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 2v83_1_A DATA FIRST_RESID 414 DATA SEQUENCE GYWITCCPTC DVDINTWVPF YSTELNKPAM IYCSHGDGHW VHAQCMDLEE DATA SEQUENCE RTLIHLSEGS NKYYCNEHVQ IA 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 414 G HA2 0.000 nan 3.960 nan 0.000 0.000 414 G HA3 0.000 3.964 3.960 0.006 0.000 0.000 414 G C 0.000 174.683 174.900 -0.362 0.000 0.000 414 G CA 0.000 44.957 45.100 -0.239 0.000 0.000 415 Y N 0.011 120.069 120.300 -0.405 0.000 2.263 415 Y HA 0.101 4.654 4.550 0.005 0.000 0.292 415 Y C 1.570 177.088 175.900 -0.637 0.000 1.130 415 Y CA 1.263 58.949 58.100 -0.690 0.000 1.179 415 Y CB 0.090 37.861 38.460 -1.149 0.000 0.998 415 Y HN 0.330 nan 8.280 nan 0.000 0.532 416 W N 1.878 123.281 121.300 0.171 0.000 2.960 416 W HA 0.324 4.987 4.660 0.005 0.000 0.442 416 W C -0.152 176.446 176.519 0.131 0.000 0.774 416 W CA -0.681 56.743 57.345 0.133 0.000 2.207 416 W CB -0.639 28.860 29.460 0.065 0.000 1.159 416 W HN -0.154 nan 8.180 nan 0.000 0.845 417 I N -2.177 118.541 120.570 0.247 0.000 2.797 417 I HA 0.589 4.763 4.170 0.006 0.000 0.310 417 I C 0.374 176.637 176.117 0.245 0.000 0.990 417 I CA -0.658 60.748 61.300 0.176 0.000 1.228 417 I CB 1.066 39.101 38.000 0.058 0.000 1.406 417 I HN -0.317 nan 8.210 nan 0.000 0.534 418 T N 3.051 117.710 114.554 0.176 0.000 2.794 418 T HA 0.156 4.510 4.350 0.006 0.000 0.304 418 T C 0.984 175.761 174.700 0.127 0.000 0.973 418 T CA -0.512 61.695 62.100 0.178 0.000 0.972 418 T CB 0.292 69.235 68.868 0.125 0.000 0.952 418 T HN 0.860 nan 8.240 nan 0.000 0.509 419 C N 1.885 121.263 119.300 0.130 0.000 2.456 419 C HA 0.330 4.794 4.460 0.006 0.000 0.279 419 C C 1.142 176.182 174.990 0.083 0.000 1.427 419 C CA -0.707 58.344 59.018 0.055 0.000 1.778 419 C CB -1.937 25.754 27.740 -0.081 0.000 1.842 419 C HN 0.950 nan 8.230 nan 0.000 0.531 420 C N -4.761 114.589 119.300 0.082 0.000 3.303 420 C HA 0.528 4.992 4.460 0.006 0.000 0.340 420 C C -2.039 172.976 174.990 0.042 0.000 1.274 420 C CA -0.974 58.069 59.018 0.042 0.000 1.234 420 C CB 0.061 27.822 27.740 0.035 0.000 1.532 420 C HN 0.056 nan 8.230 nan 0.000 0.483 421 P HA -0.133 nan 4.420 nan 0.000 0.218 421 P C 1.219 178.537 177.300 0.030 0.000 1.147 421 P CA 2.943 66.055 63.100 0.019 0.000 0.827 421 P CB 0.013 31.714 31.700 0.003 0.000 0.778 422 T N -6.152 108.422 114.554 0.034 0.000 3.134 422 T HA 0.129 4.483 4.350 0.006 0.000 0.260 422 T C 0.548 175.281 174.700 0.055 0.000 1.027 422 T CA -0.515 61.607 62.100 0.037 0.000 0.913 422 T CB -1.456 