442 nan 8.180 nan 0.000 0.539 496 D N 5.356 125.652 120.400 -0.173 0.000 2.481 496 D HA 0.200 4.839 4.640 -0.000 0.000 0.246 496 D C 1.256 177.264 176.300 -0.486 0.000 1.109 496 D CA -0.615 53.191 54.000 -0.324 0.000 0.845 496 D CB 1.203 41.946 40.800 -0.095 0.000 1.160 496 D HN 0.598 nan 8.370 nan 0.000 0.534 497 R N 2.007 122.085 120.500 -0.704 0.000 2.357 497 R HA 0.021 4.361 4.340 -0.000 0.000 0.202 497 R C -0.576 175.669 176.300 -0.092 0.000 1.047 497 R CA 0.691 56.540 56.100 -0.418 0.000 1.034 497 R CB 0.050 30.088 30.300 -0.438 0.000 0.875 497 R HN 0.220 nan 8.270 nan 0.000 0.473 498 D N -0.054 120.297 120.400 -0.082 0.000 2.501 498 D HA 0.220 4.859 4.640 -0.000 0.000 0.224 498 D C 0.120 176.426 176.300 0.010 0.000 1.202 498 D CA 0.057 54.047 54.000 -0.016 0.000 0.829 498 D CB 0.501 41.284 40.800 -0.029 0.000 1.023 498 D HN 0.204 nan 8.370 nan 0.000 0.499 499 M N 0.000 119.620 119.600 0.033 0.000 2.572 499 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 499 M CA 0.000 55.333 55.300 0.054 0.000 0.988 499 M CB 0.000 32.628 32.600 0.047 0.000 1.302 499 M HN 0.000 nan 8.290 nan 0.000 0.411