67.429 68.868 0.027 0.000 1.046 422 T HN 0.052 nan 8.240 nan 0.000 0.553 423 C N 2.764 122.113 119.300 0.082 0.000 2.437 423 C HA 0.064 4.528 4.460 0.006 0.000 0.399 423 C C 0.981 176.029 174.990 0.097 0.000 1.478 423 C CA 0.254 59.347 59.018 0.124 0.000 1.538 423 C CB -0.984 26.862 27.740 0.176 0.000 2.506 423 C HN 0.511 nan 8.230 nan 0.000 0.603 424 D N 3.158 123.605 120.400 0.079 0.000 2.398 424 D HA 0.111 4.755 4.640 0.006 0.000 0.210 424 D C 0.368 176.708 176.300 0.066 0.000 1.094 424 D CA 0.335 54.366 54.000 0.052 0.000 0.839 424 D CB 0.460 41.266 40.800 0.010 0.000 0.963 424 D HN 0.453 nan 8.370 nan 0.000 0.506 425 V N 1.884 121.821 119.914 0.039 0.000 2.455 425 V HA 0.164 4.288 4.120 0.006 0.000 0.273 425 V C -0.082 176.100 176.094 0.148 0.000 1.045 425 V CA -0.090 62.218 62.300 0.014 0.000 0.976 425 V CB 1.254 32.683 31.823 -0.657 0.000 0.993 425 V HN -0.038 nan 8.190 nan 0.000 0.475 426 D N 3.243 123.792 120.400 0.247 0.000 2.896 426 D HA 0.295 4.938 4.640 0.006 0.000 0.241 426 D C 0.585 176.981 176.300 0.159 0.000 1.188 426 D CA -0.634 53.486 54.000 0.200 0.000 0.879 426 D CB 1.781 42.647 40.800 0.111 0.000 1.553 426 D HN 0.379 nan 8.370 nan 0.000 0.515 427 I N 3.096 123.646 120.570 -0.034 0.000 2.700 427 I HA -0.182 3.991 4.170 0.006 0.000 0.261 427 I C 0.461 176.377 176.117 -0.335 0.000 1.219 427 I CA 1.082 62.023 61.300 -0.599 0.000 1.463 427 I CB 0.041 37.509 38.000 -0.887 0.000 1.092 427 I HN 0.366 nan 8.210 nan 0.000 0.452 428 N N -0.857 117.762 118.700 -0.135 0.000 2.336 428 N HA -0.008 4.736 4.740 0.006 0.000 0.189 428 N C 0.955 176.448 175.510 -0.029 0.000 1.113 428 N CA 0.905 53.903 53.050 -0.086 0.000 0.858 428 N CB 0.443 38.896 38.487 -0.056 0.000 0.970 428 N HN 0.413 nan 8.380 nan 0.000 0.471 429 T N -5.213 109.354 114.554 0.022 0.000 3.092 429 T HA 0.035 4.389 4.350 0.006 0.000 0.273 429 T C -0.103 174.646 174.700 0.083 0.000 0.898 429 T CA -0.635 61.488 62.100 0.038 0.000 0.868 429 T CB -0.476 68.409 68.868 0.028 0.000 1.228 429 T HN 0.184 nan 8.240 nan 0.000 0.555 430 W N 4.019 125.324 121.300 0.009 0.000 2.257 430 W HA 0.424 5.087 4.660 0.005 0.000 0.337 430 W C -0.251 176.312 176.519 0.073 0.000 1.321 430 W CA 0.415 57.809 57.345 0.080 0.000 1.267 430 W CB 0.644 30.259 29.460 0.258 0.000 1.187 430 W HN 0.358 nan 8.180 nan 0.000 0.565 431 V N 4.777 123.982 119.914 -1.182 0.000 3.049 431 V HA 0.632 4.756 4.120 0.006 0.000 0.309 431 V C -2.378 172.724 176.094 -1.653 0.000 1.148 431 V CA -2.885 58.747 62.300 -1.113 0.000 0.990 431 V CB 1.635 33.172 31.823 -0.475 0.000 1.039 431 V HN 0.558 nan 8.190 nan 0.000 0.430 432 P HA 0.119 nan 4.420 nan 0.000 0.265 432 P C -0.480 176.707 177.300 -0.188 0.000 1.193 432 P CA 0.473 63.288 63.100 -0.475 0.000 0.765 432 P CB 0.846 32.477 31.700 -0.115 0.000 0.823 433 F N 2.878 122.716 119.950 -0.188 0.000 2.531 433 F HA 0.273 4.805 4.527 0.007 0.000 0.273 433 F C 0.315 175.975 175.800 -0.234 0.000 0.960 433 F CA 0.079 57.921 58.000 -0.263 0.000 1.207 433 F CB 0.029 38.810 39.000 -0.364 0.000 1.012 433 F HN 0.098 nan 8.300 nan 0.000 0.738 434 Y N 1.288 121.660 120.300 0.120 0.000 2.301 434 Y HA 0.204 4.757 4.550 0.006 0.000 0.325 434 Y C 1.999 177.895 175.900 -0.006 0.000 1.203 434 Y CA 0.220 58.319 58.100 -0.001 0.000 1.255 434 Y CB 1.156 39.694 38.460 0.130 0.000 1.232 434 Y HN 0.102 nan 8.280 nan 0.000 0.501 435 S N -1.173 114.598 115.700 0.118 0.000 2.469 435 S HA -0.182 4.292 4.470 0.006 0.000 0.238 435 S C 1.499 176.155 174.600 0.094 0.000 0.998 435 S CA 1.442 59.679 58.200 0.062 0.000 0.957 435 S CB -0.837 62.378 63.200 0.026 0.000 0.764 435 S HN 0.885 nan 8.310 nan 0.000 0.514 436 T N -1.440 113.197 114.554 0.138 0.000 3.081 436 T HA 0.268 4.622 4.350 0.006 0.000 0.250 436 T C 0.269 175.056 174.700 0.144 0.000 1.100 436 T CA -0.375 61.790 62.100 0.109 0.000 1.038 436 T CB -0.274 68.636 68.868 0.070 0.000 0.962 436 T HN 0.514 nan 8.240 nan 0.000 0.516 437 E N 0.064 120.398 120.200 0.224 0.000 2.277 437 E HA 0.547 4.901 4.350 0.006 0.000 0.274 437 E C -0.041 176.712 176.600 0.255 0.000 1.022 437 E CA -0.660 55.916 56.400 0.294 0.000 0.853 437 E CB 1.907 31.916 29.700 0.516 0.000 1.086 437 E HN 0.058 nan 8.360 nan 0.000 0.397 438 L N 1.838 123.225 121.223 0.273 0.000 3.147 438 L HA 0.216 4.560 4.340 0.006 0.000 0.166 438 L C 0.493 177.564 176.870 0.335 0.000 1.146 438 L CA 0.613 55.585 54.840 0.221 0.000 0.858 438 L CB 0.190 42.322 42.059 0.122 0.000 1.500 438 L HN 0.393 nan 8.230 nan 0.000 0.547 439 N N -0.357 118.492 118.700 0.249 0.000 2.184 439 N HA 0.197 4.940 4.740 0.006 0.000 0.206 439 N C -0.556 174.995 175.510 0.068 0.000 1.151 439 N CA 0.159 53.377 53.050 0.280 0.000 0.878 439 N CB 1.092 39.658 38.487 0.133 0.000 1.014 439 N HN 0.270 nan 8.380 nan 0.000 0.512 440 K N 0.923 121.207 120.400 -0.193 0.000 2.469 440 K HA 0.401 4.725 4.320 0.006 0.000 0.254 440 K C -2.775 173.372 176.600 -0.755 0.000 0.939 440 K CA -1.699 54.136 56.287 -0.754 0.000 0.812 440 K CB 3.003 34.981 32.500 -0.870 0.000 1.301 440 K HN -0.151 nan 8.250 nan 0.000 0.433 441 P HA 0.102 nan 4.420 nan 0.000 0.280 441 P C -0.970 176.352 177.300 0.037 0.000 1.244 441 P CA -0.338 62.524 63.100 -0.397 0.000 0.784 441 P CB 1.170 32.453 31.700 -0.695 0.000 0.913 442 A N 5.119 128.069 122.820 0.217 0.000 2.477 442 A HA 0.457 4.781 4.320 0.006 0.000 0.246 442 A C 0.349 178.005 177.584 0.120 0.000 1.078 442 A CA 0.099 52.217 52.037 0.134 0.000 0.770 442 A CB -0.311 18.708 19.000 0.031 0.000 1.011 442 A HN 0.571 nan 8.150 nan 0.000 0.494 443 M N 1.702 121.342 119.600 0.066 0.000 2.619 443 M HA 0.604 5.088 4.480 0.006 0.000 0.297 443 M C -0.772 175.642 176.300 0.191 0.000 1.229 443 M CA -0.285 55.076 55.300 0.102 0.000 0.860 443 M CB 2.328 34.924 32.600 -0.008 0.000 1.741 443 M HN 0.700 nan 8.290 nan 0.000 0.462 444 I N 0.555 121.225 120.570 0.167 0.000 2.730 444 I HA 0.434 4.608 4.170 0.006 0.000 0.298 444 I C -1.804 174.261 176.117 -0.087 0.000 1.089 444 I CA -0.745 60.567 61.300 0.020 0.000 1.041 444 I CB 2.325 40.138 38.000 -0.312 0.000 1.235 444 I HN 0.699 nan 8.210 nan 0.000 0.423 445 Y N 7.086 127.066 120.300 -0.533 0.000 2.350 445 Y HA 0.338 4.891 4.550 0.006 0.000 0.340 445 Y C -0.148 175.474 175.900 -0.462 0.000 1.006 445 Y CA -0.215 57.339 58.100 -0.910 0.000 1.166 445 Y CB 0.984 38.673 38.460 -1.285 0.000 1.168 445 Y HN 0.639 nan 8.280 nan 0.000 0.502 446 C N 5.269 123.957 119.300 -1.021 0.000 2.415 446 C HA 0.321 4.785 4.460 0.006 0.000 0.369 446 C C 1.097 175.539 174.990 -0.913 0.000 1.279 446 C CA -0.213 58.340 59.018 -0.774 0.000 1.886 446 C CB -0.469 26.812 27.740 -0.765 0.000 2.468 446 C HN 1.004 nan 8.230 nan 0.000 0.553 447 S N 3.221 118.495 115.700 -0.710 0.000 2.650 447 S HA 0.023 4.496 4.470 0.006 0.000 0.219 447 S C 0.617 175.145 174.600 -0.120 0.000 0.960 447 S CA -0.016 57.920 58.200 -0.440 0.000 0.925 447 S CB -0.692 62.245 63.200 -0.439 0.000 0.775 447 S HN 0.901 nan 8.310 nan 0.000 0.525 448 H N 1.632 120.665 119.070 -0.062 0.000 2.886 448 H HA 0.277 4.837 4.556 0.006 0.000 0.329 448 H C 1.400 176.695 175.328 -0.055 0.000 1.044 448 H CA 1.311 57.394 56.048 0.059 0.000 1.456 448 H CB 0.177 29.915 29.762 -0.040 0.000 1.464 448 H HN 0.380 nan 8.280 nan 0.000 0.573 449 G N 5.704 114.139 108.800 -0.609 0.000 2.672 449 G HA2 -0.419 3.545 3.960 0.006 0.000 0.324 449 G HA3 -0.419 3.545 3.960 0.006 0.000 0.324 449 G C 0.884 175.700 174.900 -0.140 0.000 1.286 449 G CA 0.750 45.614 45.100 -0.392 0.000 1.004 449 G HN 0.699 nan 8.290 nan 0.000 0.548 450 D N 2.425 122.783 120.400 -0.071 0.000 2.264 450 D HA 0.367 5.010 4.640 0.006 0.000 0.208 450 D C 1.545 177.877 176.300 0.053 0.000 0.966 450 D CA 2.437 56.439 54.000 0.004 0.000 0.864 450 D CB -0.412 40.401 40.800 0.023 0.000 0.933 450 D HN 1.817 nan 8.370 nan 0.000 0.499 451 G N 0.206 109.016 108.800 0.016 0.000 2.662 451 G HA2 0.114 4.077 3.960 0.006 0.000 0.686 451 G HA3 0.114 4.077 3.960 0.006 0.000 0.686 451 G C -0.802 174.072 174.900 -0.043 0.000 1.271 451 G CA -0.387 44.628 45.100 -0.142 0.000 0.816 451 G HN 0.622 nan 8.290 nan 0.000 0.608 452 H N -3.102 115.617 119.070 -0.584 0.000 3.005 452 H HA 0.591 5.151 4.556 0.006 0.000 0.311 452 H C -1.441 173.641 175.328 -0.410 0.000 1.366 452 H CA -1.445 54.448 56.048 -0.259 0.000 1.210 452 H CB 0.355 30.078 29.762 -0.064 0.000 1.894 452 H HN 0.780 nan 8.280 nan 0.000 0.520 453 W N 2.347 123.545 121.300 -0.171 0.000 2.438 453 W HA 0.544 5.207 4.660 0.005 0.000 0.324 453 W C -0.419 175.941 176.519 -0.264 0.000 1.119 453 W CA -0.498 56.715 57.345 -0.220 0.000 1.221 453 W CB 1.984 31.353 29.460 -0.151 0.000 1.253 453 W HN 0.633 nan 8.180 nan 0.000 0.555 454 V N -0.679 119.215 119.914 -0.034 0.000 3.040 454 V HA 0.533 4.657 4.120 0.006 0.000 0.312 454 V C -0.782 175.267 176.094 -0.075 0.000 1.115 454 V CA -1.594 60.653 62.300 -0.089 0.000 0.998 454 V CB 1.445 33.256 31.823 -0.020 0.000 1.042 454 V HN 0.555 nan 8.190 nan 0.000 0.433 455 H N 1.960 121.076 119.070 0.076 0.000 2.690 455 H HA 0.607 5.166 4.556 0.005 0.000 0.314 455 H C 1.303 176.692 175.328 0.101 0.000 1.069 455 H CA 0.301 56.396 56.048 0.078 0.000 1.436 455 H CB 1.858 31.672 29.762 0.085 0.000 1.462 455 H HN 0.999 nan 8.280 nan 0.000 0.511 456 A N 3.167 126.114 122.820 0.212 0.000 1.917 456 A HA -0.283 4.041 4.320 0.006 0.000 0.219 456 A C 2.177 179.936 177.584 0.291 0.000 1.182 456 A CA 1.858 53.985 52.037 0.149 0.000 0.633 456 A CB -0.478 18.512 19.000 -0.016 0.000 0.819 456 A HN 0.881 nan 8.150 nan 0.000 0.448 457 Q N -0.964 119.071 119.800 0.392 0.000 2.124 457 Q HA -0.191 4.153 4.340 0.006 0.000 0.202 457 Q C 1.962 178.000 176.000 0.064 0.000 0.977 457 Q CA 1.786 57.687 55.803 0.165 0.000 0.850 457 Q CB -0.341 28.357 28.738 -0.068 0.000 0.901 457 Q HN 0.735 nan 8.270 nan 0.000 0.429 458 C N 0.224 119.605 119.300 0.134 0.000 2.437 458 C HA -0.005 4.459 4.460 0.006 0.000 0.283 458 C C 2.065 177.117 174.990 0.104 0.000 1.424 458 C CA 0.214 59.298 59.018 0.110 0.000 1.782 458 C CB -0.588 27.257 27.740 0.175 0.000 1.833 458 C HN 0.557 nan 8.230 nan 0.000 0.532 459 M N 0.051 119.730 119.600 0.132 0.000 2.495 459 M HA 0.081 4.565 4.480 0.006 0.000 0.237 459 M C 0.278 176.655 176.300 0.129 0.000 1.131 459 M CA 0.857 56.242 55.300 0.141 0.000 1.032 459 M CB -0.860 31.859 32.600 0.198 0.000 1.513 459 M HN 0.299 nan 8.290 nan 0.000 0.488 460 D N 1.262 121.730 120.400 0.113 0.000 2.870 460 D HA -0.160 4.484 4.640 0.006 0.000 0.228 460 D C -0.333 176.060 176.300 0.155 0.000 1.147 460 D CA 0.450 54.514 54.000 0.107 0.000 0.757 460 D CB -1.762 39.085 40.800 0.078 0.000 1.091 460 D HN 0.348 nan 8.370 nan 0.000 0.429 461 L N 1.023 122.364 121.223 0.198 0.000 2.360 461 L HA 0.150 4.494 4.340 0.006 0.000 0.276 461 L C 1.316 178.356 176.870 0.283 0.000 1.121 461 L CA 0.083 55.034 54.840 0.185 0.000 0.845 461 L CB 0.600 42.718 42.059 0.099 0.000 1.143 461 L HN -0.111 nan 8.230 nan 0.000 0.452 462 E N 1.919 122.236 120.200 0.194 0.000 2.390 462 E HA -0.059 4.295 4.350 0.006 0.000 0.261 462 E C 0.725 177.447 176.600 0.203 0.000 1.076 462 E CA -0.108 56.412 56.400 0.201 0.000 0.905 462 E CB 0.996 30.756 29.700 0.100 0.000 0.984 462 E HN 0.568 nan 8.360 nan 0.000 0.427 463 E N 2.799 123.154 120.200 0.258 0.000 2.070 463 E HA -0.308 4.045 4.350 0.006 0.000 0.197 463 E C 1.991 178.557 176.600 -0.056 0.000 1.004 463 E CA 1.900 58.411 56.400 0.186 0.000 0.805 463 E CB 0.056 29.883 29.700 0.211 0.000 0.744 463 E HN 0.521 nan 8.360 nan 0.000 0.451 464 R N -0.304 120.125 120.500 -0.119 0.000 2.120 464 R HA -0.087 4.257 4.340 0.006 0.000 0.234 464 R C 2.069 177.975 176.300 -0.656 0.000 1.123 464 R CA 1.831 57.709 56.100 -0.370 0.000 0.975 464 R CB -0.711 29.413 30.300 -0.294 0.000 0.866 464 R HN 0.045 nan 8.270 nan 0.000 0.446 465 T N 1.838 116.208 114.554 -0.307 0.000 2.777 465 T HA -0.039 4.315 4.350 0.006 0.000 0.266 465 T C 1.821 176.424 174.700 -0.161 0.000 1.040 465 T CA 1.069 63.057 62.100 -0.186 0.000 1.141 465 T CB -0.162 68.688 68.868 -0.030 0.000 0.868 465 T HN 0.165 nan 8.240 nan 0.000 0.444 466 L N 0.837 121.955 121.223 -0.175 0.000 1.989 466 L HA -0.109 4.234 4.340 0.006 0.000 0.211 466 L C 2.320 179.089 176.870 -0.168 0.000 1.071 466 L CA 1.500 56.209 54.840 -0.217 0.000 0.749 466 L CB -0.390 41.458 42.059 -0.352 0.000 0.890 466 L HN 0.213 nan 8.230 nan 0.000 0.431 467 I N -0.474 119.995 120.570 -0.168 0.000 2.226 467 I HA -0.330 3.844 4.170 0.006 0.000 0.245 467 I C 2.404 178.548 176.117 0.045 0.000 1.100 467 I CA 1.675 62.930 61.300 -0.074 0.000 1.374 467 I CB -1.722 36.242 38.000 -0.060 0.000 1.057 467 I HN 0.434 nan 8.210 nan 0.000 0.413 468 H N 0.285 119.342 119.070 -0.022 0.000 2.387 468 H HA -0.101 4.458 4.556 0.006 0.000 0.299 468 H C 2.449 177.768 175.328 -0.015 0.000 1.090 468 H CA 0.692 56.735 56.048 -0.009 0.000 1.332 468 H CB 0.054 29.819 29.762 0.005 0.000 1.386 468 H HN 0.216 nan 8.280 nan 0.000 0.516 469 L N 0.583 121.855 121.223 0.082 0.000 2.083 469 L HA -0.183 4.160 4.340 0.006 0.000 0.209 469 L C 2.725 179.597 176.870 0.003 0.000 1.083 469 L CA 1.348 56.201 54.840 0.020 0.000 0.752 469 L CB -0.295 41.722 42.059 -0.070 0.000 0.899 469 L HN 0.357 nan 8.230 nan 0.000 0.433 470 S N -0.980 114.715 115.700 -0.009 0.000 2.453 470 S HA -0.141 4.333 4.470 0.006 0.000 0.231 470 S C 1.520 176.129 174.600 0.015 0.000 1.005 470 S CA 0.869 59.066 58.200 -0.005 0.000 0.949 470 S CB -0.239 62.951 63.200 -0.017 0.000 0.774 470 S HN 0.526 nan 8.310 nan 0.000 0.510 471 E N 0.863 121.083 120.200 0.033 0.000 2.474 471 E HA 0.294 4.648 4.350 0.006 0.000 0.195 471 E C 0.938 177.551 176.600 0.022 0.000 1.039 471 E CA 0.092 56.511 56.400 0.030 0.000 0.881 471 E CB 0.488 30.215 29.700 0.044 0.000 0.970 471 E HN 0.629 nan 8.360 nan 0.000 0.486 472 G N 0.501 109.316 108.800 0.026 0.000 2.735 472 G HA2 0.253 4.216 3.960 0.006 0.000 0.301 472 G HA3 0.253 4.216 3.960 0.006 0.000 0.301 472 G C 0.344 175.254 174.900 0.016 0.000 1.279 472 G CA -0.426 44.686 45.100 0.020 0.000 1.019 472 G HN 0.077 nan 8.290 nan 0.000 0.497 473 S N -0.908 114.801 115.700 0.016 0.000 2.554 473 S HA 0.173 4.647 4.470 0.006 0.000 0.226 473 S C 0.454 175.067 174.600 0.021 0.000 0.980 473 S CA -0.553 57.654 58.200 0.012 0.000 0.939 473 S CB -0.176 63.029 63.200 0.008 0.000 0.832 473 S HN 0.408 nan 8.310 nan 0.000 0.486 474 N N 2.839 121.560 118.700 0.035 0.000 2.458 474 N HA 0.128 4.872 4.740 0.006 0.000 0.258 474 N C -0.245 175.297 175.510 0.053 0.000 1.219 474 N CA 0.405 53.487 53.050 0.054 0.000 0.902 474 N CB 0.607 39.138 38.487 0.072 0.000 1.076 474 N HN 0.450 nan 8.380 nan 0.000 0.455 475 K N 1.393 121.825 120.400 0.053 0.000 2.168 475 K HA 0.119 4.442 4.320 0.006 0.000 0.258 475 K C -0.593 176.004 176.600 -0.005 0.000 1.010 475 K CA -0.087 56.190 56.287 -0.016 0.000 0.929 475 K CB 0.723 33.197 32.500 -0.044 0.000 0.998 475 K HN 0.486 nan 8.250 nan 0.000 0.479 476 Y N 1.128 121.236 120.300 -0.321 0.000 2.462 476 Y HA 0.337 4.890 4.550 0.006 0.000 0.346 476 Y C -1.618 173.949 175.900 -0.555 0.000 0.976 476 Y CA -0.879 57.058 58.100 -0.271 0.000 1.044 476 Y CB 1.174 39.525 38.460 -0.182 0.000 1.230 476 Y HN 0.439 nan 8.280 nan 0.000 0.455 477 Y N 4.669 124.401 120.300 -0.947 0.000 2.361 477 Y HA 0.415 4.968 4.550 0.006 0.000 0.337 477 Y C 0.248 175.547 175.900 -1.002 0.000 0.965 477 Y CA -1.218 56.484 58.100 -0.663 0.000 1.091 477 Y CB 1.056 39.351 38.460 -0.276 0.000 1.182 477 Y HN 0.931 nan 8.280 nan 0.000 0.450 478 C N 1.476 120.488 119.300 -0.479 0.000 2.705 478 C HA 0.118 4.581 4.460 0.006 0.000 0.382 478 C C 1.609 176.506 174.990 -0.154 0.000 1.322 478 C CA -0.618 58.249 59.018 -0.252 0.000 2.290 478 C CB 0.479 28.167 27.740 -0.087 0.000 2.650 478 C HN 0.917 nan 8.230 nan 0.000 0.695 479 N N 0.846 119.512 118.700 -0.056 0.000 2.334 479 N HA -0.144 4.600 4.740 0.006 0.000 0.187 479 N C 1.535 176.996 175.510 -0.082 0.000 1.016 479 N CA 1.735 54.761 53.050 -0.039 0.000 0.879 479 N CB -0.307 38.185 38.487 0.009 0.000 0.965 479 N HN 0.794 nan 8.380 nan 0.000 0.438 480 E N -0.550 119.549 120.200 -0.168 0.000 2.170 480 E HA -0.032 4.321 4.350 0.006 0.000 0.191 480 E C 0.816 177.300 176.600 -0.194 0.000 0.981 480 E CA 0.578 56.838 56.400 -0.234 0.000 0.830 480 E CB 0.029 29.485 29.700 -0.406 0.000 0.775 480 E HN 0.638 nan 8.360 nan 0.000 0.470 481 H N -0.992 117.989 119.070 -0.149 0.000 2.652 481 H HA 0.075 4.635 4.556 0.006 0.000 0.274 481 H C 1.889 177.133 175.328 -0.141 0.000 1.021 481 H CA -0.207 55.696 56.048 -0.242 0.000 1.187 481 H CB 0.746 30.309 29.762 -0.332 0.000 1.505 481 H HN -0.049 nan 8.280 nan 0.000 0.530 482 V N 0.670 120.582 119.914 -0.004 0.000 2.439 482 V HA -0.264 3.859 4.120 0.006 0.000 0.253 482 V C 0.943 176.965 176.094 -0.121 0.000 1.074 482 V CA 1.440 63.701 62.300 -0.065 0.000 1.076 482 V CB -0.542 31.250 31.823 -0.052 0.000 0.664 482 V HN 0.450 nan 8.190 nan 0.000 0.461 483 Q N -0.064 119.689 119.800 -0.078 0.000 2.235 483 Q HA 0.639 4.983 4.340 0.006 0.000 0.250 483 Q C -0.189 175.765 176.000 -0.077 0.000 0.909 483 Q CA -0.057 55.700 55.803 -0.077 0.000 0.910 483 Q CB 1.692 30.402 28.738 -0.047 0.000 1.223 483 Q HN 0.502 nan 8.270 nan 0.000 0.432 484 I N 0.199 120.719 120.570 -0.083 0.000 2.532 484 I HA 0.834 5.008 4.170 0.006 0.000 0.292 484 I C 0.233 176.328 176.117 -0.037 0.000 1.014 484 I CA -0.097 61.164 61.300 -0.064 0.000 1.340 484 I CB 0.622 38.574 38.000 -0.081 0.000 1.422 484 I HN 0.918 nan 8.210 nan 0.000 0.528 485 A N 0.000 122.807 122.820 -0.022 0.000 2.254 485 A HA 0.000 4.324 4.320 0.006 0.000 0.244 485 A CA 0.000 nan 52.037 nan 0.000 0.836 485 A CB 0.000 19.004 19.000 0.006 0.000 0.831 485 A HN 0.000 nan 8.150 nan 0.000 0.486